8794 lines
377 KiB
Plaintext
8794 lines
377 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) : Sat Jan 18 07:21:17 2020
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Host name : nazare095.cluster
|
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|
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|
* Work memory size : 1280000000 = 9.537 gigabytes.
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* Directories for basis set searches:
|
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1) /home/CEISAM/jacquemin-d/TITOU/LIH/QZ
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2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
|
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Compilation information
|
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|
-----------------------
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Who compiled | blondel-a
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Host | jaws.cluster
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System | Linux-3.10.0-862.9.1.el7.x86_64
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CMake generator | Unix Makefiles
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Processor | x86_64
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64-bit integers | ON
|
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MPI | OFF
|
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|
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
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|
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
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| ibraries_2018.3.222/linux/bin/intel64/ifort
|
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|
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
|
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|
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
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|
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
|||
|
| ibraries_2018.3.222/linux/bin/intel64/icc
|
|||
|
C compiler version | icc (ICC) 18.0.3 20180410
|
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|
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
|||
|
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
|||
|
| 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-pVQZ
|
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CO/Scan
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Dalton Run w/o symmetry
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AtomTypes=2 Charge=0 Cartesian
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Charge=3.0 Atoms=1
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Li 0.0000000 0.0000000000 0.000
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Charge=1.0 Atoms=1
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H 0.00000000 0.0000000000 1.200
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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: 3.00000
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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 = 3 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
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|
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Atomic type no. 2
|
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--------------------
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Nuclear charge: 1.00000
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Number of symmetry independent centers: 1
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Number of basis sets to read; 2
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Basis set file used for this atomic type with Z = 1 :
|
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
|
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|
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|
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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
|
|||
|
----------------------------
|
|||
|
3 : 0.00000000 0.00000000 -0.15072478 Isotope 1
|
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1 : 0.00000000 0.00000000 1.04927522 Isotope 1
|
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|
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|
The following elements were found: X Y
|
|||
|
|
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|
|
|||
|
SYMGRP: Point group information
|
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|
-------------------------------
|
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|
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|
@ Full point group is: C(oo,v)
|
|||
|
@ Represented as: C2v
|
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|
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|
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
|
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|
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|
* The point group was generated by:
|
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|
|||
|
Reflection in the yz-plane
|
|||
|
Reflection in the xz-plane
|
|||
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|
|||
|
* Group multiplication table
|
|||
|
|
|||
|
| E C2z Oxz Oyz
|
|||
|
-----+--------------------
|
|||
|
E | E C2z Oxz Oyz
|
|||
|
C2z | C2z E Oyz Oxz
|
|||
|
Oxz | Oxz Oyz E C2z
|
|||
|
Oyz | Oyz Oxz C2z E
|
|||
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|
|||
|
* Character table
|
|||
|
|
|||
|
| E C2z Oxz Oyz
|
|||
|
-----+--------------------
|
|||
|
A1 | 1 1 1 1
|
|||
|
B1 | 1 -1 1 -1
|
|||
|
B2 | 1 -1 -1 1
|
|||
|
A2 | 1 1 -1 -1
|
|||
|
|
|||
|
* Direct product table
|
|||
|
|
|||
|
| A1 B1 B2 A2
|
|||
|
-----+--------------------
|
|||
|
A1 | A1 B1 B2 A2
|
|||
|
B1 | B1 A1 A2 B2
|
|||
|
B2 | B2 A2 A1 B1
|
|||
|
A2 | A2 B2 B1 A1
|
|||
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|
|||
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|
|||
|
Isotopic Masses
|
|||
|
---------------
|
|||
|
|
|||
|
Li 7.016005
|
|||
|
H 1.007825
|
|||
|
|
|||
|
Total mass: 8.023830 amu
|
|||
|
Natural abundance: 92.486 %
|
|||
|
|
|||
|
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
|||
|
|
|||
|
|
|||
|
Atoms and basis sets
|
|||
|
--------------------
|
|||
|
|
|||
|
Number of atom types : 2
|
|||
|
Total number of atoms: 2
|
|||
|
|
|||
|
Basis set used is "cc-pVQZ" from the basis set library.
|
|||
|
|
|||
|
label atoms charge prim cont basis
|
|||
|
----------------------------------------------------------------------
|
|||
|
Li 1 3.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
|
|||
|
H 1 1.0000 37 35 [6s3p2d1f|4s3p2d1f]
|
|||
|
----------------------------------------------------------------------
|
|||
|
total: 2 4.0000 120 105
|
|||
|
----------------------------------------------------------------------
|
|||
|
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
|
|||
|
Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.1507247786
|
|||
|
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.0492752214
|
|||
|
|
|||
|
|
|||
|
Symmetry Coordinates
|
|||
|
--------------------
|
|||
|
|
|||
|
Number of coordinates in each symmetry: 2 2 2 0
|
|||
|
|
|||
|
Symmetry A1 ( 1)
|
|||
|
|
|||
|
1 Li z 3
|
|||
|
2 H z 6
|
|||
|
|
|||
|
Symmetry B1 ( 2)
|
|||
|
|
|||
|
3 Li x 1
|
|||
|
4 H x 4
|
|||
|
|
|||
|
Symmetry B2 ( 3)
|
|||
|
|
|||
|
5 Li y 2
|
|||
|
6 H y 5
|
|||
|
|
|||
|
|
|||
|
Interatomic separations (in Angstrom):
|
|||
|
--------------------------------------
|
|||
|
|
|||
|
Li H
|
|||
|
------ ------
|
|||
|
Li : 0.000000
|
|||
|
H : 0.635013 0.000000
|
|||
|
|
|||
|
|
|||
|
Max interatomic separation is 0.6350 Angstrom ( 1.2000 Bohr)
|
|||
|
between atoms 2 and 1, "H " and "Li ".
|
|||
|
|
|||
|
Min HX interatomic separation is 0.6350 Angstrom ( 1.2000 Bohr)
|
|||
|
|
|||
|
@ WARNING: Number of short HX and YX bond lengths: 1 0
|
|||
|
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
|
|||
|
@ WARNING: but "Angstrom" was not specified in .mol file
|
|||
|
|
|||
|
|
|||
|
Bond distances (Angstrom):
|
|||
|
--------------------------
|
|||
|
|
|||
|
atom 1 atom 2 distance
|
|||
|
------ ------ --------
|
|||
|
bond distance: H Li 0.635013
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Principal moments of inertia (u*A**2) and principal axes
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
IA 0.000000 0.000000 0.000000 1.000000
|
|||
|
IB 0.355351 0.000000 1.000000 0.000000
|
|||
|
IC 0.355351 1.000000 0.000000 0.000000
|
|||
|
|
|||
|
|
|||
|
Rotational constants
|
|||
|
--------------------
|
|||
|
|
|||
|
@ The molecule is linear.
|
|||
|
|
|||
|
B = 1422194.98 MHz ( 47.439318 cm-1)
|
|||
|
|
|||
|
|
|||
|
@ Nuclear repulsion energy : 2.500000000000 Hartree
|
|||
|
|
|||
|
|
|||
|
Symmetry Orbitals
|
|||
|
-----------------
|
|||
|
|
|||
|
Number of orbitals in each symmetry: 46 24 24 11
|
|||
|
|
|||
|
|
|||
|
Symmetry A1 ( 1)
|
|||
|
|
|||
|
1 Li s 1
|
|||
|
2 Li s 2
|
|||
|
3 Li s 3
|
|||
|
4 Li s 4
|
|||
|
5 Li s 5
|
|||
|
6 Li pz 8
|
|||
|
7 Li pz 11
|
|||
|
8 Li pz 14
|
|||
|
9 Li pz 17
|
|||
|
10 Li dxx 18
|
|||
|
11 Li dyy 21
|
|||
|
12 Li dzz 23
|
|||
|
13 Li dxx 24
|
|||
|
14 Li dyy 27
|
|||
|
15 Li dzz 29
|
|||
|
16 Li dxx 30
|
|||
|
17 Li dyy 33
|
|||
|
18 Li dzz 35
|
|||
|
19 Li fxxz 38
|
|||
|
20 Li fyyz 43
|
|||
|
21 Li fzzz 45
|
|||
|
22 Li fxxz 48
|
|||
|
23 Li fyyz 53
|
|||
|
24 Li fzzz 55
|
|||
|
25 Li g500 56
|
|||
|
26 Li g500 59
|
|||
|
27 Li g500 61
|
|||
|
28 Li g500 66
|
|||
|
29 Li g500 68
|
|||
|
30 Li g500 70
|
|||
|
31 H s 71
|
|||
|
32 H s 72
|
|||
|
33 H s 73
|
|||
|
34 H s 74
|
|||
|
35 H pz 77
|
|||
|
36 H pz 80
|
|||
|
37 H pz 83
|
|||
|
38 H dxx 84
|
|||
|
39 H dyy 87
|
|||
|
40 H dzz 89
|
|||
|
41 H dxx 90
|
|||
|
42 H dyy 93
|
|||
|
43 H dzz 95
|
|||
|
44 H fxxz 98
|
|||
|
45 H fyyz 103
|
|||
|
46 H fzzz 105
|
|||
|
|
|||
|
|
|||
|
Symmetry B1 ( 2)
|
|||
|
|
|||
|
47 Li px 6
|
|||
|
48 Li px 9
|
|||
|
49 Li px 12
|
|||
|
50 Li px 15
|
|||
|
51 Li dxz 20
|
|||
|
52 Li dxz 26
|
|||
|
53 Li dxz 32
|
|||
|
54 Li fxxx 36
|
|||
|
55 Li fxyy 39
|
|||
|
56 Li fxzz 41
|
|||
|
57 Li fxxx 46
|
|||
|
58 Li fxyy 49
|
|||
|
59 Li fxzz 51
|
|||
|
60 Li g500 58
|
|||
|
61 Li g500 63
|
|||
|
62 Li g500 65
|
|||
|
63 H px 75
|
|||
|
64 H px 78
|
|||
|
65 H px 81
|
|||
|
66 H dxz 86
|
|||
|
67 H dxz 92
|
|||
|
68 H fxxx 96
|
|||
|
69 H fxyy 99
|
|||
|
70 H fxzz 101
|
|||
|
|
|||
|
|
|||
|
Symmetry B2 ( 3)
|
|||
|
|
|||
|
71 Li py 7
|
|||
|
72 Li py 10
|
|||
|
73 Li py 13
|
|||
|
74 Li py 16
|
|||
|
75 Li dyz 22
|
|||
|
76 Li dyz 28
|
|||
|
77 Li dyz 34
|
|||
|
78 Li fxxy 37
|
|||
|
79 Li fyyy 42
|
|||
|
80 Li fyzz 44
|
|||
|
81 Li fxxy 47
|
|||
|
82 Li fyyy 52
|
|||
|
83 Li fyzz 54
|
|||
|
84 Li g500 60
|
|||
|
85 Li g500 67
|
|||
|
86 Li g500 69
|
|||
|
87 H py 76
|
|||
|
88 H py 79
|
|||
|
89 H py 82
|
|||
|
90 H dyz 88
|
|||
|
91 H dyz 94
|
|||
|
92 H fxxy 97
|
|||
|
93 H fyyy 102
|
|||
|
94 H fyzz 104
|
|||
|
|
|||
|
|
|||
|
Symmetry A2 ( 4)
|
|||
|
|
|||
|
95 Li dxy 19
|
|||
|
96 Li dxy 25
|
|||
|
97 Li dxy 31
|
|||
|
98 Li fxyz 40
|
|||
|
99 Li fxyz 50
|
|||
|
100 Li g500 57
|
|||
|
101 Li g500 62
|
|||
|
102 Li g500 64
|
|||
|
103 H dxy 85
|
|||
|
104 H dxy 91
|
|||
|
105 H fxyz 100
|
|||
|
|
|||
|
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
|
|||
|
|
|||
|
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
|
|||
|
|
|||
|
|
|||
|
.---------------------------------------.
|
|||
|
| Starting in Integral Section (HERMIT) |
|
|||
|
`---------------------------------------'
|
|||
|
|
|||
|
|
|||
|
|
|||
|
***************************************************************************************
|
|||
|
****************** Output from **INTEGRALS input processing (HERMIT) ******************
|
|||
|
***************************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*************************************************************************
|
|||
|
****************** Output from HERMIT input processing ******************
|
|||
|
*************************************************************************
|
|||
|
|
|||
|
|
|||
|
Default print level: 1
|
|||
|
|
|||
|
* Nuclear model: Point charge
|
|||
|
|
|||
|
Calculation of one- and two-electron Hamiltonian integrals.
|
|||
|
|
|||
|
The following one-electron property integrals are calculated as requested:
|
|||
|
- overlap integrals
|
|||
|
- dipole length integrals
|
|||
|
- Geometrical derivatives of overlap integrals
|
|||
|
- Geometrical derivatives of one-electron Hamiltonian integrals
|
|||
|
|
|||
|
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
|
|||
|
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
|
|||
|
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
|||
|
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
|||
|
|
|||
|
|
|||
|
************************************************************************
|
|||
|
************************** Output from HERINT **************************
|
|||
|
************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Nuclear contribution to dipole moments
|
|||
|
--------------------------------------
|
|||
|
|
|||
|
au Debye C m (/(10**-30)
|
|||
|
|
|||
|
z 0.59710089 1.51767897 5.06243213
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Threshold for neglecting two-electron integrals: 1.00D-12
|
|||
|
HERMIT - Number of two-electron integrals written: 3569781 ( 23.0% )
|
|||
|
HERMIT - Megabytes written: 40.878
|
|||
|
|
|||
|
Time used in TWOINT is 1.94 seconds
|
|||
|
Total CPU time used in HERMIT: 2.18 seconds
|
|||
|
Total wall time used in HERMIT: 0.56 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: 4 1 1 0
|
|||
|
|
|||
|
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
|
|||
|
-2.600267 -0.480772 -0.151549 -0.071412
|
|||
|
|
|||
|
Huckel EWMO eigenvalues for symmetry : 2
|
|||
|
-0.130000
|
|||
|
|
|||
|
Huckel EWMO eigenvalues for symmetry : 3
|
|||
|
-0.130000
|
|||
|
|
|||
|
**********************************************************************
|
|||
|
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
|||
|
**********************************************************************
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Sat Jan 18 07:21:18 2020
|
|||
|
Host name : nazare095.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 4
|
|||
|
@ 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 105 | 46 24 24 11
|
|||
|
@ Number of basis functions 105 | 46 24 24 11
|
|||
|
|
|||
|
** Automatic occupation of RHF orbitals **
|
|||
|
|
|||
|
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
|||
|
-- Initial occupation of symmetries is :
|
|||
|
@ Occupied SCF orbitals 2 | 2 0 0 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 4 electrons.
|
|||
|
|
|||
|
Iter Total energy Error norm Delta(E) SCF occupation
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
|
|||
|
Calculating AOSUPINT
|
|||
|
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
|||
|
Threshold for discarding integrals : 1.00D-12 )
|
|||
|
CPU time used in FORMSUP is 0.84 seconds
|
|||
|
WALL time used in FORMSUP is 0.26 seconds
|
|||
|
@ 1 -7.42476596086 1.74D+00 -7.42D+00 2 0 0 0
|
|||
|
Virial theorem: -V/T = 1.804884
|
|||
|
@ MULPOP Li 0.56; H -0.56;
|
|||
|
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 2 -7.50719537625 2.82D-01 -8.24D-02 2 0 0 0
|
|||
|
Virial theorem: -V/T = 1.859436
|
|||
|
@ MULPOP Li -0.06; H 0.06;
|
|||
|
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 3 -7.51636252496 8.01D-02 -9.17D-03 2 0 0 0
|
|||
|
Virial theorem: -V/T = 1.865012
|
|||
|
@ MULPOP Li -0.03; H 0.03;
|
|||
|
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 4 -7.51877789416 3.71D-02 -2.42D-03 2 0 0 0
|
|||
|
Virial theorem: -V/T = 1.866447
|
|||
|
@ MULPOP Li 0.05; H -0.05;
|
|||
|
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 5 -7.51976808355 9.53D-03 -9.90D-04 2 0 0 0
|
|||
|
Virial theorem: -V/T = 1.867032
|
|||
|
@ MULPOP Li 0.11; H -0.11;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 6 -7.51985840531 2.08D-03 -9.03D-05 2 0 0 0
|
|||
|
Virial theorem: -V/T = 1.867046
|
|||
|
@ MULPOP Li 0.11; H -0.11;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 7 -7.51986273286 2.87D-04 -4.33D-06 2 0 0 0
|
|||
|
Virial theorem: -V/T = 1.867081
|
|||
|
@ MULPOP Li 0.11; H -0.11;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 8 -7.51986276594 4.23D-05 -3.31D-08 2 0 0 0
|
|||
|
Virial theorem: -V/T = 1.867077
|
|||
|
@ MULPOP Li 0.11; H -0.11;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 9 -7.51986276649 4.84D-06 -5.49D-10 2 0 0 0
|
|||
|
Virial theorem: -V/T = 1.867077
|
|||
|
@ MULPOP Li 0.11; H -0.11;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 10 -7.51986276650 9.52D-07 -9.59D-12 2 0 0 0
|
|||
|
|
|||
|
@ *** DIIS converged in 10 iterations !
|
|||
|
@ Converged SCF energy, gradient: -7.519862766502 9.52D-07
|
|||
|
- total time used in SIRFCK : 0.00 seconds
|
|||
|
|
|||
|
|
|||
|
*** SCF orbital energy analysis ***
|
|||
|
|
|||
|
Only the 20 lowest virtual orbital energies printed in each symmetry.
|
|||
|
|
|||
|
Number of electrons : 4
|
|||
|
Orbital occupations : 2 0 0 0
|
|||
|
|
|||
|
Sym Hartree-Fock orbital energies
|
|||
|
|
|||
|
1 A1 -2.61175534 -0.29059419 -0.00160447 0.04913455 0.05409472
|
|||
|
0.14728078 0.17155199 0.17610863 0.18230325 0.35533872
|
|||
|
0.39467858 0.44840503 0.45924515 0.46244841 0.50757974
|
|||
|
0.68832471 0.80239482 0.93400397 0.99521833 1.03836925
|
|||
|
1.18229410 1.23899499
|
|||
|
|
|||
|
2 B1 0.03049541 0.09897565 0.17693311 0.26119877 0.45206933
|
|||
|
0.49527009 0.50448405 0.58202123 0.97203795 1.12805686
|
|||
|
1.23737123 1.25125973 1.27832461 1.35176020 1.81754682
|
|||
|
2.00169695 2.92306902 3.57486772 4.70761668 5.76148010
|
|||
|
|
|||
|
3 B2 0.03049541 0.09897565 0.17693311 0.26119877 0.45206933
|
|||
|
0.49527009 0.50448405 0.58202123 0.97203795 1.12805686
|
|||
|
1.23737123 1.25125973 1.27832461 1.35176020 1.81754682
|
|||
|
2.00169695 2.92306902 3.57486772 4.70761668 5.76148010
|
|||
|
|
|||
|
4 A2 0.17155199 0.45924515 0.50757974 0.99521833 1.23899499
|
|||
|
1.25164664 1.31769853 1.95612559 3.18403015 6.28555636
|
|||
|
8.86106496
|
|||
|
|
|||
|
E(LUMO) : -0.00160447 au (symmetry 1)
|
|||
|
- E(HOMO) : -0.29059419 au (symmetry 1)
|
|||
|
------------------------------------------
|
|||
|
gap : 0.28898973 au
|
|||
|
|
|||
|
--- Writing SIRIFC interface file
|
|||
|
|
|||
|
CPU and wall time for SCF : 1.471 0.422
|
|||
|
|
|||
|
|
|||
|
.-----------------------------------.
|
|||
|
| --- Final results from SIRIUS --- |
|
|||
|
`-----------------------------------'
|
|||
|
|
|||
|
|
|||
|
@ Spin multiplicity: 1
|
|||
|
@ Spatial symmetry: 1 ( irrep A1 in C2v )
|
|||
|
@ Total charge of molecule: 0
|
|||
|
|
|||
|
@ Final HF energy: -7.519862766502
|
|||
|
@ Nuclear repulsion: 2.500000000000
|
|||
|
@ Electronic energy: -10.019862766502
|
|||
|
|
|||
|
@ Final gradient norm: 0.000000952121
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Sat Jan 18 07:21:18 2020
|
|||
|
Host name : nazare095.cluster
|
|||
|
|
|||
|
|
|||
|
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
|||
|
|
|||
|
File label for MO orbitals: 18Jan20 FOCKDIIS
|
|||
|
|
|||
|
(Only coefficients > 0.0100 are printed.)
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 1 (A1 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 Li :s 0.9954 0.0458 -0.0089 0.0085 0.0270 -0.0801 -0.0000
|
|||
|
2 Li :s 0.0148 0.5046 0.0239 -0.0389 -0.0359 -0.0219 -0.0000
|
|||
|
3 Li :s 0.1477 -0.0070 13.5242 9.6009 44.9045 52.0928 -0.0000
|
|||
|
4 Li :s 0.1795 0.4399 -20.7846 -33.0618 -67.1951 -91.4103 0.0000
|
|||
|
5 Li :s -0.0058 0.0167 2.5999 3.8269 5.9506 5.5146 -0.0000
|
|||
|
6 Li :pz 0.0413 0.2001 -0.0730 -0.0491 0.0561 -0.0084 0.0000
|
|||
|
7 Li :pz 0.0156 0.0130 -0.3005 -2.5463 0.1165 -6.2915 0.0000
|
|||
|
8 Li :pz -0.0001 0.0593 0.2388 -1.6795 2.0403 -0.5485 -0.0000
|
|||
|
9 Li :pz -0.0001 0.0027 -0.5449 1.4233 -1.0546 0.5276 0.0000
|
|||
|
10 Li :dxx -0.0124 -0.0074 0.0067 0.0698 0.0127 0.1454 0.4100
|
|||
|
11 Li :dyy -0.0124 -0.0074 0.0067 0.0698 0.0127 0.1454 -0.4100
|
|||
|
12 Li :dzz -0.0036 -0.0056 -0.0828 0.0982 -0.3183 -0.3540 0.0000
|
|||
|
13 Li :dxx -0.0455 0.0041 0.4129 0.4100 1.0095 3.3781 -1.8354
|
|||
|
14 Li :dyy -0.0455 0.0041 0.4129 0.4100 1.0095 3.3781 1.8354
|
|||
|
15 Li :dzz -0.0451 0.0101 0.5725 0.1558 1.9280 2.9720 -0.0000
|
|||
|
16 Li :dxx -0.0275 -0.0327 2.3642 3.6606 7.6921 10.8452 0.9090
|
|||
|
17 Li :dyy -0.0275 -0.0327 2.3642 3.6606 7.6921 10.8452 -0.9090
|
|||
|
18 Li :dzz -0.0282 -0.0316 2.5890 3.2506 8.1391 12.4787 -0.0000
|
|||
|
19 Li :fxxz -0.0011 0.0123 0.0545 0.0572 0.1417 0.5160 0.0138
|
|||
|
20 Li :fyyz -0.0011 0.0123 0.0545 0.0572 0.1417 0.5160 -0.0138
|
|||
|
21 Li :fzzz -0.0006 0.0109 0.0392 0.0927 0.0990 0.3979 -0.0000
|
|||
|
22 Li :fxxz -0.0016 0.0127 0.1185 0.0671 0.3122 1.1685 -0.0421
|
|||
|
23 Li :fyyz -0.0016 0.0127 0.1185 0.0671 0.3122 1.1685 0.0421
|
|||
|
24 Li :fzzz -0.0022 0.0112 0.1518 0.0097 0.4167 1.2542 -0.0000
|
|||
|
25 Li :g500 0.0007 -0.0004 -0.0079 0.0043 -0.0148 -0.0587 0.1397
|
|||
|
26 Li :g500 0.0014 -0.0009 -0.0159 0.0085 -0.0297 -0.1174 -0.0000
|
|||
|
27 Li :g500 0.0011 -0.0023 -0.0265 0.0166 -0.0957 -0.1132 0.1398
|
|||
|
28 Li :g500 0.0007 -0.0004 -0.0079 0.0043 -0.0148 -0.0587 -0.1397
|
|||
|
29 Li :g500 0.0011 -0.0023 -0.0265 0.0166 -0.0957 -0.1132 -0.1398
|
|||
|
30 Li :g500 0.0005 -0.0019 -0.0171 0.0173 -0.0762 -0.0524 0.0000
|
|||
|
31 H :s 0.3561 0.8744 -0.1696 -0.1365 0.1860 0.1621 0.0000
|
|||
|
32 H :s -0.1006 -0.0155 0.0947 0.0551 0.1881 0.5969 -0.0000
|
|||
|
33 H :s -0.2297 -0.0814 0.7172 1.1306 1.6201 7.7036 -0.0000
|
|||
|
34 H :s -0.0853 -0.0699 -3.9204 7.3725 -12.8618 -17.6909 0.0000
|
|||
|
35 H :pz -0.0259 0.0044 0.0048 0.0491 -0.0036 0.1089 -0.0000
|
|||
|
36 H :pz 0.0553 -0.0234 -0.0181 -0.1964 -0.0087 -0.4645 0.0000
|
|||
|
37 H :pz 0.0241 0.0145 -0.1587 -0.3448 -0.3969 -1.1267 0.0000
|
|||
|
41 H :dxx -0.0052 -0.0009 0.0144 0.0023 0.0312 0.0743 -0.0004
|
|||
|
42 H :dyy -0.0052 -0.0009 0.0144 0.0023 0.0312 0.0743 0.0004
|
|||
|
43 H :dzz -0.0127 -0.0042 0.0156 0.0223 0.0323 0.0810 -0.0000
|
|||
|
44 H :fxxz -0.0045 0.0017 0.0010 0.0180 -0.0012 0.0375 -0.0002
|
|||
|
45 H :fyyz -0.0045 0.0017 0.0010 0.0180 -0.0012 0.0375 0.0002
|
|||
|
46 H :fzzz -0.0050 0.0019 0.0011 0.0171 -0.0014 0.0389 -0.0000
|
|||
|
|
|||
|
Orbital 8 9 10 11 12
|
|||
|
1 Li :s 0.0604 0.1224 0.2262 0.0713 -0.2179
|
|||
|
2 Li :s 0.2118 0.2983 0.5898 0.2308 -0.2298
|
|||
|
3 Li :s 76.4088 -13.4558-110.6545 47.4293 0.4887
|
|||
|
4 Li :s -96.7579 -27.0453 160.6390 10.3696 29.1814
|
|||
|
5 Li :s 5.5645 2.6510 -6.6342 -1.3004 -1.9165
|
|||
|
6 Li :pz -0.1303 0.0251 0.0592 0.1950 -0.0014
|
|||
|
7 Li :pz 2.2651 -3.3753 11.4007 5.8597 -4.7160
|
|||
|
8 Li :pz 4.0394 -4.5339 -2.6288 5.5444 1.3170
|
|||
|
9 Li :pz -1.0517 1.0457 0.1956 -0.8541 -0.0453
|
|||
|
10 Li :dxx 0.0732 0.1528 -0.8014 -0.1012 -0.2781
|
|||
|
11 Li :dyy 0.0732 0.1528 -0.8014 -0.1012 -0.2781
|
|||
|
12 Li :dzz -0.7123 0.7784 1.8327 -2.9939 -0.8645
|
|||
|
13 Li :dxx 0.8866 -1.2896 -5.8506 1.0365 4.8072
|
|||
|
14 Li :dyy 0.8866 -1.2896 -5.8506 1.0365 4.8072
|
|||
|
15 Li :dzz 3.8097 -2.4146 -10.7145 10.4859 2.6080
|
|||
|
16 Li :dxx 11.8644 2.8736 -21.3867 -0.2803 -3.4568
|
|||
|
17 Li :dyy 11.8644 2.8736 -21.3867 -0.2803 -3.4568
|
|||
|
18 Li :dzz 12.4935 0.5700 -23.7743 1.3478 -1.0316
|
|||
|
19 Li :fxxz 0.1639 -0.1800 -1.2121 0.1997 0.6126
|
|||
|
20 Li :fyyz 0.1639 -0.1800 -1.2121 0.1997 0.6126
|
|||
|
21 Li :fzzz 0.0854 0.0254 -0.8391 -0.1735 0.2505
|
|||
|
22 Li :fxxz 0.4233 -0.7014 -3.1512 1.6885 1.6388
|
|||
|
23 Li :fyyz 0.4233 -0.7014 -3.1512 1.6885 1.6388
|
|||
|
24 Li :fzzz 0.6559 -0.9192 -3.4902 1.8293 1.9114
|
|||
|
25 Li :g500 0.0104 0.0604 -0.0277 0.0189 -0.1930
|
|||
|
26 Li :g500 0.0207 0.1208 -0.0555 0.0378 -0.3861
|
|||
|
27 Li :g500 -0.1816 0.1969 0.3885 -0.7238 -0.2559
|
|||
|
28 Li :g500 0.0104 0.0604 -0.0277 0.0189 -0.1930
|
|||
|
29 Li :g500 -0.1816 0.1969 0.3885 -0.7238 -0.2559
|
|||
|
30 Li :g500 -0.1851 0.1547 0.4207 -0.7925 -0.1000
|
|||
|
31 H :s -0.1846 0.2136 0.1498 0.3137 -0.2731
|
|||
|
32 H :s 0.2625 -0.1833 -1.1269 -0.4627 0.6759
|
|||
|
33 H :s 1.8664 -2.6231 -20.3872 8.5065 9.0963
|
|||
|
34 H :s -28.6203 37.9477 66.6764 -71.8088 -37.5290
|
|||
|
35 H :pz -0.0375 0.0648 -0.1799 -0.0763 0.0524
|
|||
|
36 H :pz 0.1355 -0.2576 0.8130 0.2938 -0.2110
|
|||
|
37 H :pz -0.5145 -0.4077 2.4517 1.3729 0.1057
|
|||
|
41 H :dxx 0.0478 -0.0307 -0.1292 -0.0982 0.0903
|
|||
|
42 H :dyy 0.0478 -0.0307 -0.1292 -0.0982 0.0903
|
|||
|
43 H :dzz 0.0462 0.0285 -0.1370 -0.2088 0.0143
|
|||
|
44 H :fxxz -0.0155 0.0259 -0.0611 -0.0307 0.0138
|
|||
|
45 H :fyyz -0.0155 0.0259 -0.0611 -0.0307 0.0138
|
|||
|
46 H :fzzz -0.0155 0.0217 -0.0640 -0.0222 0.0210
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 2 (B1 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 Li :px 0.0169 -0.0907 -0.0294 0.0832 -0.0101 0.0000 -0.0124
|
|||
|
2 Li :px -1.1784 -2.6371 -2.1835 -6.2955 0.9988 -0.0000 -5.6777
|
|||
|
3 Li :px -0.6805 -2.4403 -0.5206 -3.4850 0.1977 -0.0000 -0.3832
|
|||
|
4 Li :px 1.2962 1.3842 0.1474 1.0917 -0.0369 0.0000 0.0614
|
|||
|
5 Li :dxz -0.3703 -0.5292 -1.2826 -1.6010 1.8427 -0.0000 -2.1179
|
|||
|
6 Li :dxz 0.6171 0.1602 4.0990 1.0987 -7.9761 0.0000 4.9909
|
|||
|
7 Li :dxz -0.2051 0.2274 -1.8254 -0.0631 1.6131 -0.0000 -0.9229
|
|||
|
8 Li :fxxx 0.0745 0.1510 0.1322 0.4113 0.0233 0.0828 0.4587
|
|||
|
9 Li :fxyy 0.0745 0.1510 0.1322 0.4113 0.0233 -0.2485 0.4587
|
|||
|
10 Li :fxzz -0.0333 -0.0749 -0.0699 -0.2167 -0.0996 -0.0000 -0.3426
|
|||
|
11 Li :fxxx 0.1520 0.3385 0.1958 0.9140 -0.2430 -0.2635 0.3164
|
|||
|
12 Li :fxyy 0.1520 0.3385 0.1958 0.9140 -0.2430 0.7906 0.3164
|
|||
|
13 Li :fxzz 0.1630 0.3514 0.2967 0.9930 0.3912 0.0000 1.2528
|
|||
|
14 Li :g500 -0.0596 -0.0353 -0.3309 -0.1532 0.6537 0.0075 -0.3692
|
|||
|
15 Li :g500 -0.0596 -0.0353 -0.3309 -0.1532 0.6537 -0.0226 -0.3692
|
|||
|
16 Li :g500 -0.0793 -0.0777 -0.3645 -0.2683 0.6504 -0.0000 -0.4935
|
|||
|
17 H :px 0.0123 0.0112 0.0154 0.0335 -0.3363 -0.0000 -0.3287
|
|||
|
18 H :px -0.0353 -0.0441 -0.0589 -0.0679 1.2520 0.0000 1.3031
|
|||
|
19 H :px 0.6459 1.3387 1.0087 3.6459 -1.0218 0.0000 2.1266
|
|||
|
20 H :dxz 0.0019 0.0055 0.0013 0.0115 0.0011 0.0000 0.0018
|
|||
|
21 H :dxz -0.0264 -0.0571 -0.0306 -0.1529 0.0196 -0.0000 -0.0825
|
|||
|
22 H :fxxx 0.0045 0.0055 0.0061 0.0124 -0.1215 -0.0019 -0.1210
|
|||
|
23 H :fxyy 0.0045 0.0055 0.0061 0.0124 -0.1215 0.0057 -0.1210
|
|||
|
24 H :fxzz 0.0052 0.0068 0.0073 0.0165 -0.1260 -0.0000 -0.1187
|
|||
|
|
|||
|
Orbital 8 9 10
|
|||
|
1 Li :px 0.3678 -0.0656 -0.2067
|
|||
|
2 Li :px 16.7179 8.9060 33.2884
|
|||
|
3 Li :px 3.3150 0.5261 2.6664
|
|||
|
4 Li :px -0.7880 -0.0900 -0.5506
|
|||
|
5 Li :dxz 3.4232 4.8664 6.6167
|
|||
|
6 Li :dxz -2.6584 -13.0116 -2.9306
|
|||
|
7 Li :dxz 0.1391 1.5185 0.0289
|
|||
|
8 Li :fxxx -0.8727 -0.4849 -1.9655
|
|||
|
9 Li :fxyy -0.8727 -0.4849 -1.9655
|
|||
|
10 Li :fxzz 0.4437 0.0987 1.0769
|
|||
|
11 Li :fxxx -1.9406 -0.7901 -2.9980
|
|||
|
12 Li :fxyy -1.9406 -0.7901 -2.9980
|
|||
|
13 Li :fxzz -2.0010 -0.7569 -3.3559
|
|||
|
14 Li :g500 0.3432 1.2759 0.3956
|
|||
|
15 Li :g500 0.3432 1.2759 0.3956
|
|||
|
16 Li :g500 0.5939 1.4282 1.0520
|
|||
|
17 H :px -0.0873 -0.2623 0.1902
|
|||
|
18 H :px 0.3076 1.0239 -0.9195
|
|||
|
19 H :px -7.7936 -4.5195 -15.7285
|
|||
|
20 H :dxz -0.0264 -0.0065 -0.0371
|
|||
|
21 H :dxz 0.3021 0.1016 0.5970
|
|||
|
22 H :fxxx -0.0375 -0.0974 0.0665
|
|||
|
23 H :fxyy -0.0375 -0.0974 0.0665
|
|||
|
24 H :fxzz -0.0448 -0.1013 0.0472
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 3 (B2 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 Li :py 0.0169 -0.0907 -0.0294 0.0832 -0.0101 -0.0000 -0.0124
|
|||
|
2 Li :py -1.1784 -2.6371 -2.1835 -6.2955 0.9988 -0.0000 -5.6777
|
|||
|
3 Li :py -0.6805 -2.4403 -0.5206 -3.4850 0.1977 -0.0000 -0.3832
|
|||
|
4 Li :py 1.2962 1.3842 0.1474 1.0917 -0.0369 -0.0000 0.0614
|
|||
|
5 Li :dyz -0.3703 -0.5292 -1.2826 -1.6010 1.8427 -0.0000 -2.1179
|
|||
|
6 Li :dyz 0.6171 0.1602 4.0990 1.0987 -7.9761 0.0000 4.9909
|
|||
|
7 Li :dyz -0.2051 0.2274 -1.8254 -0.0631 1.6131 0.0000 -0.9229
|
|||
|
8 Li :fxxy 0.0745 0.1510 0.1322 0.4113 0.0233 -0.2485 0.4587
|
|||
|
9 Li :fyyy 0.0745 0.1510 0.1322 0.4113 0.0233 0.0828 0.4587
|
|||
|
10 Li :fyzz -0.0333 -0.0749 -0.0699 -0.2167 -0.0996 -0.0000 -0.3426
|
|||
|
11 Li :fxxy 0.1520 0.3385 0.1958 0.9140 -0.2430 0.7906 0.3164
|
|||
|
12 Li :fyyy 0.1520 0.3385 0.1958 0.9140 -0.2430 -0.2635 0.3164
|
|||
|
13 Li :fyzz 0.1630 0.3514 0.2967 0.9930 0.3912 0.0000 1.2528
|
|||
|
14 Li :g500 -0.0596 -0.0353 -0.3309 -0.1532 0.6537 -0.0226 -0.3692
|
|||
|
15 Li :g500 -0.0596 -0.0353 -0.3309 -0.1532 0.6537 0.0075 -0.3692
|
|||
|
16 Li :g500 -0.0793 -0.0777 -0.3645 -0.2683 0.6504 -0.0000 -0.4935
|
|||
|
17 H :py 0.0123 0.0112 0.0154 0.0335 -0.3363 0.0000 -0.3287
|
|||
|
18 H :py -0.0353 -0.0441 -0.0589 -0.0679 1.2520 0.0000 1.3031
|
|||
|
19 H :py 0.6459 1.3387 1.0087 3.6459 -1.0218 0.0000 2.1266
|
|||
|
20 H :dyz 0.0019 0.0055 0.0013 0.0115 0.0011 0.0000 0.0018
|
|||
|
21 H :dyz -0.0264 -0.0571 -0.0306 -0.1529 0.0196 -0.0000 -0.0825
|
|||
|
22 H :fxxy 0.0045 0.0055 0.0061 0.0124 -0.1215 0.0057 -0.1210
|
|||
|
23 H :fyyy 0.0045 0.0055 0.0061 0.0124 -0.1215 -0.0019 -0.1210
|
|||
|
24 H :fyzz 0.0052 0.0068 0.0073 0.0165 -0.1260 -0.0000 -0.1187
|
|||
|
|
|||
|
Orbital 8 9 10
|
|||
|
1 Li :py 0.3678 -0.0656 -0.2067
|
|||
|
2 Li :py 16.7179 8.9060 33.2884
|
|||
|
3 Li :py 3.3150 0.5261 2.6664
|
|||
|
4 Li :py -0.7880 -0.0900 -0.5506
|
|||
|
5 Li :dyz 3.4232 4.8664 6.6167
|
|||
|
6 Li :dyz -2.6584 -13.0116 -2.9306
|
|||
|
7 Li :dyz 0.1391 1.5185 0.0289
|
|||
|
8 Li :fxxy -0.8727 -0.4849 -1.9655
|
|||
|
9 Li :fyyy -0.8727 -0.4849 -1.9655
|
|||
|
10 Li :fyzz 0.4437 0.0987 1.0769
|
|||
|
11 Li :fxxy -1.9406 -0.7901 -2.9980
|
|||
|
12 Li :fyyy -1.9406 -0.7901 -2.9980
|
|||
|
13 Li :fyzz -2.0010 -0.7569 -3.3559
|
|||
|
14 Li :g500 0.3432 1.2759 0.3956
|
|||
|
15 Li :g500 0.3432 1.2759 0.3956
|
|||
|
16 Li :g500 0.5939 1.4282 1.0520
|
|||
|
17 H :py -0.0873 -0.2623 0.1902
|
|||
|
18 H :py 0.3076 1.0239 -0.9195
|
|||
|
19 H :py -7.7936 -4.5195 -15.7285
|
|||
|
20 H :dyz -0.0264 -0.0065 -0.0371
|
|||
|
21 H :dyz 0.3021 0.1016 0.5970
|
|||
|
22 H :fxxy -0.0375 -0.0974 0.0665
|
|||
|
23 H :fyyy -0.0375 -0.0974 0.0665
|
|||
|
24 H :fyzz -0.0448 -0.1013 0.0472
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 4 (A2 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 Li :dxy -0.8200 1.5736 0.9934 3.0509 0.1264 0.0000 0.4389
|
|||
|
2 Li :dxy 3.6708 -7.5562 -4.2735 -11.5426 0.3289 0.0000 -0.4716
|
|||
|
3 Li :dxy -1.8181 1.5924 0.8628 1.4450 -0.0249 0.0000 0.0665
|
|||
|
4 Li :fxyz -0.0276 -0.2573 0.4570 -0.2131 0.0596 0.0000 1.7700
|
|||
|
5 Li :fxyz 0.0842 0.7223 -1.1378 0.1093 0.0535 -0.0000 -1.0797
|
|||
|
6 Li :g500 -0.2794 0.5796 0.3032 1.0824 -0.1547 0.2887 0.0213
|
|||
|
7 Li :g500 -0.2794 0.5796 0.3032 1.0824 -0.1547 -0.2887 0.0213
|
|||
|
8 Li :g500 -0.2796 0.5452 0.3647 1.0626 0.6427 -0.0000 0.0935
|
|||
|
9 H :dxy -0.0004 -0.0107 0.0140 -0.0050 0.0308 0.0000 0.0430
|
|||
|
10 H :dxy 0.0008 0.0719 -0.1123 0.0648 -0.2241 0.0000 -0.2996
|
|||
|
11 H :fxyz 0.0004 -0.0011 0.0040 -0.0086 -0.0114 -0.0000 0.0048
|
|||
|
|
|||
|
Orbital 8 9 10
|
|||
|
1 Li :dxy -0.7728 -1.1103 0.0335
|
|||
|
2 Li :dxy 10.1344 -1.7898 2.3553
|
|||
|
3 Li :dxy -0.9766 0.1410 -0.2211
|
|||
|
4 Li :fxyz 0.0321 -1.1962 0.0302
|
|||
|
5 Li :fxyz -0.0075 0.5156 -0.0323
|
|||
|
6 Li :g500 -1.1217 0.2717 -0.2601
|
|||
|
7 Li :g500 -1.1217 0.2717 -0.2601
|
|||
|
8 Li :g500 -1.1202 0.0021 -0.3332
|
|||
|
9 H :dxy 0.0151 -0.1614 -0.1249
|
|||
|
10 H :dxy -0.1273 1.9948 -0.1195
|
|||
|
11 H :fxyz 0.0138 -0.0292 1.0549
|
|||
|
|
|||
|
Total CPU time used in SIRIUS : 1.57 seconds
|
|||
|
Total wall time used in SIRIUS : 0.45 seconds
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Sat Jan 18 07:21:18 2020
|
|||
|
Host name : nazare095.cluster
|
|||
|
|
|||
|
NOTE: 1 informational messages have been issued.
|
|||
|
Check output, result, and error files for "INFO".
|
|||
|
|
|||
|
NOTE: 1 warnings have been issued.
|
|||
|
Check output, result, and error files for "WARNING".
|
|||
|
|
|||
|
|
|||
|
.---------------------------------------.
|
|||
|
| End of Wave Function Section (SIRIUS) |
|
|||
|
`---------------------------------------'
|
|||
|
|
|||
|
|
|||
|
|
|||
|
.------------------------------------------.
|
|||
|
| Starting in Coupled Cluster Section (CC) |
|
|||
|
`------------------------------------------'
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* START OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 88
|
|||
|
Number of t2 amplitudes : 6521
|
|||
|
Total number of amplitudes in ccsd : 6609
|
|||
|
|
|||
|
Iter. 1: Coupled cluster MP2 energy : -7.5882698436242775
|
|||
|
Iter. 1: Coupled cluster CC2 energy : -7.5882636239752399
|
|||
|
Iter. 2: Coupled cluster CC2 energy : -7.5884539445439483
|
|||
|
Iter. 3: Coupled cluster CC2 energy : -7.5884639805355310
|
|||
|
Iter. 4: Coupled cluster CC2 energy : -7.5884565252486791
|
|||
|
Iter. 5: Coupled cluster CC2 energy : -7.5884592288082002
|
|||
|
Iter. 6: Coupled cluster CC2 energy : -7.5884598747877003
|
|||
|
Iter. 7: Coupled cluster CC2 energy : -7.5884596508352127
|
|||
|
Iter. 8: Coupled cluster CC2 energy : -7.5884596650706957
|
|||
|
Iter. 9: Coupled cluster CC2 energy : -7.5884596693330542
|
|||
|
|
|||
|
CC2 energy converged to within 0.10D-07 is -7.588459669333
|
|||
|
Final 2-norm of the CC vector function: 6.19751555D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -7.5198627665
|
|||
|
|
|||
|
Total MP2 energy: -7.5882698436
|
|||
|
|
|||
|
Total CC2 energy: -7.5884596693
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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: 6609
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 45
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 46
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 47
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.0997974526 2.7156268262
|
|||
|
2 0.2125220675 5.7830196319
|
|||
|
3 0.2208666836 6.0100881879
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -7.488662216721698
|
|||
|
@@ 1 2 -7.375937601831756
|
|||
|
@@ 1 3 -7.367592985686421
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 2.7156 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.8938 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.1062 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5851
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 45 | | 0.790142 |
|
|||
|
| 1 1 | 3 2 | 47 | | -0.515562 |
|
|||
|
| 1 1 | 6 2 | 50 | | 0.251618 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.057226 |
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.042224 |
|
|||
|
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.065443 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.057819 |
|
|||
|
| 1 1 1 1 | 6 1 2 2 | 50 45 | 1270 | -0.041439 |
|
|||
|
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.042485 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9847
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196869
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035249
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.7830 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.1388 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.8612 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4239
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 45 | | 0.403322 |
|
|||
|
| 1 1 | 2 2 | 46 | | 0.659344 |
|
|||
|
| 1 1 | 3 2 | 47 | | 0.507343 |
|
|||
|
| 1 1 | 6 2 | 50 | | -0.200350 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.044598 |
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.094575 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.055831 |
|
|||
|
| 1 1 1 1 | 2 2 2 2 | 46 46 | 1081 | -0.054262 |
|
|||
|
| 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.070519 |
|
|||
|
| 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | 0.059306 |
|
|||
|
| 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.051131 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9607
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195078
|
|||
|
|
|||
|
Printed all double excitations greater than 0.044096
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.0101 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.6078 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.3922 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6656
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 45 | | -0.407319 |
|
|||
|
| 1 1 | 2 2 | 46 | | 0.673970 |
|
|||
|
| 1 1 | 3 2 | 47 | | -0.500957 |
|
|||
|
| 1 1 | 6 2 | 50 | | 0.243294 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | 0.050254 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | -0.046299 |
|
|||
|
| 1 1 1 1 | 2 2 2 2 | 46 46 | 1081 | -0.054756 |
|
|||
|
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | 0.069329 |
|
|||
|
| 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.063933 |
|
|||
|
| 1 1 1 1 | 6 2 2 2 | 50 46 | 1271 | -0.044123 |
|
|||
|
| 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | 0.057858 |
|
|||
|
| 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.051418 |
|
|||
|
| 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | -0.046491 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9782
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195559
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041915
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 13130
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 45
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 46
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 47
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.0774159415 2.1065949270
|
|||
|
2 0.1955530184 5.3212683174
|
|||
|
3 0.2155995173 5.8667613000
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -7.511043727874219
|
|||
|
@@ 1 2 -7.392906650920618
|
|||
|
@@ 1 3 -7.372860152061207
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 2.1066 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.5545 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0135 % / 0.4321 %
|
|||
|
|
|||
|
||T1||/||T2|| : 14.9480
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 45 | | 0.753972 |
|
|||
|
| 1 1 | 3 2 | 47 | | -0.519146 |
|
|||
|
| 1 1 | 6 2 | 50 | | 0.317381 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.016666 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.025848 |
|
|||
|
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.013921 |
|
|||
|
| 1 1 1 1 | 8 1 2 2 | 52 45 | (-) 1371 | 0.016026 |
|
|||
|
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.020282 |
|
|||
|
| 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | -0.014550 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9699
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199554
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.013350
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.3213 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1833 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0071 % / 0.8096 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.0202
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 2 | 46 | | 0.817084 |
|
|||
|
| 1 1 | 4 2 | 48 | | -0.336533 |
|
|||
|
| 1 1 | 7 2 | 51 | | -0.341209 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.040786 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.020434 |
|
|||
|
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | 0.023160 |
|
|||
|
| 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.028029 |
|
|||
|
| 1 1 1 1 | 6 2 2 2 | 50 46 | (-) 1271 | -0.018661 |
|
|||
|
| 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | 0.020266 |
|
|||
|
| 1 1 1 1 | 8 2 2 2 | 52 46 | (-) 1372 | 0.018374 |
|
|||
|
| 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.030568 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9501
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199182
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018074
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.8668 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7630 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0098 % / 1.2272 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.9353
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 45 | | 0.614471 |
|
|||
|
| 1 1 | 3 2 | 47 | | 0.693503 |
|
|||
|
| 1 1 | 6 2 | 50 | | -0.326941 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.025467 |
|
|||
|
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.050457 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.033189 |
|
|||
|
| 1 1 1 1 | 6 1 2 2 | 50 45 | (-) 1270 | -0.029010 |
|
|||
|
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.023549 |
|
|||
|
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.027080 |
|
|||
|
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | 0.027273 |
|
|||
|
| 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | 0.032915 |
|
|||
|
| 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | 0.023814 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9870
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198759
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022244
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 5328
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 25
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 26
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 27
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1515863807 4.1248752452
|
|||
|
2 0.2348503590 6.3906033498
|
|||
|
3 0.2891064445 7.8669865397
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -7.436873288669023
|
|||
|
@@ 2 2 -7.353609310363010
|
|||
|
@@ 2 3 -7.299353224800677
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.1249 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.5935 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.4065 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6577
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 25 | | 0.694902 |
|
|||
|
| 2 1 | 2 2 | 26 | | -0.630587 |
|
|||
|
| 2 1 | 4 2 | 28 | | 0.229906 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.065737 |
|
|||
|
| 2 1 1 1 | 22 1 2 2 | 46 45 | 2158 | -0.048093 |
|
|||
|
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.064844 |
|
|||
|
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.047424 |
|
|||
|
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.054757 |
|
|||
|
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.049970 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9757
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195544
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041983
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.3906 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.1360 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.8640 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4226
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 25 | | 0.673896 |
|
|||
|
| 2 1 | 2 2 | 26 | | 0.628456 |
|
|||
|
| 2 1 | 4 2 | 28 | | -0.310508 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.073236 |
|
|||
|
| 2 1 1 1 | 22 1 2 2 | 46 45 | 2158 | -0.069255 |
|
|||
|
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.076538 |
|
|||
|
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.055830 |
|
|||
|
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.056607 |
|
|||
|
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.049490 |
|
|||
|
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.049129 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9863
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195075
|
|||
|
|
|||
|
Printed all double excitations greater than 0.044109
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.8670 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.4164 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.5836 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5626
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 3 2 | 27 | | 0.958864 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.070545 |
|
|||
|
| 2 1 1 1 | 6 5 2 2 | 30 49 | 2334 | -0.069801 |
|
|||
|
| 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.085363 |
|
|||
|
| 2 1 1 1 | 10 5 2 2 | 34 49 | 2338 | -0.050001 |
|
|||
|
| 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.071599 |
|
|||
|
| 2 1 1 1 | 12 5 2 2 | 36 49 | 2340 | 0.048922 |
|
|||
|
| 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.071649 |
|
|||
|
| 2 1 1 1 | 16 5 2 2 | 40 49 | 2344 | -0.044244 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9766
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195363
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042819
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 10608
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 25
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 26
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 27
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1204421627 3.2773979642
|
|||
|
2 0.2269296106 6.1750688214
|
|||
|
3 0.2803121268 7.6276809799
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -7.468017506635985
|
|||
|
@@ 2 2 -7.361530058777715
|
|||
|
@@ 2 3 -7.308147542575064
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.2774 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.5378 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0100 % / 0.4521 %
|
|||
|
|
|||
|
||T1||/||T2|| : 14.6755
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 25 | | -0.572914 |
|
|||
|
| 2 1 | 2 2 | 26 | | 0.672680 |
|
|||
|
| 2 1 | 3 2 | 27 | | 0.243208 |
|
|||
|
| 2 1 | 4 2 | 28 | | -0.356204 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.016573 |
|
|||
|
| 2 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | -0.015465 |
|
|||
|
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.019806 |
|
|||
|
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.014066 |
|
|||
|
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.016912 |
|
|||
|
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.017330 |
|
|||
|
| 2 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.015015 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9842
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199537
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.013597
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.1751 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7799 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0087 % / 1.2115 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.9977
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 25 | | 0.804598 |
|
|||
|
| 2 1 | 2 2 | 26 | | 0.453582 |
|
|||
|
| 2 1 | 4 2 | 28 | | -0.322784 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.039561 |
|
|||
|
| 2 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | 0.033325 |
|
|||
|
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.026075 |
|
|||
|
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.041846 |
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 46 | (-) 2162 | 0.025334 |
|
|||
|
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.030202 |
|
|||
|
| 2 1 1 1 | 4 2 1 2 | 4 46 | (-) 2164 | -0.022436 |
|
|||
|
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.033998 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9827
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198776
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022092
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.6277 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0635 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0086 % / 0.9278 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.2851
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 2 2 | 26 | | -0.334786 |
|
|||
|
| 2 1 | 3 2 | 27 | | 0.917003 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.019504 |
|
|||
|
| 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.035718 |
|
|||
|
| 2 1 1 1 | 6 5 2 2 | 30 49 | (-) 2334 | 0.026580 |
|
|||
|
| 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.022610 |
|
|||
|
| 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.035388 |
|
|||
|
| 2 1 1 1 | 10 5 2 2 | 34 49 | (-) 2338 | 0.020862 |
|
|||
|
| 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.022265 |
|
|||
|
| 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.031913 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9793
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199061
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019354
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 5328
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 25
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 26
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 27
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1515863807 4.1248752452
|
|||
|
2 0.2348503590 6.3906033498
|
|||
|
3 0.2891064445 7.8669865397
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -7.436873288669024
|
|||
|
@@ 3 2 -7.353609310363010
|
|||
|
@@ 3 3 -7.299353224800663
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.1249 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.5935 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.4065 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6577
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 25 | | 0.694902 |
|
|||
|
| 3 1 | 2 2 | 26 | | -0.630587 |
|
|||
|
| 3 1 | 4 2 | 28 | | 0.229906 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.065737 |
|
|||
|
| 3 1 1 1 | 22 1 2 2 | 46 45 | 2158 | -0.048093 |
|
|||
|
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.064844 |
|
|||
|
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.047424 |
|
|||
|
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.054757 |
|
|||
|
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.049970 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9757
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195544
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041983
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.3906 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.1360 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.8640 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4226
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 25 | | 0.673896 |
|
|||
|
| 3 1 | 2 2 | 26 | | 0.628456 |
|
|||
|
| 3 1 | 4 2 | 28 | | -0.310508 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.073236 |
|
|||
|
| 3 1 1 1 | 22 1 2 2 | 46 45 | 2158 | -0.069255 |
|
|||
|
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.076538 |
|
|||
|
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.055830 |
|
|||
|
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.056607 |
|
|||
|
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.049490 |
|
|||
|
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.049129 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9863
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195075
|
|||
|
|
|||
|
Printed all double excitations greater than 0.044109
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.8670 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.4164 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.5836 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5626
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 3 2 | 27 | | 0.958864 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.070545 |
|
|||
|
| 3 1 1 1 | 6 5 2 2 | 30 49 | 2334 | -0.069801 |
|
|||
|
| 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.085363 |
|
|||
|
| 3 1 1 1 | 10 5 2 2 | 34 49 | 2338 | -0.050001 |
|
|||
|
| 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.071599 |
|
|||
|
| 3 1 1 1 | 12 5 2 2 | 36 49 | 2340 | 0.048922 |
|
|||
|
| 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.071649 |
|
|||
|
| 3 1 1 1 | 16 5 2 2 | 40 49 | 2344 | -0.044244 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9766
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195363
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042819
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 10608
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 25
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 26
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 27
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1204421627 3.2773979642
|
|||
|
2 0.2269296106 6.1750688214
|
|||
|
3 0.2803121268 7.6276809799
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -7.468017506635987
|
|||
|
@@ 3 2 -7.361530058777715
|
|||
|
@@ 3 3 -7.308147542575053
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.2774 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.5378 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0100 % / 0.4521 %
|
|||
|
|
|||
|
||T1||/||T2|| : 14.6755
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 25 | | -0.572914 |
|
|||
|
| 3 1 | 2 2 | 26 | | 0.672680 |
|
|||
|
| 3 1 | 3 2 | 27 | | 0.243208 |
|
|||
|
| 3 1 | 4 2 | 28 | | -0.356204 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.016573 |
|
|||
|
| 3 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | -0.015465 |
|
|||
|
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.019806 |
|
|||
|
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.014066 |
|
|||
|
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.016912 |
|
|||
|
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.017330 |
|
|||
|
| 3 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.015015 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9842
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199537
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.013597
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.1751 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7799 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0087 % / 1.2115 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.9977
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 25 | | 0.804598 |
|
|||
|
| 3 1 | 2 2 | 26 | | 0.453582 |
|
|||
|
| 3 1 | 4 2 | 28 | | -0.322784 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.039561 |
|
|||
|
| 3 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | 0.033325 |
|
|||
|
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.026075 |
|
|||
|
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.041846 |
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 46 | (-) 2162 | 0.025334 |
|
|||
|
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.030202 |
|
|||
|
| 3 1 1 1 | 4 2 1 2 | 4 46 | (-) 2164 | -0.022436 |
|
|||
|
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.033998 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9827
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198776
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022092
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.6277 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0635 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0086 % / 0.9278 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.2851
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 2 2 | 26 | | -0.334786 |
|
|||
|
| 3 1 | 3 2 | 27 | | 0.917003 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.019504 |
|
|||
|
| 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.035718 |
|
|||
|
| 3 1 1 1 | 6 5 2 2 | 30 49 | (-) 2334 | 0.026580 |
|
|||
|
| 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.022610 |
|
|||
|
| 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.035388 |
|
|||
|
| 3 1 1 1 | 10 5 2 2 | 34 49 | (-) 2338 | 0.020862 |
|
|||
|
| 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.022265 |
|
|||
|
| 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.031913 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9793
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199061
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019354
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 4262
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 12
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2827399084 7.6937442791
|
|||
|
2 0.5358682371 14.5817164858
|
|||
|
3 0.5626129378 15.3094768119
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -7.305719760927553
|
|||
|
@@ 4 2 -7.052591432228159
|
|||
|
@@ 4 3 -7.025846731536688
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.6937 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.0519 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.9481 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3829
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 12 | | 0.963150 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.084914 |
|
|||
|
| 4 1 1 1 | 2 3 1 2 | 2 47 | 3318 | -0.067340 |
|
|||
|
| 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | 0.052280 |
|
|||
|
| 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.091941 |
|
|||
|
| 4 1 1 1 | 6 3 1 2 | 6 47 | 3322 | -0.052371 |
|
|||
|
| 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | 0.052602 |
|
|||
|
| 4 1 1 1 | 8 3 1 2 | 8 47 | 3324 | 0.050893 |
|
|||
|
| 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.067070 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9814
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194989
|
|||
|
|
|||
|
Printed all double excitations greater than 0.044489
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.5817 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.5478 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.4522 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1643
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 2 2 | 13 | | -0.855629 |
|
|||
|
| 4 1 | 3 2 | 14 | | -0.427488 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.058979 |
|
|||
|
| 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | 0.066482 |
|
|||
|
| 4 1 1 1 | 2 7 1 2 | 2 51 | 3406 | 0.047889 |
|
|||
|
| 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | -0.067076 |
|
|||
|
| 4 1 1 1 | 6 7 1 2 | 6 51 | 3410 | 0.047035 |
|
|||
|
| 4 1 1 1 | 9 7 1 2 | 9 51 | 3413 | -0.052252 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9667
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194471
|
|||
|
|
|||
|
Printed all double excitations greater than 0.046700
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.3095 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.0787 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.9213 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3954
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 2 2 | 13 | | 0.450166 |
|
|||
|
| 4 1 | 3 2 | 14 | | -0.860466 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 11 1 2 | 1 55 | 3493 | 0.054884 |
|
|||
|
| 4 1 1 1 | 2 11 1 2 | 2 55 | 3494 | 0.047554 |
|
|||
|
| 4 1 1 1 | 4 11 1 2 | 4 55 | 3496 | -0.064838 |
|
|||
|
| 4 1 1 1 | 7 11 1 2 | 7 55 | 3499 | -0.047887 |
|
|||
|
| 4 1 1 1 | 9 11 1 2 | 9 55 | 3501 | -0.057786 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9789
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195017
|
|||
|
|
|||
|
Printed all double excitations greater than 0.044368
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 8502
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 12
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2837922208 7.7223791561
|
|||
|
2 0.5361108079 14.5883171716
|
|||
|
3 0.5617090510 15.2848808014
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -7.304667448528023
|
|||
|
@@ 4 2 -7.052348861480697
|
|||
|
@@ 4 3 -7.026750618317804
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.7224 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0391 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0084 % / 0.9525 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.1523
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 12 | | 0.981807 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.037088 |
|
|||
|
| 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | 0.031247 |
|
|||
|
| 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | -0.023263 |
|
|||
|
| 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.039964 |
|
|||
|
| 4 1 1 1 | 6 3 1 2 | 6 47 | (-) 3322 | 0.024755 |
|
|||
|
| 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | -0.027327 |
|
|||
|
| 4 1 1 1 | 8 3 1 2 | 8 47 | (-) 3324 | -0.022510 |
|
|||
|
| 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.033635 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9856
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199037
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019605
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.5883 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1238 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0093 % / 0.8669 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.6364
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 2 2 | 13 | | 0.835583 |
|
|||
|
| 4 1 | 3 2 | 14 | | 0.509059 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.028651 |
|
|||
|
| 4 1 1 1 | 2 7 1 2 | 2 51 | (-) 3406 | 0.023055 |
|
|||
|
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.031653 |
|
|||
|
| 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | -0.024335 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9799
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199122
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018721
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.2849 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1606 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0084 % / 0.8310 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.8688
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 2 2 | 13 | | 0.522097 |
|
|||
|
| 4 1 | 3 2 | 14 | | -0.843355 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.019640 |
|
|||
|
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.022104 |
|
|||
|
| 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | -0.026794 |
|
|||
|
| 4 1 1 1 | 2 11 1 2 | 2 55 | (-) 3494 | -0.021596 |
|
|||
|
| 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | 0.028197 |
|
|||
|
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.019248 |
|
|||
|
| 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | 0.026245 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9939
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199159
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018324
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 88
|
|||
|
Number of t2 amplitudes : 6521
|
|||
|
Total number of amplitudes in ccsd : 6609
|
|||
|
|
|||
|
Iter. 1: Coupled cluster RSTAR energy : -7.5884596693330542
|
|||
|
Iter. 1: Coupled cluster CCSD energy : -7.5978539023064684
|
|||
|
Iter. 2: Coupled cluster CCSD energy : -7.6020173437530500
|
|||
|
Iter. 3: Coupled cluster CCSD energy : -7.6020160173915619
|
|||
|
Iter. 4: Coupled cluster CCSD energy : -7.6020074142156915
|
|||
|
Iter. 5: Coupled cluster CCSD energy : -7.6020710736570498
|
|||
|
Iter. 6: Coupled cluster CCSD energy : -7.6020813794705075
|
|||
|
Iter. 7: Coupled cluster CCSD energy : -7.6020758116842613
|
|||
|
Iter. 8: Coupled cluster CCSD energy : -7.6020776579735818
|
|||
|
Iter. 9: Coupled cluster CCSD energy : -7.6020779345052123
|
|||
|
Iter. 10: Coupled cluster CCSD energy : -7.6020778748431272
|
|||
|
Iter. 11: Coupled cluster CCSD energy : -7.6020778188596676
|
|||
|
Iter. 12: Coupled cluster CCSD energy : -7.6020778316793969
|
|||
|
Iter. 13: Coupled cluster CCSD energy : -7.6020778587278244
|
|||
|
Iter. 14: Coupled cluster CCSD energy : -7.6020778700741447
|
|||
|
Iter. 15: Coupled cluster CCSD energy : -7.6020778640227133
|
|||
|
|
|||
|
CCSD energy converged to within 0.10D-07 is -7.602077864023
|
|||
|
Final 2-norm of the CC vector function: 2.25375033D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -7.5198627665
|
|||
|
|
|||
|
Total RSTAR energy: -7.5884596693
|
|||
|
|
|||
|
Total CCSD energy: -7.6020778640
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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: 6609
|
|||
|
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 0.0934169680 2.5420050069
|
|||
|
2 0.2063791886 5.6158633940
|
|||
|
3 0.2157107519 5.8697881482
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -7.508660896063153
|
|||
|
@@ 1 2 -7.395698675419673
|
|||
|
@@ 1 3 -7.386367112120679
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 2.5420 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.2866 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.7134 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.2367
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 45 | | 0.767717 |
|
|||
|
| 1 1 | 3 2 | 47 | | -0.500289 |
|
|||
|
| 1 1 | 6 2 | 50 | | 0.243793 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.089215 |
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.062304 |
|
|||
|
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.120576 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.081839 |
|
|||
|
| 1 1 1 1 | 6 1 2 2 | 50 45 | 1270 | -0.094855 |
|
|||
|
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.076688 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9732
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191088
|
|||
|
|
|||
|
Printed all double excitations greater than 0.059037
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.6159 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.7425 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.2575 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.9579
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 45 | | 0.302201 |
|
|||
|
| 1 1 | 2 2 | 46 | | 0.742135 |
|
|||
|
| 1 1 | 3 2 | 47 | | 0.402762 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.128202 |
|
|||
|
| 1 1 1 1 | 2 2 2 2 | 46 46 | 1081 | -0.067473 |
|
|||
|
| 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.099504 |
|
|||
|
| 1 1 1 1 | 6 2 2 2 | 50 46 | 1271 | -0.071749 |
|
|||
|
| 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | 0.088641 |
|
|||
|
| 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.098461 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9262
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189465
|
|||
|
|
|||
|
Printed all double excitations greater than 0.064055
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.8698 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.9163 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.0837 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1636
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 45 | | -0.468117 |
|
|||
|
| 1 1 | 2 2 | 46 | | 0.523664 |
|
|||
|
| 1 1 | 3 2 | 47 | | -0.568734 |
|
|||
|
| 1 1 | 6 2 | 50 | | 0.271213 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | 0.065603 |
|
|||
|
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | -0.065674 |
|
|||
|
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | 0.098214 |
|
|||
|
| 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.061123 |
|
|||
|
| 1 1 1 1 | 6 2 2 2 | 50 46 | 1271 | -0.075901 |
|
|||
|
| 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.068082 |
|
|||
|
| 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | -0.063926 |
|
|||
|
| 1 1 1 1 | 6 3 2 2 | 50 47 | 1272 | 0.076450 |
|
|||
|
| 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | -0.063046 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9678
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190700
|
|||
|
|
|||
|
Printed all double excitations greater than 0.060279
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 13130
|
|||
|
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 0.0774208989 2.1067298265
|
|||
|
2 0.1914538825 5.2097251553
|
|||
|
3 0.2110008164 5.7416242830
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -7.524656965098122
|
|||
|
@@ 1 2 -7.410623981518155
|
|||
|
@@ 1 3 -7.391077047648924
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 2.1067 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9406 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0154 % / 1.0440 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.6639
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 45 | | 0.759897 |
|
|||
|
| 1 1 | 3 2 | 47 | | -0.519533 |
|
|||
|
| 1 1 | 6 2 | 50 | | 0.309234 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.023748 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.035720 |
|
|||
|
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.024481 |
|
|||
|
| 1 1 1 1 | 8 1 2 2 | 52 45 | (-) 1371 | 0.022082 |
|
|||
|
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.033871 |
|
|||
|
| 1 1 1 1 | 12 1 2 2 | 56 45 | (-) 1585 | -0.020841 |
|
|||
|
| 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | -0.022586 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9737
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198938
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020586
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.2097 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.8760 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0062 % / 2.1178 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.7883
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 2 | 46 | | 0.828060 |
|
|||
|
| 1 1 | 4 2 | 48 | | -0.324621 |
|
|||
|
| 1 1 | 7 2 | 51 | | -0.342147 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.059290 |
|
|||
|
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | 0.045964 |
|
|||
|
| 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.033090 |
|
|||
|
| 1 1 1 1 | 6 2 2 2 | 50 46 | (-) 1271 | -0.042238 |
|
|||
|
| 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.048413 |
|
|||
|
| 1 1 1 1 | 12 2 2 2 | 56 46 | (-) 1586 | -0.032764 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9592
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197865
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029148
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.7416 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.4039 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0089 % / 2.5873 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.1252
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 45 | | 0.609420 |
|
|||
|
| 1 1 | 3 2 | 47 | | 0.686486 |
|
|||
|
| 1 1 | 6 2 | 50 | | -0.336995 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.074050 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.034820 |
|
|||
|
| 1 1 1 1 | 6 1 2 2 | 50 45 | (-) 1270 | -0.054479 |
|
|||
|
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.045572 |
|
|||
|
| 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | 0.039549 |
|
|||
|
| 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | 0.036254 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9853
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197387
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032225
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 5328
|
|||
|
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 0.1435009445 3.9048593353
|
|||
|
2 0.2297774449 6.2525623350
|
|||
|
3 0.2806357478 7.6364871568
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -7.458576919521425
|
|||
|
@@ 2 2 -7.372300419156447
|
|||
|
@@ 2 3 -7.321442116208301
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.9049 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.3925 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.6075 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.9030
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 25 | | 0.664554 |
|
|||
|
| 2 1 | 2 2 | 26 | | -0.614686 |
|
|||
|
| 2 1 | 4 2 | 28 | | 0.223969 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.092228 |
|
|||
|
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.070630 |
|
|||
|
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.076968 |
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 46 | 2162 | -0.075849 |
|
|||
|
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.078675 |
|
|||
|
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.089548 |
|
|||
|
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.068662 |
|
|||
|
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.070635 |
|
|||
|
| 2 1 1 1 | 18 3 2 2 | 42 47 | 2250 | 0.072017 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9612
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189095
|
|||
|
|
|||
|
Printed all double excitations greater than 0.065138
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.2526 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.0643 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.9357 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.0108
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 25 | | 0.665087 |
|
|||
|
| 2 1 | 2 2 | 26 | | 0.602093 |
|
|||
|
| 2 1 | 4 2 | 28 | | -0.300912 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.087511 |
|
|||
|
| 2 1 1 1 | 22 1 2 2 | 46 45 | 2158 | -0.065097 |
|
|||
|
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.063572 |
|
|||
|
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.080278 |
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 46 | 2162 | -0.071794 |
|
|||
|
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.068198 |
|
|||
|
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.090717 |
|
|||
|
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.078197 |
|
|||
|
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.065973 |
|
|||
|
| 2 1 1 1 | 18 3 2 2 | 42 47 | 2250 | -0.068848 |
|
|||
|
| 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.066053 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9774
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189804
|
|||
|
|
|||
|
Printed all double excitations greater than 0.063042
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.6365 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.3108 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.6892 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.8905
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 3 2 | 27 | | 0.922959 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.118683 |
|
|||
|
| 2 1 1 1 | 6 5 2 2 | 30 49 | 2334 | -0.087025 |
|
|||
|
| 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.091698 |
|
|||
|
| 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.108440 |
|
|||
|
| 2 1 1 1 | 10 5 2 2 | 34 49 | 2338 | -0.104813 |
|
|||
|
| 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.094577 |
|
|||
|
| 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.120956 |
|
|||
|
| 2 1 1 1 | 16 5 2 2 | 40 49 | 2344 | -0.084270 |
|
|||
|
| 2 1 1 1 | 19 5 2 2 | 43 49 | 2347 | -0.065775 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9694
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189009
|
|||
|
|
|||
|
Printed all double excitations greater than 0.065389
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 10608
|
|||
|
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 0.1181370429 3.2146724628
|
|||
|
2 0.2223753736 6.0511417286
|
|||
|
3 0.2731219445 7.4320261679
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -7.483940821159438
|
|||
|
@@ 2 2 -7.379702490469082
|
|||
|
@@ 2 3 -7.328955919523289
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.2147 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4509 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0111 % / 1.5380 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.9721
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 25 | | -0.581722 |
|
|||
|
| 2 1 | 2 2 | 26 | | 0.668041 |
|
|||
|
| 2 1 | 3 2 | 27 | | 0.238471 |
|
|||
|
| 2 1 | 4 2 | 28 | | -0.342724 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.031846 |
|
|||
|
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.029091 |
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 46 | (-) 2162 | -0.026031 |
|
|||
|
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.030763 |
|
|||
|
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.031745 |
|
|||
|
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.029617 |
|
|||
|
| 2 1 1 1 | 18 3 2 2 | 42 47 | (-) 2250 | 0.025036 |
|
|||
|
| 2 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.029373 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9828
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198445
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024892
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.0511 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.4421 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0077 % / 2.5501 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.1721
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 25 | | 0.784134 |
|
|||
|
| 2 1 | 2 2 | 26 | | 0.469664 |
|
|||
|
| 2 1 | 4 2 | 28 | | -0.331888 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.053873 |
|
|||
|
| 2 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | 0.035735 |
|
|||
|
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.043155 |
|
|||
|
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.046743 |
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 46 | (-) 2162 | 0.047247 |
|
|||
|
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.038222 |
|
|||
|
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.053895 |
|
|||
|
| 2 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | 0.035733 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9807
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197426
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031987
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.4320 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.4557 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0075 % / 2.5368 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.1890
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 2 2 | 26 | | -0.309293 |
|
|||
|
| 2 1 | 3 2 | 27 | | 0.917260 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.061272 |
|
|||
|
| 2 1 1 1 | 6 5 2 2 | 30 49 | (-) 2334 | 0.037042 |
|
|||
|
| 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.046959 |
|
|||
|
| 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.048314 |
|
|||
|
| 2 1 1 1 | 10 5 2 2 | 34 49 | (-) 2338 | 0.047959 |
|
|||
|
| 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.036603 |
|
|||
|
| 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.055470 |
|
|||
|
| 2 1 1 1 | 16 5 2 2 | 40 49 | (-) 2344 | 0.034073 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9770
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197439
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031902
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 5328
|
|||
|
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 0.1435009445 3.9048593353
|
|||
|
2 0.2297774449 6.2525623350
|
|||
|
3 0.2806357478 7.6364871568
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -7.458576919521425
|
|||
|
@@ 3 2 -7.372300419156440
|
|||
|
@@ 3 3 -7.321442116208279
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.9049 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.3925 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.6075 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.9030
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 25 | | 0.664554 |
|
|||
|
| 3 1 | 2 2 | 26 | | -0.614686 |
|
|||
|
| 3 1 | 4 2 | 28 | | 0.223969 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.092228 |
|
|||
|
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.070630 |
|
|||
|
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.076968 |
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 46 | 2162 | -0.075849 |
|
|||
|
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.078675 |
|
|||
|
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.089548 |
|
|||
|
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.068662 |
|
|||
|
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.070635 |
|
|||
|
| 3 1 1 1 | 18 3 2 2 | 42 47 | 2250 | 0.072017 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9612
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189095
|
|||
|
|
|||
|
Printed all double excitations greater than 0.065138
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.2526 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.0643 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.9357 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.0108
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 25 | | 0.665087 |
|
|||
|
| 3 1 | 2 2 | 26 | | 0.602093 |
|
|||
|
| 3 1 | 4 2 | 28 | | -0.300912 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.087511 |
|
|||
|
| 3 1 1 1 | 22 1 2 2 | 46 45 | 2158 | -0.065097 |
|
|||
|
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.063572 |
|
|||
|
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.080278 |
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 46 | 2162 | -0.071794 |
|
|||
|
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.068198 |
|
|||
|
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.090717 |
|
|||
|
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.078197 |
|
|||
|
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.065973 |
|
|||
|
| 3 1 1 1 | 18 3 2 2 | 42 47 | 2250 | -0.068848 |
|
|||
|
| 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.066053 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9774
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189804
|
|||
|
|
|||
|
Printed all double excitations greater than 0.063042
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.6365 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.3108 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.6892 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.8905
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 3 2 | 27 | | 0.922959 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.118683 |
|
|||
|
| 3 1 1 1 | 6 5 2 2 | 30 49 | 2334 | -0.087025 |
|
|||
|
| 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.091698 |
|
|||
|
| 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.108440 |
|
|||
|
| 3 1 1 1 | 10 5 2 2 | 34 49 | 2338 | -0.104813 |
|
|||
|
| 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.094577 |
|
|||
|
| 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.120956 |
|
|||
|
| 3 1 1 1 | 16 5 2 2 | 40 49 | 2344 | -0.084270 |
|
|||
|
| 3 1 1 1 | 19 5 2 2 | 43 49 | 2347 | -0.065775 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9694
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189009
|
|||
|
|
|||
|
Printed all double excitations greater than 0.065389
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 10608
|
|||
|
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 0.1181370429 3.2146724628
|
|||
|
2 0.2223753736 6.0511417286
|
|||
|
3 0.2731219445 7.4320261679
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -7.483940821159440
|
|||
|
@@ 3 2 -7.379702490469084
|
|||
|
@@ 3 3 -7.328955919523281
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.2147 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4509 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0111 % / 1.5380 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.9721
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 25 | | -0.581722 |
|
|||
|
| 3 1 | 2 2 | 26 | | 0.668041 |
|
|||
|
| 3 1 | 3 2 | 27 | | 0.238471 |
|
|||
|
| 3 1 | 4 2 | 28 | | -0.342724 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.031846 |
|
|||
|
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.029091 |
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 46 | (-) 2162 | -0.026031 |
|
|||
|
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.030763 |
|
|||
|
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.031745 |
|
|||
|
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.029617 |
|
|||
|
| 3 1 1 1 | 18 3 2 2 | 42 47 | (-) 2250 | 0.025036 |
|
|||
|
| 3 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.029373 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9828
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198445
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024892
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.0511 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.4421 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0077 % / 2.5501 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.1721
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 25 | | 0.784134 |
|
|||
|
| 3 1 | 2 2 | 26 | | 0.469664 |
|
|||
|
| 3 1 | 4 2 | 28 | | -0.331888 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.053873 |
|
|||
|
| 3 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | 0.035735 |
|
|||
|
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.043155 |
|
|||
|
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.046743 |
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 46 | (-) 2162 | 0.047247 |
|
|||
|
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.038222 |
|
|||
|
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.053895 |
|
|||
|
| 3 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | 0.035733 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9807
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197426
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031987
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.4320 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.4557 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0075 % / 2.5368 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.1890
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 2 2 | 26 | | -0.309293 |
|
|||
|
| 3 1 | 3 2 | 27 | | 0.917260 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.061272 |
|
|||
|
| 3 1 1 1 | 6 5 2 2 | 30 49 | (-) 2334 | 0.037042 |
|
|||
|
| 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.046959 |
|
|||
|
| 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.048314 |
|
|||
|
| 3 1 1 1 | 10 5 2 2 | 34 49 | (-) 2338 | 0.047959 |
|
|||
|
| 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.036603 |
|
|||
|
| 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.055470 |
|
|||
|
| 3 1 1 1 | 16 5 2 2 | 40 49 | (-) 2344 | 0.034073 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9770
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197439
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031902
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 4262
|
|||
|
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 0.2754152486 7.4944301472
|
|||
|
2 0.4525595710 12.3147723648
|
|||
|
3 0.5353508560 14.5676378307
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -7.326662615411997
|
|||
|
@@ 4 2 -7.149518293008411
|
|||
|
@@ 4 3 -7.066727007986972
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.4944 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.2373 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.7627 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.8795
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 12 | | 0.931929 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.120227 |
|
|||
|
| 4 1 1 1 | 2 3 1 2 | 2 47 | 3318 | -0.081612 |
|
|||
|
| 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | 0.091464 |
|
|||
|
| 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.106310 |
|
|||
|
| 4 1 1 1 | 6 3 1 2 | 6 47 | 3322 | -0.100129 |
|
|||
|
| 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | 0.081329 |
|
|||
|
| 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.113508 |
|
|||
|
| 4 1 1 1 | 1 3 2 2 | 12 47 | 3328 | -0.075799 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9719
|
|||
|
|
|||
|
Printed all single excitations greater than 0.188931
|
|||
|
|
|||
|
Printed all double excitations greater than 0.065613
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.3148 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 10.2788 %
|
|||
|
|
|||
|
Double Excitation Contribution : 89.7212 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.3385
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 12 | | -0.099381 |
|
|||
|
| 4 1 | 2 2 | 13 | | 0.180657 |
|
|||
|
| 4 1 | 3 2 | 14 | | 0.232601 |
|
|||
|
| 4 1 | 4 2 | 15 | | -0.064972 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | 0.190791 |
|
|||
|
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | -0.281591 |
|
|||
|
| 3 2 1 1 | 4 1 2 2 | 28 25 | 1180 | 0.206103 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | -0.281591 |
|
|||
|
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | 0.391349 |
|
|||
|
| 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | 0.189864 |
|
|||
|
| 3 2 1 1 | 4 2 2 2 | 28 26 | 1228 | -0.261621 |
|
|||
|
| 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | 0.189864 |
|
|||
|
| 3 2 1 1 | 1 4 2 2 | 25 28 | 1321 | 0.206103 |
|
|||
|
| 3 2 1 1 | 2 4 2 2 | 26 28 | 1322 | -0.261621 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.8619
|
|||
|
|
|||
|
Printed all single excitations greater than 0.064121
|
|||
|
|
|||
|
Printed all double excitations greater than 0.189443
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.5676 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 79.3327 %
|
|||
|
|
|||
|
Double Excitation Contribution : 20.6673 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.9592
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 2 2 | 13 | | -0.826455 |
|
|||
|
| 4 1 | 3 2 | 14 | | -0.298436 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | 0.130108 |
|
|||
|
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | -0.139350 |
|
|||
|
| 3 2 1 1 | 4 1 2 2 | 28 25 | 1180 | 0.091708 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | -0.139351 |
|
|||
|
| 3 2 1 1 | 1 4 2 2 | 25 28 | 1321 | 0.091709 |
|
|||
|
| 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | 0.120475 |
|
|||
|
| 4 1 1 1 | 3 7 1 2 | 3 51 | 3407 | -0.091422 |
|
|||
|
| 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | -0.097928 |
|
|||
|
| 4 1 1 1 | 6 7 1 2 | 6 51 | 3410 | 0.096607 |
|
|||
|
| 4 1 1 1 | 9 7 1 2 | 9 51 | 3413 | -0.095644 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9464
|
|||
|
|
|||
|
Printed all single excitations greater than 0.178138
|
|||
|
|
|||
|
Printed all double excitations greater than 0.090923
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 8502
|
|||
|
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 0.2757314137 7.5030334359
|
|||
|
2 0.4482427530 12.1973057703
|
|||
|
3 0.5286361989 14.3849227157
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -7.326346450360812
|
|||
|
@@ 4 2 -7.153835111057090
|
|||
|
@@ 4 3 -7.073441665116822
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.5030 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.3685 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0072 % / 2.6242 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.0829
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 12 | | 0.973277 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.062415 |
|
|||
|
| 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | 0.042134 |
|
|||
|
| 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | -0.047753 |
|
|||
|
| 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.054425 |
|
|||
|
| 4 1 1 1 | 6 3 1 2 | 6 47 | (-) 3322 | 0.052358 |
|
|||
|
| 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | -0.042336 |
|
|||
|
| 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.059273 |
|
|||
|
| 4 1 1 1 | 1 3 2 2 | 12 47 | (-) 3328 | 0.039400 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9838
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197351
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032444
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.1973 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0000 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0212 % / 99.9788 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0000
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 2 2 | 25 25 | (-) 1177 | -0.205016 |
|
|||
|
| 3 2 1 1 | 2 1 2 2 | 26 25 | (-) 1178 | 0.302793 |
|
|||
|
| 3 2 1 1 | 4 1 2 2 | 28 25 | (-) 1180 | -0.221892 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 25 26 | (-) 1225 | 0.302794 |
|
|||
|
| 3 2 1 1 | 2 2 2 2 | 26 26 | (-) 1226 | -0.422024 |
|
|||
|
| 3 2 1 1 | 3 2 2 2 | 27 26 | (-) 1227 | -0.203595 |
|
|||
|
| 3 2 1 1 | 4 2 2 2 | 28 26 | (-) 1228 | 0.283440 |
|
|||
|
| 3 2 1 1 | 2 3 2 2 | 26 27 | (-) 1274 | -0.203596 |
|
|||
|
| 3 2 1 1 | 1 4 2 2 | 25 28 | (-) 1321 | -0.221901 |
|
|||
|
| 3 2 1 1 | 2 4 2 2 | 26 28 | (-) 1322 | 0.283451 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.8635
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.001000
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.200000
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.3849 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.4508 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0089 % / 2.5402 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.1829
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 2 2 | 13 | | 0.837048 |
|
|||
|
| 4 1 | 3 2 | 14 | | 0.491748 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.050713 |
|
|||
|
| 4 1 1 1 | 2 7 1 2 | 2 51 | (-) 3406 | 0.033767 |
|
|||
|
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.038268 |
|
|||
|
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.044762 |
|
|||
|
| 4 1 1 1 | 6 7 1 2 | 6 51 | (-) 3410 | 0.041348 |
|
|||
|
| 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | -0.045000 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9764
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197434
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031932
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 88
|
|||
|
Number of t2 amplitudes : 6521
|
|||
|
Total number of amplitudes in ccsd : 6609
|
|||
|
|
|||
|
Iter. 1: Coupled cluster RSTAR energy : -7.6020778640227133
|
|||
|
Iter. 1: Coupled cluster CC3 energy : -7.6024492973458981
|
|||
|
Iter. 2: Coupled cluster CC3 energy : -7.6025278397303140
|
|||
|
Iter. 3: Coupled cluster CC3 energy : -7.6025619359830081
|
|||
|
Iter. 4: Coupled cluster CC3 energy : -7.6025647341736011
|
|||
|
Iter. 5: Coupled cluster CC3 energy : -7.6025617222100985
|
|||
|
Iter. 6: Coupled cluster CC3 energy : -7.6025618127237964
|
|||
|
Iter. 7: Coupled cluster CC3 energy : -7.6025623533447826
|
|||
|
Iter. 8: Coupled cluster CC3 energy : -7.6025624283210158
|
|||
|
Iter. 9: Coupled cluster CC3 energy : -7.6025624456700784
|
|||
|
Iter. 10: Coupled cluster CC3 energy : -7.6025624594686310
|
|||
|
Iter. 11: Coupled cluster CC3 energy : -7.6025624746884546
|
|||
|
Iter. 12: Coupled cluster CC3 energy : -7.6025624789981086
|
|||
|
|
|||
|
CC3 energy converged to within 0.10D-07 is -7.602562478998
|
|||
|
Final 2-norm of the CC vector function: 1.30504909D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -7.5198627665
|
|||
|
|
|||
|
Total RSTAR energy: -7.6020778640
|
|||
|
|
|||
|
Total CC3 energy: -7.6025624790
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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: 6609
|
|||
|
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= 0.215711
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.0924393400 2.5154023961
|
|||
|
2 0.2053385513 5.5875462118
|
|||
|
3 0.2147733273 5.8442795270
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -7.510123139024232
|
|||
|
@@ 1 2 -7.397223927726718
|
|||
|
@@ 1 3 -7.387789151706430
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 2.5154 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.7411 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.2589 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1306
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 45 | | 0.765788 |
|
|||
|
| 1 1 | 3 2 | 47 | | -0.498444 |
|
|||
|
| 1 1 | 6 2 | 50 | | 0.242952 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.092929 |
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.064476 |
|
|||
|
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.125772 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.083985 |
|
|||
|
| 1 1 1 1 | 6 1 2 2 | 50 45 | 1270 | -0.098763 |
|
|||
|
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.078422 |
|
|||
|
| 1 1 1 1 | 6 3 2 2 | 50 47 | 1272 | 0.061264 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9743
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190516
|
|||
|
|
|||
|
Printed all double excitations greater than 0.060857
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.5875 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.2707 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.7293 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.8845
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 45 | | 0.293596 |
|
|||
|
| 1 1 | 2 2 | 46 | | 0.746564 |
|
|||
|
| 1 1 | 3 2 | 47 | | 0.395554 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.132591 |
|
|||
|
| 1 1 1 1 | 2 2 2 2 | 46 46 | 1081 | -0.069501 |
|
|||
|
| 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.102005 |
|
|||
|
| 1 1 1 1 | 6 2 2 2 | 50 46 | 1271 | -0.075055 |
|
|||
|
| 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | 0.091018 |
|
|||
|
| 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.100965 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9257
|
|||
|
|
|||
|
Printed all single excitations greater than 0.188966
|
|||
|
|
|||
|
Printed all double excitations greater than 0.065511
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.8443 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.5333 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.4667 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.0925
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 45 | | -0.472721 |
|
|||
|
| 1 1 | 2 2 | 46 | | 0.509635 |
|
|||
|
| 1 1 | 3 2 | 47 | | -0.574137 |
|
|||
|
| 1 1 | 6 2 | 50 | | 0.272675 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | 0.068595 |
|
|||
|
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | -0.067317 |
|
|||
|
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | 0.100747 |
|
|||
|
| 1 1 1 1 | 6 2 2 2 | 50 46 | 1271 | -0.077146 |
|
|||
|
| 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.067588 |
|
|||
|
| 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | -0.065906 |
|
|||
|
| 1 1 1 1 | 6 3 2 2 | 50 47 | 1272 | 0.080099 |
|
|||
|
| 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | -0.065188 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9654
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190298
|
|||
|
|
|||
|
Printed all double excitations greater than 0.061536
|
|||
|
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= 0.214773
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.092439 2.515406
|
|||
|
2 0.205339 5.587550
|
|||
|
3 0.214773 5.844283
|
|||
|
|
|||
|
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 3 -7.387789025448254
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 2.5154 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.7411 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.2589 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1306
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 45 | | 0.765788 |
|
|||
|
| 1 1 | 3 2 | 47 | | -0.498444 |
|
|||
|
| 1 1 | 6 2 | 50 | | 0.242952 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.092929 |
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.064476 |
|
|||
|
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.125772 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.083985 |
|
|||
|
| 1 1 1 1 | 6 1 2 2 | 50 45 | 1270 | -0.098763 |
|
|||
|
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.078422 |
|
|||
|
| 1 1 1 1 | 6 3 2 2 | 50 47 | 1272 | 0.061264 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9743
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190516
|
|||
|
|
|||
|
Printed all double excitations greater than 0.060857
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.5876 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.2707 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.7293 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.8845
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 45 | | 0.293597 |
|
|||
|
| 1 1 | 2 2 | 46 | | 0.746563 |
|
|||
|
| 1 1 | 3 2 | 47 | | 0.395555 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.132591 |
|
|||
|
| 1 1 1 1 | 2 2 2 2 | 46 46 | 1081 | -0.069500 |
|
|||
|
| 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.102005 |
|
|||
|
| 1 1 1 1 | 6 2 2 2 | 50 46 | 1271 | -0.075055 |
|
|||
|
| 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | 0.091018 |
|
|||
|
| 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.100964 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9257
|
|||
|
|
|||
|
Printed all single excitations greater than 0.188966
|
|||
|
|
|||
|
Printed all double excitations greater than 0.065511
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.8443 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.5333 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.4667 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.0925
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 45 | | -0.472720 |
|
|||
|
| 1 1 | 2 2 | 46 | | 0.509637 |
|
|||
|
| 1 1 | 3 2 | 47 | | -0.574135 |
|
|||
|
| 1 1 | 6 2 | 50 | | 0.272675 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | 0.068595 |
|
|||
|
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | -0.067316 |
|
|||
|
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | 0.100747 |
|
|||
|
| 1 1 1 1 | 6 2 2 2 | 50 46 | 1271 | -0.077147 |
|
|||
|
| 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.067588 |
|
|||
|
| 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | -0.065905 |
|
|||
|
| 1 1 1 1 | 6 3 2 2 | 50 47 | 1272 | 0.080099 |
|
|||
|
| 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | -0.065188 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9654
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190298
|
|||
|
|
|||
|
Printed all double excitations greater than 0.061536
|
|||
|
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= 0.205339
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.092441 2.515447
|
|||
|
2 0.205340 5.587589
|
|||
|
|
|||
|
Converged root to diff. -0.000001 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 2 -7.397222353960731
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 2.5154 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.7411 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.2589 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1306
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 45 | | 0.765787 |
|
|||
|
| 1 1 | 3 2 | 47 | | -0.498445 |
|
|||
|
| 1 1 | 6 2 | 50 | | 0.242952 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.092929 |
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.064476 |
|
|||
|
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.125772 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.083985 |
|
|||
|
| 1 1 1 1 | 6 1 2 2 | 50 45 | 1270 | -0.098762 |
|
|||
|
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.078422 |
|
|||
|
| 1 1 1 1 | 6 3 2 2 | 50 47 | 1272 | 0.061264 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9743
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190516
|
|||
|
|
|||
|
Printed all double excitations greater than 0.060857
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.5876 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.2707 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.7293 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.8845
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 45 | | 0.293598 |
|
|||
|
| 1 1 | 2 2 | 46 | | 0.746563 |
|
|||
|
| 1 1 | 3 2 | 47 | | 0.395554 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.132591 |
|
|||
|
| 1 1 1 1 | 2 2 2 2 | 46 46 | 1081 | -0.069500 |
|
|||
|
| 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.102005 |
|
|||
|
| 1 1 1 1 | 6 2 2 2 | 50 46 | 1271 | -0.075055 |
|
|||
|
| 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | 0.091018 |
|
|||
|
| 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.100964 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9257
|
|||
|
|
|||
|
Printed all single excitations greater than 0.188966
|
|||
|
|
|||
|
Printed all double excitations greater than 0.065511
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.092441
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.092462 2.516021
|
|||
|
|
|||
|
Converged root to diff. -0.000021 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 1 -7.510100393539806
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 2.5160 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.7493 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.2507 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1321
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 45 | | 0.765825 |
|
|||
|
| 1 1 | 3 2 | 47 | | -0.498466 |
|
|||
|
| 1 1 | 6 2 | 50 | | 0.242955 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.092864 |
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.064439 |
|
|||
|
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.125677 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.083955 |
|
|||
|
| 1 1 1 1 | 6 1 2 2 | 50 45 | 1270 | -0.098713 |
|
|||
|
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.078409 |
|
|||
|
| 1 1 1 1 | 6 3 2 2 | 50 47 | 1272 | 0.061233 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9743
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190525
|
|||
|
|
|||
|
Printed all double excitations greater than 0.060830
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 13130
|
|||
|
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= 0.211001
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.0773118921 2.1037636003
|
|||
|
2 0.1907380090 5.1902452465
|
|||
|
3 0.2101442465 5.7183158310
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -7.525250586883903
|
|||
|
@@ 1 2 -7.411824469992373
|
|||
|
@@ 1 3 -7.392418232498761
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 2.1038 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8902 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0161 % / 1.0938 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.4394
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 45 | | 0.760488 |
|
|||
|
| 1 1 | 3 2 | 47 | | -0.519324 |
|
|||
|
| 1 1 | 6 2 | 50 | | 0.308414 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.024625 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.036823 |
|
|||
|
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.025206 |
|
|||
|
| 1 1 1 1 | 8 1 2 2 | 52 45 | (-) 1371 | 0.022669 |
|
|||
|
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.034588 |
|
|||
|
| 1 1 1 1 | 12 1 2 2 | 56 45 | (-) 1585 | -0.021182 |
|
|||
|
| 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | -0.023356 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9739
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198887
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021070
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.1902 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.7596 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0065 % / 2.2339 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.6057
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 2 | 46 | | 0.829202 |
|
|||
|
| 1 1 | 4 2 | 48 | | -0.323052 |
|
|||
|
| 1 1 | 7 2 | 51 | | -0.341672 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.061547 |
|
|||
|
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | 0.047946 |
|
|||
|
| 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.033730 |
|
|||
|
| 1 1 1 1 | 6 2 2 2 | 50 46 | (-) 1271 | -0.043888 |
|
|||
|
| 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.049385 |
|
|||
|
| 1 1 1 1 | 12 2 2 2 | 56 46 | (-) 1586 | -0.033560 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9599
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197747
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029936
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.7183 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.2693 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0093 % / 2.7213 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.9683
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 45 | | 0.608105 |
|
|||
|
| 1 1 | 3 2 | 47 | | 0.686812 |
|
|||
|
| 1 1 | 6 2 | 50 | | -0.336996 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.077021 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.035306 |
|
|||
|
| 1 1 1 1 | 6 1 2 2 | 50 45 | (-) 1270 | -0.056504 |
|
|||
|
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.046494 |
|
|||
|
| 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | 0.040532 |
|
|||
|
| 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | 0.036912 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9852
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197250
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033049
|
|||
|
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= 0.210144
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.077312 2.103763
|
|||
|
2 0.190738 5.190246
|
|||
|
3 0.210144 5.718317
|
|||
|
|
|||
|
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 3 -7.392418204115986
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 2.1038 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8902 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0161 % / 1.0938 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.4394
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 45 | | 0.760488 |
|
|||
|
| 1 1 | 3 2 | 47 | | -0.519324 |
|
|||
|
| 1 1 | 6 2 | 50 | | 0.308414 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.024625 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.036823 |
|
|||
|
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.025206 |
|
|||
|
| 1 1 1 1 | 8 1 2 2 | 52 45 | (-) 1371 | 0.022669 |
|
|||
|
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.034588 |
|
|||
|
| 1 1 1 1 | 12 1 2 2 | 56 45 | (-) 1585 | -0.021182 |
|
|||
|
| 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | -0.023356 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9739
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198887
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021070
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.1902 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.7596 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0065 % / 2.2339 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.6057
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 2 | 46 | | 0.829202 |
|
|||
|
| 1 1 | 4 2 | 48 | | -0.323052 |
|
|||
|
| 1 1 | 7 2 | 51 | | -0.341672 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.061547 |
|
|||
|
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | 0.047946 |
|
|||
|
| 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.033730 |
|
|||
|
| 1 1 1 1 | 6 2 2 2 | 50 46 | (-) 1271 | -0.043888 |
|
|||
|
| 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.049385 |
|
|||
|
| 1 1 1 1 | 12 2 2 2 | 56 46 | (-) 1586 | -0.033560 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9599
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197747
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029936
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.7183 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.2693 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0093 % / 2.7213 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.9683
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 45 | | 0.608105 |
|
|||
|
| 1 1 | 3 2 | 47 | | 0.686812 |
|
|||
|
| 1 1 | 6 2 | 50 | | -0.336996 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.077021 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.035306 |
|
|||
|
| 1 1 1 1 | 6 1 2 2 | 50 45 | (-) 1270 | -0.056504 |
|
|||
|
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.046494 |
|
|||
|
| 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | 0.040532 |
|
|||
|
| 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | 0.036912 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9852
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197250
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033049
|
|||
|
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= 0.190738
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.077311 2.103752
|
|||
|
2 0.190739 5.190268
|
|||
|
|
|||
|
Converged root to diff. -0.000001 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 2 -7.411823623217093
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 2.1038 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8902 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0161 % / 1.0938 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.4394
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 45 | | 0.760488 |
|
|||
|
| 1 1 | 3 2 | 47 | | -0.519324 |
|
|||
|
| 1 1 | 6 2 | 50 | | 0.308414 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.024625 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.036823 |
|
|||
|
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.025206 |
|
|||
|
| 1 1 1 1 | 8 1 2 2 | 52 45 | (-) 1371 | 0.022669 |
|
|||
|
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.034588 |
|
|||
|
| 1 1 1 1 | 12 1 2 2 | 56 45 | (-) 1585 | -0.021182 |
|
|||
|
| 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | -0.023356 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9739
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198887
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021070
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.1903 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.7596 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0065 % / 2.2339 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.6057
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 2 | 46 | | 0.829202 |
|
|||
|
| 1 1 | 4 2 | 48 | | -0.323052 |
|
|||
|
| 1 1 | 7 2 | 51 | | -0.341672 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.061547 |
|
|||
|
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | 0.047946 |
|
|||
|
| 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.033730 |
|
|||
|
| 1 1 1 1 | 6 2 2 2 | 50 46 | (-) 1271 | -0.043888 |
|
|||
|
| 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.049385 |
|
|||
|
| 1 1 1 1 | 12 2 2 2 | 56 46 | (-) 1586 | -0.033560 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9599
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197747
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029936
|
|||
|
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.077311
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.077309 2.103692
|
|||
|
|
|||
|
Converged root to diff. 0.000002 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 1 -7.525253223045296
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 2.1037 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8902 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0161 % / 1.0938 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.4394
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 45 | | 0.760488 |
|
|||
|
| 1 1 | 3 2 | 47 | | -0.519324 |
|
|||
|
| 1 1 | 6 2 | 50 | | 0.308414 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.024625 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.036823 |
|
|||
|
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.025206 |
|
|||
|
| 1 1 1 1 | 8 1 2 2 | 52 45 | (-) 1371 | 0.022669 |
|
|||
|
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.034588 |
|
|||
|
| 1 1 1 1 | 12 1 2 2 | 56 45 | (-) 1585 | -0.021182 |
|
|||
|
| 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | -0.023356 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9739
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198887
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021070
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 5328
|
|||
|
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= 0.280636
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1424212380 3.8754790268
|
|||
|
2 0.2288299180 6.2267788164
|
|||
|
3 0.2796287047 7.6090841193
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -7.460141241000737
|
|||
|
@@ 2 2 -7.373732561035061
|
|||
|
@@ 2 3 -7.322933774312434
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.8755 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 88.8370 %
|
|||
|
|
|||
|
Double Excitation Contribution : 11.1630 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.8210
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 25 | | 0.662237 |
|
|||
|
| 2 1 | 2 2 | 26 | | -0.612811 |
|
|||
|
| 2 1 | 4 2 | 28 | | 0.223232 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.095741 |
|
|||
|
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.073389 |
|
|||
|
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.078274 |
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 46 | 2162 | -0.078267 |
|
|||
|
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.079979 |
|
|||
|
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.093300 |
|
|||
|
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.071521 |
|
|||
|
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.072062 |
|
|||
|
| 2 1 1 1 | 18 3 2 2 | 42 47 | 2250 | 0.074428 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9600
|
|||
|
|
|||
|
Printed all single excitations greater than 0.188507
|
|||
|
|
|||
|
Printed all double excitations greater than 0.066822
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.2268 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.5767 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.4233 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.9315
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 25 | | 0.663707 |
|
|||
|
| 2 1 | 2 2 | 26 | | 0.600109 |
|
|||
|
| 2 1 | 4 2 | 28 | | -0.299852 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.090383 |
|
|||
|
| 2 1 1 1 | 22 1 2 2 | 46 45 | 2158 | -0.066448 |
|
|||
|
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.065944 |
|
|||
|
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.081566 |
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 46 | 2162 | -0.074039 |
|
|||
|
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.069422 |
|
|||
|
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.092256 |
|
|||
|
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.081721 |
|
|||
|
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.068775 |
|
|||
|
| 2 1 1 1 | 18 3 2 2 | 42 47 | 2250 | -0.071189 |
|
|||
|
| 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.067177 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9767
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189290
|
|||
|
|
|||
|
Printed all double excitations greater than 0.064570
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.6091 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 88.8302 %
|
|||
|
|
|||
|
Double Excitation Contribution : 11.1698 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.8201
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 3 2 | 27 | | 0.920063 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.123331 |
|
|||
|
| 2 1 1 1 | 6 5 2 2 | 30 49 | 2334 | -0.089006 |
|
|||
|
| 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.095454 |
|
|||
|
| 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.110186 |
|
|||
|
| 2 1 1 1 | 10 5 2 2 | 34 49 | 2338 | -0.108196 |
|
|||
|
| 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.096197 |
|
|||
|
| 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.122916 |
|
|||
|
| 2 1 1 1 | 16 5 2 2 | 40 49 | 2344 | -0.085823 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9666
|
|||
|
|
|||
|
Printed all single excitations greater than 0.188500
|
|||
|
|
|||
|
Printed all double excitations greater than 0.066842
|
|||
|
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= 0.279629
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.142421 3.875484
|
|||
|
2 0.228830 6.226783
|
|||
|
3 0.279629 7.609089
|
|||
|
|
|||
|
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 3 -7.322933611840914
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.8755 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 88.8370 %
|
|||
|
|
|||
|
Double Excitation Contribution : 11.1630 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.8210
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 25 | | 0.662237 |
|
|||
|
| 2 1 | 2 2 | 26 | | -0.612811 |
|
|||
|
| 2 1 | 4 2 | 28 | | 0.223232 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.095741 |
|
|||
|
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.073389 |
|
|||
|
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.078274 |
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 46 | 2162 | -0.078267 |
|
|||
|
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.079979 |
|
|||
|
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.093300 |
|
|||
|
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.071521 |
|
|||
|
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.072062 |
|
|||
|
| 2 1 1 1 | 18 3 2 2 | 42 47 | 2250 | 0.074428 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9600
|
|||
|
|
|||
|
Printed all single excitations greater than 0.188507
|
|||
|
|
|||
|
Printed all double excitations greater than 0.066822
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.2268 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.5767 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.4233 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.9315
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 25 | | 0.663706 |
|
|||
|
| 2 1 | 2 2 | 26 | | 0.600109 |
|
|||
|
| 2 1 | 4 2 | 28 | | -0.299852 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.090383 |
|
|||
|
| 2 1 1 1 | 22 1 2 2 | 46 45 | 2158 | -0.066448 |
|
|||
|
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.065944 |
|
|||
|
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.081566 |
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 46 | 2162 | -0.074039 |
|
|||
|
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.069422 |
|
|||
|
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.092256 |
|
|||
|
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.081721 |
|
|||
|
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.068775 |
|
|||
|
| 2 1 1 1 | 18 3 2 2 | 42 47 | 2250 | -0.071189 |
|
|||
|
| 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.067177 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9767
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189290
|
|||
|
|
|||
|
Printed all double excitations greater than 0.064570
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.6091 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 88.8302 %
|
|||
|
|
|||
|
Double Excitation Contribution : 11.1698 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.8201
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 3 2 | 27 | | 0.920063 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.123331 |
|
|||
|
| 2 1 1 1 | 6 5 2 2 | 30 49 | 2334 | -0.089006 |
|
|||
|
| 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.095454 |
|
|||
|
| 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.110186 |
|
|||
|
| 2 1 1 1 | 10 5 2 2 | 34 49 | 2338 | -0.108196 |
|
|||
|
| 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.096197 |
|
|||
|
| 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.122916 |
|
|||
|
| 2 1 1 1 | 16 5 2 2 | 40 49 | 2344 | -0.085823 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9666
|
|||
|
|
|||
|
Printed all single excitations greater than 0.188500
|
|||
|
|
|||
|
Printed all double excitations greater than 0.066842
|
|||
|
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= 0.228830
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.142431 3.875743
|
|||
|
2 0.228838 6.227004
|
|||
|
|
|||
|
Converged root to diff. -0.000008 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 2 -7.373724291767552
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.8757 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 88.8370 %
|
|||
|
|
|||
|
Double Excitation Contribution : 11.1630 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.8210
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 25 | | 0.662241 |
|
|||
|
| 2 1 | 2 2 | 26 | | -0.612808 |
|
|||
|
| 2 1 | 4 2 | 28 | | 0.223230 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.095741 |
|
|||
|
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.073390 |
|
|||
|
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.078275 |
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 46 | 2162 | -0.078267 |
|
|||
|
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.079980 |
|
|||
|
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.093299 |
|
|||
|
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.071521 |
|
|||
|
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.072062 |
|
|||
|
| 2 1 1 1 | 18 3 2 2 | 42 47 | 2250 | 0.074428 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9600
|
|||
|
|
|||
|
Printed all single excitations greater than 0.188507
|
|||
|
|
|||
|
Printed all double excitations greater than 0.066822
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.2270 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.5767 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.4233 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.9315
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 25 | | 0.663703 |
|
|||
|
| 2 1 | 2 2 | 26 | | 0.600113 |
|
|||
|
| 2 1 | 4 2 | 28 | | -0.299854 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.090382 |
|
|||
|
| 2 1 1 1 | 22 1 2 2 | 46 45 | 2158 | -0.066448 |
|
|||
|
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.065943 |
|
|||
|
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.081565 |
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 46 | 2162 | -0.074038 |
|
|||
|
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.069421 |
|
|||
|
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.092256 |
|
|||
|
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.081721 |
|
|||
|
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.068775 |
|
|||
|
| 2 1 1 1 | 18 3 2 2 | 42 47 | 2250 | -0.071190 |
|
|||
|
| 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.067177 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9767
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189290
|
|||
|
|
|||
|
Printed all double excitations greater than 0.064570
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.142431
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.142447 3.876177
|
|||
|
|
|||
|
Converged root to diff. -0.000016 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 1 -7.460115594766575
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.8762 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 88.8461 %
|
|||
|
|
|||
|
Double Excitation Contribution : 11.1539 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.8223
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 25 | | 0.662281 |
|
|||
|
| 2 1 | 2 2 | 26 | | -0.612837 |
|
|||
|
| 2 1 | 4 2 | 28 | | 0.223234 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.095672 |
|
|||
|
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.073342 |
|
|||
|
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.078245 |
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 46 | 2162 | -0.078227 |
|
|||
|
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.079962 |
|
|||
|
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.093236 |
|
|||
|
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.071476 |
|
|||
|
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.072033 |
|
|||
|
| 2 1 1 1 | 18 3 2 2 | 42 47 | 2250 | 0.074391 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9601
|
|||
|
|
|||
|
Printed all single excitations greater than 0.188516
|
|||
|
|
|||
|
Printed all double excitations greater than 0.066795
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 10608
|
|||
|
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= 0.273122
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1176795356 3.2022230573
|
|||
|
2 0.2215099742 6.0275930145
|
|||
|
3 0.2722737333 7.4089451675
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -7.484882943382071
|
|||
|
@@ 2 2 -7.381052504788928
|
|||
|
@@ 2 3 -7.330288745684310
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.2022 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3558 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0116 % / 1.6326 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.7343
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 25 | | -0.582572 |
|
|||
|
| 2 1 | 2 2 | 26 | | 0.667373 |
|
|||
|
| 2 1 | 3 2 | 27 | | 0.238251 |
|
|||
|
| 2 1 | 4 2 | 28 | | -0.341589 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.033354 |
|
|||
|
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.029847 |
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 46 | (-) 2162 | -0.027058 |
|
|||
|
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.031479 |
|
|||
|
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.033356 |
|
|||
|
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.030425 |
|
|||
|
| 2 1 1 1 | 18 3 2 2 | 42 47 | (-) 2250 | 0.026049 |
|
|||
|
| 2 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.030040 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9826
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198349
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025645
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.0276 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.3136 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0082 % / 2.6782 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.0187
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 25 | | 0.782122 |
|
|||
|
| 2 1 | 2 2 | 26 | | 0.471630 |
|
|||
|
| 2 1 | 4 2 | 28 | | -0.332061 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.055918 |
|
|||
|
| 2 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | 0.036554 |
|
|||
|
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.044849 |
|
|||
|
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.047528 |
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 46 | (-) 2162 | 0.048801 |
|
|||
|
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.038924 |
|
|||
|
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.054830 |
|
|||
|
| 2 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | 0.036472 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9805
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197295
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032780
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.4089 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.3198 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0080 % / 2.6722 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.0259
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 2 2 | 26 | | -0.307900 |
|
|||
|
| 2 1 | 3 2 | 27 | | 0.917008 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.063852 |
|
|||
|
| 2 1 1 1 | 6 5 2 2 | 30 49 | (-) 2334 | 0.038013 |
|
|||
|
| 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.049008 |
|
|||
|
| 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.049239 |
|
|||
|
| 2 1 1 1 | 10 5 2 2 | 34 49 | (-) 2338 | 0.049726 |
|
|||
|
| 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.037397 |
|
|||
|
| 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.056534 |
|
|||
|
| 2 1 1 1 | 16 5 2 2 | 40 49 | (-) 2344 | 0.034889 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9769
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197302
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032742
|
|||
|
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= 0.272274
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.117680 3.202224
|
|||
|
2 0.221510 6.027594
|
|||
|
3 0.272274 7.408946
|
|||
|
|
|||
|
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 3 -7.330288713447344
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.2022 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3558 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0116 % / 1.6326 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.7343
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 25 | | -0.582572 |
|
|||
|
| 2 1 | 2 2 | 26 | | 0.667373 |
|
|||
|
| 2 1 | 3 2 | 27 | | 0.238251 |
|
|||
|
| 2 1 | 4 2 | 28 | | -0.341589 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.033354 |
|
|||
|
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.029847 |
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 46 | (-) 2162 | -0.027058 |
|
|||
|
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.031479 |
|
|||
|
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.033356 |
|
|||
|
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.030425 |
|
|||
|
| 2 1 1 1 | 18 3 2 2 | 42 47 | (-) 2250 | 0.026049 |
|
|||
|
| 2 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.030040 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9826
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198349
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025645
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.0276 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.3136 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0082 % / 2.6782 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.0187
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 25 | | 0.782122 |
|
|||
|
| 2 1 | 2 2 | 26 | | 0.471630 |
|
|||
|
| 2 1 | 4 2 | 28 | | -0.332061 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.055918 |
|
|||
|
| 2 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | 0.036554 |
|
|||
|
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.044849 |
|
|||
|
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.047528 |
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 46 | (-) 2162 | 0.048801 |
|
|||
|
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.038924 |
|
|||
|
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.054830 |
|
|||
|
| 2 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | 0.036472 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9805
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197295
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032780
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.4089 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.3198 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0080 % / 2.6722 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.0259
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 2 2 | 26 | | -0.307900 |
|
|||
|
| 2 1 | 3 2 | 27 | | 0.917008 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.063852 |
|
|||
|
| 2 1 1 1 | 6 5 2 2 | 30 49 | (-) 2334 | 0.038013 |
|
|||
|
| 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.049008 |
|
|||
|
| 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.049239 |
|
|||
|
| 2 1 1 1 | 10 5 2 2 | 34 49 | (-) 2338 | 0.049726 |
|
|||
|
| 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.037397 |
|
|||
|
| 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.056534 |
|
|||
|
| 2 1 1 1 | 16 5 2 2 | 40 49 | (-) 2344 | 0.034889 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9769
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197302
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032742
|
|||
|
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= 0.221510
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.117681 3.202260
|
|||
|
2 0.221512 6.027651
|
|||
|
|
|||
|
Converged root to diff. -0.000002 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 2 -7.381050369961967
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.2023 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3558 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0116 % / 1.6326 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.7343
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 25 | | -0.582570 |
|
|||
|
| 2 1 | 2 2 | 26 | | 0.667374 |
|
|||
|
| 2 1 | 3 2 | 27 | | 0.238251 |
|
|||
|
| 2 1 | 4 2 | 28 | | -0.341590 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.033354 |
|
|||
|
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.029847 |
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 46 | (-) 2162 | -0.027058 |
|
|||
|
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.031479 |
|
|||
|
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.033356 |
|
|||
|
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.030425 |
|
|||
|
| 2 1 1 1 | 18 3 2 2 | 42 47 | (-) 2250 | 0.026050 |
|
|||
|
| 2 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.030040 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9826
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198349
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025645
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.0277 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.3136 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0082 % / 2.6782 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.0187
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 25 | | 0.782124 |
|
|||
|
| 2 1 | 2 2 | 26 | | 0.471627 |
|
|||
|
| 2 1 | 4 2 | 28 | | -0.332060 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.055919 |
|
|||
|
| 2 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | 0.036554 |
|
|||
|
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.044849 |
|
|||
|
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.047528 |
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 46 | (-) 2162 | 0.048802 |
|
|||
|
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.038924 |
|
|||
|
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.054830 |
|
|||
|
| 2 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | 0.036473 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9805
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197295
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032780
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.117681
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.117684 3.202335
|
|||
|
|
|||
|
Converged root to diff. -0.000003 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 1 -7.484878812364472
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.2023 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3558 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0116 % / 1.6326 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.7343
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 25 | | -0.582570 |
|
|||
|
| 2 1 | 2 2 | 26 | | 0.667374 |
|
|||
|
| 2 1 | 3 2 | 27 | | 0.238251 |
|
|||
|
| 2 1 | 4 2 | 28 | | -0.341590 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.033354 |
|
|||
|
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.029847 |
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 46 | (-) 2162 | -0.027058 |
|
|||
|
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.031479 |
|
|||
|
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.033356 |
|
|||
|
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.030425 |
|
|||
|
| 2 1 1 1 | 18 3 2 2 | 42 47 | (-) 2250 | 0.026050 |
|
|||
|
| 2 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.030040 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9826
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198349
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025645
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 5328
|
|||
|
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= 0.280636
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1424212380 3.8754790268
|
|||
|
2 0.2288299180 6.2267788164
|
|||
|
3 0.2796287047 7.6090841193
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -7.460141241000738
|
|||
|
@@ 3 2 -7.373732561035061
|
|||
|
@@ 3 3 -7.322933774312412
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.8755 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 88.8370 %
|
|||
|
|
|||
|
Double Excitation Contribution : 11.1630 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.8210
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 25 | | 0.662237 |
|
|||
|
| 3 1 | 2 2 | 26 | | -0.612811 |
|
|||
|
| 3 1 | 4 2 | 28 | | 0.223232 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.095741 |
|
|||
|
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.073389 |
|
|||
|
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.078274 |
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 46 | 2162 | -0.078267 |
|
|||
|
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.079979 |
|
|||
|
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.093300 |
|
|||
|
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.071521 |
|
|||
|
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.072062 |
|
|||
|
| 3 1 1 1 | 18 3 2 2 | 42 47 | 2250 | 0.074428 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9600
|
|||
|
|
|||
|
Printed all single excitations greater than 0.188507
|
|||
|
|
|||
|
Printed all double excitations greater than 0.066822
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.2268 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.5767 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.4233 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.9315
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 25 | | 0.663707 |
|
|||
|
| 3 1 | 2 2 | 26 | | 0.600109 |
|
|||
|
| 3 1 | 4 2 | 28 | | -0.299852 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.090383 |
|
|||
|
| 3 1 1 1 | 22 1 2 2 | 46 45 | 2158 | -0.066448 |
|
|||
|
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.065944 |
|
|||
|
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.081566 |
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 46 | 2162 | -0.074039 |
|
|||
|
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.069422 |
|
|||
|
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.092256 |
|
|||
|
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.081721 |
|
|||
|
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.068775 |
|
|||
|
| 3 1 1 1 | 18 3 2 2 | 42 47 | 2250 | -0.071189 |
|
|||
|
| 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.067177 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9767
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189290
|
|||
|
|
|||
|
Printed all double excitations greater than 0.064570
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.6091 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 88.8302 %
|
|||
|
|
|||
|
Double Excitation Contribution : 11.1698 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.8201
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 3 2 | 27 | | 0.920063 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.123331 |
|
|||
|
| 3 1 1 1 | 6 5 2 2 | 30 49 | 2334 | -0.089006 |
|
|||
|
| 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.095454 |
|
|||
|
| 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.110186 |
|
|||
|
| 3 1 1 1 | 10 5 2 2 | 34 49 | 2338 | -0.108196 |
|
|||
|
| 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.096197 |
|
|||
|
| 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.122916 |
|
|||
|
| 3 1 1 1 | 16 5 2 2 | 40 49 | 2344 | -0.085823 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9666
|
|||
|
|
|||
|
Printed all single excitations greater than 0.188500
|
|||
|
|
|||
|
Printed all double excitations greater than 0.066842
|
|||
|
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= 0.279629
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.142421 3.875484
|
|||
|
2 0.228830 6.226783
|
|||
|
3 0.279629 7.609089
|
|||
|
|
|||
|
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 3 -7.322933611840894
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.8755 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 88.8370 %
|
|||
|
|
|||
|
Double Excitation Contribution : 11.1630 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.8210
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 25 | | 0.662237 |
|
|||
|
| 3 1 | 2 2 | 26 | | -0.612811 |
|
|||
|
| 3 1 | 4 2 | 28 | | 0.223232 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.095741 |
|
|||
|
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.073389 |
|
|||
|
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.078274 |
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 46 | 2162 | -0.078267 |
|
|||
|
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.079979 |
|
|||
|
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.093300 |
|
|||
|
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.071521 |
|
|||
|
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.072062 |
|
|||
|
| 3 1 1 1 | 18 3 2 2 | 42 47 | 2250 | 0.074428 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9600
|
|||
|
|
|||
|
Printed all single excitations greater than 0.188507
|
|||
|
|
|||
|
Printed all double excitations greater than 0.066822
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.2268 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.5767 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.4233 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.9315
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 25 | | 0.663706 |
|
|||
|
| 3 1 | 2 2 | 26 | | 0.600109 |
|
|||
|
| 3 1 | 4 2 | 28 | | -0.299852 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.090383 |
|
|||
|
| 3 1 1 1 | 22 1 2 2 | 46 45 | 2158 | -0.066448 |
|
|||
|
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.065944 |
|
|||
|
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.081566 |
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 46 | 2162 | -0.074039 |
|
|||
|
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.069422 |
|
|||
|
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.092256 |
|
|||
|
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.081721 |
|
|||
|
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.068775 |
|
|||
|
| 3 1 1 1 | 18 3 2 2 | 42 47 | 2250 | -0.071189 |
|
|||
|
| 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.067177 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9767
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189290
|
|||
|
|
|||
|
Printed all double excitations greater than 0.064570
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.6091 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 88.8302 %
|
|||
|
|
|||
|
Double Excitation Contribution : 11.1698 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.8201
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 3 2 | 27 | | 0.920063 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.123331 |
|
|||
|
| 3 1 1 1 | 6 5 2 2 | 30 49 | 2334 | -0.089006 |
|
|||
|
| 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.095454 |
|
|||
|
| 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.110186 |
|
|||
|
| 3 1 1 1 | 10 5 2 2 | 34 49 | 2338 | -0.108196 |
|
|||
|
| 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.096197 |
|
|||
|
| 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.122916 |
|
|||
|
| 3 1 1 1 | 16 5 2 2 | 40 49 | 2344 | -0.085823 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9666
|
|||
|
|
|||
|
Printed all single excitations greater than 0.188500
|
|||
|
|
|||
|
Printed all double excitations greater than 0.066842
|
|||
|
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= 0.228830
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.142431 3.875743
|
|||
|
2 0.228838 6.227004
|
|||
|
|
|||
|
Converged root to diff. -0.000008 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 2 -7.373724291767552
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.8757 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 88.8370 %
|
|||
|
|
|||
|
Double Excitation Contribution : 11.1630 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.8210
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 25 | | 0.662241 |
|
|||
|
| 3 1 | 2 2 | 26 | | -0.612808 |
|
|||
|
| 3 1 | 4 2 | 28 | | 0.223230 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.095741 |
|
|||
|
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.073390 |
|
|||
|
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.078275 |
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 46 | 2162 | -0.078267 |
|
|||
|
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.079980 |
|
|||
|
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.093299 |
|
|||
|
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.071521 |
|
|||
|
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.072062 |
|
|||
|
| 3 1 1 1 | 18 3 2 2 | 42 47 | 2250 | 0.074428 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9600
|
|||
|
|
|||
|
Printed all single excitations greater than 0.188507
|
|||
|
|
|||
|
Printed all double excitations greater than 0.066822
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.2270 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.5767 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.4233 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.9315
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 25 | | 0.663703 |
|
|||
|
| 3 1 | 2 2 | 26 | | 0.600113 |
|
|||
|
| 3 1 | 4 2 | 28 | | -0.299854 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.090382 |
|
|||
|
| 3 1 1 1 | 22 1 2 2 | 46 45 | 2158 | -0.066448 |
|
|||
|
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.065943 |
|
|||
|
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.081565 |
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 46 | 2162 | -0.074038 |
|
|||
|
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.069421 |
|
|||
|
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.092256 |
|
|||
|
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.081721 |
|
|||
|
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.068775 |
|
|||
|
| 3 1 1 1 | 18 3 2 2 | 42 47 | 2250 | -0.071190 |
|
|||
|
| 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.067177 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9767
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189290
|
|||
|
|
|||
|
Printed all double excitations greater than 0.064570
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.142431
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.142447 3.876177
|
|||
|
|
|||
|
Converged root to diff. -0.000016 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 1 -7.460115594766573
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.8762 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 88.8461 %
|
|||
|
|
|||
|
Double Excitation Contribution : 11.1539 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.8223
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 25 | | 0.662281 |
|
|||
|
| 3 1 | 2 2 | 26 | | -0.612837 |
|
|||
|
| 3 1 | 4 2 | 28 | | 0.223234 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.095672 |
|
|||
|
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.073342 |
|
|||
|
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.078245 |
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 46 | 2162 | -0.078227 |
|
|||
|
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.079962 |
|
|||
|
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.093236 |
|
|||
|
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.071476 |
|
|||
|
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.072033 |
|
|||
|
| 3 1 1 1 | 18 3 2 2 | 42 47 | 2250 | 0.074391 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9601
|
|||
|
|
|||
|
Printed all single excitations greater than 0.188516
|
|||
|
|
|||
|
Printed all double excitations greater than 0.066795
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 10608
|
|||
|
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= 0.273122
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1176795356 3.2022230573
|
|||
|
2 0.2215099742 6.0275930145
|
|||
|
3 0.2722737333 7.4089451675
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -7.484882943382069
|
|||
|
@@ 3 2 -7.381052504788928
|
|||
|
@@ 3 3 -7.330288745684296
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.2022 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3558 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0116 % / 1.6326 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.7343
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 25 | | -0.582572 |
|
|||
|
| 3 1 | 2 2 | 26 | | 0.667373 |
|
|||
|
| 3 1 | 3 2 | 27 | | 0.238251 |
|
|||
|
| 3 1 | 4 2 | 28 | | -0.341589 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.033354 |
|
|||
|
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.029847 |
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 46 | (-) 2162 | -0.027058 |
|
|||
|
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.031479 |
|
|||
|
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.033356 |
|
|||
|
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.030425 |
|
|||
|
| 3 1 1 1 | 18 3 2 2 | 42 47 | (-) 2250 | 0.026049 |
|
|||
|
| 3 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.030040 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9826
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198349
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025645
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.0276 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.3136 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0082 % / 2.6782 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.0187
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 25 | | 0.782122 |
|
|||
|
| 3 1 | 2 2 | 26 | | 0.471630 |
|
|||
|
| 3 1 | 4 2 | 28 | | -0.332061 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.055918 |
|
|||
|
| 3 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | 0.036554 |
|
|||
|
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.044849 |
|
|||
|
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.047528 |
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 46 | (-) 2162 | 0.048801 |
|
|||
|
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.038924 |
|
|||
|
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.054830 |
|
|||
|
| 3 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | 0.036472 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9805
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197295
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032780
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.4089 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.3198 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0080 % / 2.6722 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.0259
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 2 2 | 26 | | -0.307900 |
|
|||
|
| 3 1 | 3 2 | 27 | | 0.917008 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.063852 |
|
|||
|
| 3 1 1 1 | 6 5 2 2 | 30 49 | (-) 2334 | 0.038013 |
|
|||
|
| 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.049008 |
|
|||
|
| 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.049239 |
|
|||
|
| 3 1 1 1 | 10 5 2 2 | 34 49 | (-) 2338 | 0.049726 |
|
|||
|
| 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.037397 |
|
|||
|
| 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.056534 |
|
|||
|
| 3 1 1 1 | 16 5 2 2 | 40 49 | (-) 2344 | 0.034889 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9769
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197302
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032742
|
|||
|
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= 0.272274
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.117680 3.202224
|
|||
|
2 0.221510 6.027594
|
|||
|
3 0.272274 7.408946
|
|||
|
|
|||
|
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 3 -7.330288713447331
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.2022 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3558 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0116 % / 1.6326 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.7343
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 25 | | -0.582572 |
|
|||
|
| 3 1 | 2 2 | 26 | | 0.667373 |
|
|||
|
| 3 1 | 3 2 | 27 | | 0.238251 |
|
|||
|
| 3 1 | 4 2 | 28 | | -0.341589 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.033354 |
|
|||
|
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.029847 |
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 46 | (-) 2162 | -0.027058 |
|
|||
|
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.031479 |
|
|||
|
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.033356 |
|
|||
|
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.030425 |
|
|||
|
| 3 1 1 1 | 18 3 2 2 | 42 47 | (-) 2250 | 0.026049 |
|
|||
|
| 3 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.030040 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9826
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198349
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025645
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.0276 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.3136 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0082 % / 2.6782 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.0187
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 25 | | 0.782122 |
|
|||
|
| 3 1 | 2 2 | 26 | | 0.471630 |
|
|||
|
| 3 1 | 4 2 | 28 | | -0.332061 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.055918 |
|
|||
|
| 3 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | 0.036554 |
|
|||
|
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.044849 |
|
|||
|
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.047528 |
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 46 | (-) 2162 | 0.048801 |
|
|||
|
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.038924 |
|
|||
|
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.054830 |
|
|||
|
| 3 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | 0.036472 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9805
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197295
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032780
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.4089 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.3198 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0080 % / 2.6722 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.0259
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 2 2 | 26 | | -0.307900 |
|
|||
|
| 3 1 | 3 2 | 27 | | 0.917008 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.063852 |
|
|||
|
| 3 1 1 1 | 6 5 2 2 | 30 49 | (-) 2334 | 0.038013 |
|
|||
|
| 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.049008 |
|
|||
|
| 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.049239 |
|
|||
|
| 3 1 1 1 | 10 5 2 2 | 34 49 | (-) 2338 | 0.049726 |
|
|||
|
| 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.037397 |
|
|||
|
| 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.056534 |
|
|||
|
| 3 1 1 1 | 16 5 2 2 | 40 49 | (-) 2344 | 0.034889 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9769
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197302
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032742
|
|||
|
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= 0.221510
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.117681 3.202260
|
|||
|
2 0.221512 6.027651
|
|||
|
|
|||
|
Converged root to diff. -0.000002 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 2 -7.381050369961967
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.2023 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3558 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0116 % / 1.6326 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.7343
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 25 | | -0.582570 |
|
|||
|
| 3 1 | 2 2 | 26 | | 0.667374 |
|
|||
|
| 3 1 | 3 2 | 27 | | 0.238251 |
|
|||
|
| 3 1 | 4 2 | 28 | | -0.341590 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.033354 |
|
|||
|
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.029847 |
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 46 | (-) 2162 | -0.027058 |
|
|||
|
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.031479 |
|
|||
|
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.033356 |
|
|||
|
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.030425 |
|
|||
|
| 3 1 1 1 | 18 3 2 2 | 42 47 | (-) 2250 | 0.026050 |
|
|||
|
| 3 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.030040 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9826
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198349
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025645
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.0277 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.3136 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0082 % / 2.6782 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.0187
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 25 | | 0.782124 |
|
|||
|
| 3 1 | 2 2 | 26 | | 0.471627 |
|
|||
|
| 3 1 | 4 2 | 28 | | -0.332060 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.055919 |
|
|||
|
| 3 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | 0.036554 |
|
|||
|
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.044849 |
|
|||
|
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.047528 |
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 46 | (-) 2162 | 0.048802 |
|
|||
|
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.038924 |
|
|||
|
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.054830 |
|
|||
|
| 3 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | 0.036473 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9805
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197295
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032780
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.117681
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.117684 3.202335
|
|||
|
|
|||
|
Converged root to diff. -0.000003 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 1 -7.484878812364472
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.2023 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3558 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0116 % / 1.6326 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.7343
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 25 | | -0.582570 |
|
|||
|
| 3 1 | 2 2 | 26 | | 0.667374 |
|
|||
|
| 3 1 | 3 2 | 27 | | 0.238251 |
|
|||
|
| 3 1 | 4 2 | 28 | | -0.341590 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.033354 |
|
|||
|
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.029847 |
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 46 | (-) 2162 | -0.027058 |
|
|||
|
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.031479 |
|
|||
|
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.033356 |
|
|||
|
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.030425 |
|
|||
|
| 3 1 1 1 | 18 3 2 2 | 42 47 | (-) 2250 | 0.026050 |
|
|||
|
| 3 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.030040 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9826
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198349
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025645
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 4262
|
|||
|
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= 0.535351
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2743804538 7.4662719485
|
|||
|
2 0.4401095250 11.9759893787
|
|||
|
3 0.5328851906 14.5005436603
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -7.328182025180489
|
|||
|
@@ 4 2 -7.162452954018779
|
|||
|
@@ 4 3 -7.069677288432626
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.4663 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 88.7134 %
|
|||
|
|
|||
|
Double Excitation Contribution : 11.2866 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.8036
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 12 | | 0.929088 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.124428 |
|
|||
|
| 4 1 1 1 | 2 3 1 2 | 2 47 | 3318 | -0.083457 |
|
|||
|
| 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | 0.094767 |
|
|||
|
| 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.107946 |
|
|||
|
| 4 1 1 1 | 6 3 1 2 | 6 47 | 3322 | -0.103073 |
|
|||
|
| 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | 0.082888 |
|
|||
|
| 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.115308 |
|
|||
|
| 4 1 1 1 | 1 3 2 2 | 12 47 | 3328 | -0.077168 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9711
|
|||
|
|
|||
|
Printed all single excitations greater than 0.188376
|
|||
|
|
|||
|
Printed all double excitations greater than 0.067191
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.9760 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 7.9822 %
|
|||
|
|
|||
|
Double Excitation Contribution : 92.0178 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2945
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 12 | | -0.095517 |
|
|||
|
| 4 1 | 2 2 | 13 | | 0.154910 |
|
|||
|
| 4 1 | 3 2 | 14 | | 0.203207 |
|
|||
|
| 4 1 | 4 2 | 15 | | -0.060516 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | 0.195059 |
|
|||
|
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | -0.287436 |
|
|||
|
| 3 2 1 1 | 4 1 2 2 | 28 25 | 1180 | 0.210574 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | -0.287436 |
|
|||
|
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | 0.398054 |
|
|||
|
| 3 2 1 1 | 4 2 2 2 | 28 26 | 1228 | -0.265669 |
|
|||
|
| 3 2 1 1 | 1 4 2 2 | 25 28 | 1321 | 0.210574 |
|
|||
|
| 3 2 1 1 | 2 4 2 2 | 26 28 | 1322 | -0.265669 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.8183
|
|||
|
|
|||
|
Printed all single excitations greater than 0.056505
|
|||
|
|
|||
|
Printed all double excitations greater than 0.191852
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.5005 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 78.3393 %
|
|||
|
|
|||
|
Double Excitation Contribution : 21.6607 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.9017
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 2 2 | 13 | | -0.799072 |
|
|||
|
| 4 1 | 3 2 | 14 | | -0.347954 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | 0.143036 |
|
|||
|
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | -0.144942 |
|
|||
|
| 3 2 1 1 | 4 1 2 2 | 28 25 | 1180 | 0.096960 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | -0.144942 |
|
|||
|
| 3 2 1 1 | 1 4 2 2 | 25 28 | 1321 | 0.096960 |
|
|||
|
| 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | 0.120776 |
|
|||
|
| 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | -0.096395 |
|
|||
|
| 4 1 1 1 | 6 7 1 2 | 6 51 | 3410 | 0.094991 |
|
|||
|
| 4 1 1 1 | 9 7 1 2 | 9 51 | 3413 | -0.093730 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9394
|
|||
|
|
|||
|
Printed all single excitations greater than 0.177019
|
|||
|
|
|||
|
Printed all double excitations greater than 0.093082
|
|||
|
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= 0.532885
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.274381 7.466284
|
|||
|
2 0.440116 11.976157
|
|||
|
3 0.532886 14.500577
|
|||
|
|
|||
|
Converged root to diff. -0.000001 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 3 -7.069676072293457
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.4663 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 88.7134 %
|
|||
|
|
|||
|
Double Excitation Contribution : 11.2866 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.8036
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 12 | | 0.929088 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.124428 |
|
|||
|
| 4 1 1 1 | 2 3 1 2 | 2 47 | 3318 | -0.083457 |
|
|||
|
| 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | 0.094767 |
|
|||
|
| 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.107946 |
|
|||
|
| 4 1 1 1 | 6 3 1 2 | 6 47 | 3322 | -0.103073 |
|
|||
|
| 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | 0.082888 |
|
|||
|
| 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.115308 |
|
|||
|
| 4 1 1 1 | 1 3 2 2 | 12 47 | 3328 | -0.077168 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9711
|
|||
|
|
|||
|
Printed all single excitations greater than 0.188376
|
|||
|
|
|||
|
Printed all double excitations greater than 0.067191
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.9762 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 7.9829 %
|
|||
|
|
|||
|
Double Excitation Contribution : 92.0171 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2945
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 12 | | -0.095518 |
|
|||
|
| 4 1 | 2 2 | 13 | | 0.154925 |
|
|||
|
| 4 1 | 3 2 | 14 | | 0.203214 |
|
|||
|
| 4 1 | 4 2 | 15 | | -0.060518 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | 0.195057 |
|
|||
|
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | -0.287434 |
|
|||
|
| 3 2 1 1 | 4 1 2 2 | 28 25 | 1180 | 0.210572 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | -0.287434 |
|
|||
|
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | 0.398053 |
|
|||
|
| 3 2 1 1 | 4 2 2 2 | 28 26 | 1228 | -0.265669 |
|
|||
|
| 3 2 1 1 | 1 4 2 2 | 25 28 | 1321 | 0.210572 |
|
|||
|
| 3 2 1 1 | 2 4 2 2 | 26 28 | 1322 | -0.265669 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.8183
|
|||
|
|
|||
|
Printed all single excitations greater than 0.056508
|
|||
|
|
|||
|
Printed all double excitations greater than 0.191851
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.5006 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 78.3385 %
|
|||
|
|
|||
|
Double Excitation Contribution : 21.6615 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.9017
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 2 2 | 13 | | -0.799069 |
|
|||
|
| 4 1 | 3 2 | 14 | | -0.347951 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | 0.143039 |
|
|||
|
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | -0.144947 |
|
|||
|
| 3 2 1 1 | 4 1 2 2 | 28 25 | 1180 | 0.096963 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | -0.144947 |
|
|||
|
| 3 2 1 1 | 1 4 2 2 | 25 28 | 1321 | 0.096963 |
|
|||
|
| 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | 0.120777 |
|
|||
|
| 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | -0.096395 |
|
|||
|
| 4 1 1 1 | 6 7 1 2 | 6 51 | 3410 | 0.094991 |
|
|||
|
| 4 1 1 1 | 9 7 1 2 | 9 51 | 3413 | -0.093730 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9394
|
|||
|
|
|||
|
Printed all single excitations greater than 0.177018
|
|||
|
|
|||
|
Printed all double excitations greater than 0.093084
|
|||
|
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= 0.440116
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.274397 7.466735
|
|||
|
2 0.440342 11.982316
|
|||
|
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= 0.440342
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.274397 7.466734
|
|||
|
2 0.440341 11.982301
|
|||
|
|
|||
|
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 2 -7.162220994877024
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.4667 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 88.7143 %
|
|||
|
|
|||
|
Double Excitation Contribution : 11.2857 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.8037
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 12 | | 0.929096 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.124437 |
|
|||
|
| 4 1 1 1 | 2 3 1 2 | 2 47 | 3318 | -0.083460 |
|
|||
|
| 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | 0.094775 |
|
|||
|
| 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.107950 |
|
|||
|
| 4 1 1 1 | 6 3 1 2 | 6 47 | 3322 | -0.103081 |
|
|||
|
| 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | 0.082890 |
|
|||
|
| 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.115312 |
|
|||
|
| 4 1 1 1 | 1 3 2 2 | 12 47 | 3328 | -0.077172 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9711
|
|||
|
|
|||
|
Printed all single excitations greater than 0.188377
|
|||
|
|
|||
|
Printed all double excitations greater than 0.067188
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.9823 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 8.0139 %
|
|||
|
|
|||
|
Double Excitation Contribution : 91.9861 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2952
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 12 | | -0.095554 |
|
|||
|
| 4 1 | 2 2 | 13 | | 0.155277 |
|
|||
|
| 4 1 | 3 2 | 14 | | 0.203658 |
|
|||
|
| 4 1 | 4 2 | 15 | | -0.060591 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | 0.194962 |
|
|||
|
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | -0.287317 |
|
|||
|
| 3 2 1 1 | 4 1 2 2 | 28 25 | 1180 | 0.210503 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | -0.287317 |
|
|||
|
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | 0.397934 |
|
|||
|
| 3 2 1 1 | 4 2 2 2 | 28 26 | 1228 | -0.265614 |
|
|||
|
| 3 2 1 1 | 1 4 2 2 | 25 28 | 1321 | 0.210503 |
|
|||
|
| 3 2 1 1 | 2 4 2 2 | 26 28 | 1322 | -0.265614 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.8183
|
|||
|
|
|||
|
Printed all single excitations greater than 0.056618
|
|||
|
|
|||
|
Printed all double excitations greater than 0.191819
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.274397
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.274426 7.467513
|
|||
|
|
|||
|
Converged root to diff. -0.000029 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 1 -7.328136424799728
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.4675 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 88.7300 %
|
|||
|
|
|||
|
Double Excitation Contribution : 11.2700 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.8059
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 12 | | 0.929179 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.124284 |
|
|||
|
| 4 1 1 1 | 2 3 1 2 | 2 47 | 3318 | -0.083385 |
|
|||
|
| 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | 0.094668 |
|
|||
|
| 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.107869 |
|
|||
|
| 4 1 1 1 | 6 3 1 2 | 6 47 | 3322 | -0.102998 |
|
|||
|
| 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | 0.082846 |
|
|||
|
| 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.115266 |
|
|||
|
| 4 1 1 1 | 1 3 2 2 | 12 47 | 3328 | -0.077148 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9711
|
|||
|
|
|||
|
Printed all single excitations greater than 0.188393
|
|||
|
|
|||
|
Printed all double excitations greater than 0.067142
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 8502
|
|||
|
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= 0.528636
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2748303768 7.4785149750
|
|||
|
2 0.4343398009 11.8189871995
|
|||
|
3 0.5277955074 14.3620463369
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -7.327732102222033
|
|||
|
@@ 4 2 -7.168222678115489
|
|||
|
@@ 4 3 -7.074766971570920
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.4785 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.2293 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0077 % / 2.7631 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.9238
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 12 | | 0.972622 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.065002 |
|
|||
|
| 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | 0.043282 |
|
|||
|
| 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | -0.049790 |
|
|||
|
| 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.055565 |
|
|||
|
| 4 1 1 1 | 6 3 1 2 | 6 47 | (-) 3322 | 0.054197 |
|
|||
|
| 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | -0.043258 |
|
|||
|
| 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.060435 |
|
|||
|
| 4 1 1 1 | 1 3 2 2 | 12 47 | (-) 3328 | 0.040280 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9837
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197210
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033291
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.8190 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0000 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0201 % / 99.9799 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0000
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 2 2 | 25 25 | (-) 1177 | -0.204841 |
|
|||
|
| 3 2 1 1 | 2 1 2 2 | 26 25 | (-) 1178 | 0.303221 |
|
|||
|
| 3 2 1 1 | 4 1 2 2 | 28 25 | (-) 1180 | -0.223029 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 25 26 | (-) 1225 | 0.303220 |
|
|||
|
| 3 2 1 1 | 2 2 2 2 | 26 26 | (-) 1226 | -0.423653 |
|
|||
|
| 3 2 1 1 | 3 2 2 2 | 27 26 | (-) 1227 | -0.200757 |
|
|||
|
| 3 2 1 1 | 4 2 2 2 | 28 26 | (-) 1228 | 0.285761 |
|
|||
|
| 3 2 1 1 | 2 3 2 2 | 26 27 | (-) 1274 | -0.200756 |
|
|||
|
| 3 2 1 1 | 1 4 2 2 | 25 28 | (-) 1321 | -0.223029 |
|
|||
|
| 3 2 1 1 | 2 4 2 2 | 26 28 | (-) 1322 | 0.285761 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.8653
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.001000
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.200000
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.3620 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.2729 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0094 % / 2.7177 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.9723
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 2 2 | 13 | | 0.837739 |
|
|||
|
| 4 1 | 3 2 | 14 | | 0.489243 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.052791 |
|
|||
|
| 4 1 1 1 | 2 7 1 2 | 2 51 | (-) 3406 | 0.034660 |
|
|||
|
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.039907 |
|
|||
|
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.045663 |
|
|||
|
| 4 1 1 1 | 6 7 1 2 | 6 51 | (-) 3410 | 0.042765 |
|
|||
|
| 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | -0.045908 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9761
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197254
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033028
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.527796
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.274830 7.478516
|
|||
|
2 0.434342 11.819050
|
|||
|
3 0.527796 14.362047
|
|||
|
|
|||
|
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 3 -7.074766940627311
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.4785 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.2293 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0077 % / 2.7631 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.9238
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 12 | | 0.972622 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.065002 |
|
|||
|
| 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | 0.043282 |
|
|||
|
| 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | -0.049790 |
|
|||
|
| 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.055565 |
|
|||
|
| 4 1 1 1 | 6 3 1 2 | 6 47 | (-) 3322 | 0.054197 |
|
|||
|
| 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | -0.043258 |
|
|||
|
| 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.060435 |
|
|||
|
| 4 1 1 1 | 1 3 2 2 | 12 47 | (-) 3328 | 0.040280 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9837
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197210
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033291
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.8190 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0000 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0201 % / 99.9799 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0000
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 2 2 | 25 25 | (-) 1177 | -0.204841 |
|
|||
|
| 3 2 1 1 | 2 1 2 2 | 26 25 | (-) 1178 | 0.303221 |
|
|||
|
| 3 2 1 1 | 4 1 2 2 | 28 25 | (-) 1180 | -0.223029 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 25 26 | (-) 1225 | 0.303220 |
|
|||
|
| 3 2 1 1 | 2 2 2 2 | 26 26 | (-) 1226 | -0.423653 |
|
|||
|
| 3 2 1 1 | 3 2 2 2 | 27 26 | (-) 1227 | -0.200757 |
|
|||
|
| 3 2 1 1 | 4 2 2 2 | 28 26 | (-) 1228 | 0.285761 |
|
|||
|
| 3 2 1 1 | 2 3 2 2 | 26 27 | (-) 1274 | -0.200756 |
|
|||
|
| 3 2 1 1 | 1 4 2 2 | 25 28 | (-) 1321 | -0.223029 |
|
|||
|
| 3 2 1 1 | 2 4 2 2 | 26 28 | (-) 1322 | 0.285761 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.8653
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.001000
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.200000
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.3620 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.2729 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0094 % / 2.7177 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.9723
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 2 2 | 13 | | 0.837739 |
|
|||
|
| 4 1 | 3 2 | 14 | | 0.489243 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.052791 |
|
|||
|
| 4 1 1 1 | 2 7 1 2 | 2 51 | (-) 3406 | 0.034660 |
|
|||
|
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.039907 |
|
|||
|
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.045663 |
|
|||
|
| 4 1 1 1 | 6 7 1 2 | 6 51 | (-) 3410 | 0.042765 |
|
|||
|
| 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | -0.045908 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9761
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197254
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033028
|
|||
|
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= 0.434342
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.274834 7.478614
|
|||
|
2 0.434593 11.825872
|
|||
|
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= 0.434593
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.274834 7.478614
|
|||
|
2 0.434592 11.825854
|
|||
|
|
|||
|
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 2 -7.167970332787101
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.4786 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.2293 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0077 % / 2.7631 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.9238
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 12 | | 0.972622 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.065002 |
|
|||
|
| 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | 0.043282 |
|
|||
|
| 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | -0.049790 |
|
|||
|
| 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.055565 |
|
|||
|
| 4 1 1 1 | 6 3 1 2 | 6 47 | (-) 3322 | 0.054197 |
|
|||
|
| 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | -0.043258 |
|
|||
|
| 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.060435 |
|
|||
|
| 4 1 1 1 | 1 3 2 2 | 12 47 | (-) 3328 | 0.040280 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9837
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197210
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033291
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.8259 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0000 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0201 % / 99.9799 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0000
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 2 2 | 25 25 | (-) 1177 | -0.204822 |
|
|||
|
| 3 2 1 1 | 2 1 2 2 | 26 25 | (-) 1178 | 0.303202 |
|
|||
|
| 3 2 1 1 | 4 1 2 2 | 28 25 | (-) 1180 | -0.223013 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 25 26 | (-) 1225 | 0.303202 |
|
|||
|
| 3 2 1 1 | 2 2 2 2 | 26 26 | (-) 1226 | -0.423649 |
|
|||
|
| 3 2 1 1 | 3 2 2 2 | 27 26 | (-) 1227 | -0.200774 |
|
|||
|
| 3 2 1 1 | 4 2 2 2 | 28 26 | (-) 1228 | 0.285756 |
|
|||
|
| 3 2 1 1 | 2 3 2 2 | 26 27 | (-) 1274 | -0.200774 |
|
|||
|
| 3 2 1 1 | 1 4 2 2 | 25 28 | (-) 1321 | -0.223013 |
|
|||
|
| 3 2 1 1 | 2 4 2 2 | 26 28 | (-) 1322 | 0.285756 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.8653
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.001000
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.200000
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.274834
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.274863 7.479389
|
|||
|
|
|||
|
Converged root to diff. -0.000028 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 1 -7.327699966524142
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.4794 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.2332 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0076 % / 2.7592 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.9281
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 12 | | 0.972642 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.064922 |
|
|||
|
| 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | 0.043240 |
|
|||
|
| 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | -0.049734 |
|
|||
|
| 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.055522 |
|
|||
|
| 4 1 1 1 | 6 3 1 2 | 6 47 | (-) 3322 | 0.054151 |
|
|||
|
| 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | -0.043232 |
|
|||
|
| 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.060409 |
|
|||
|
| 4 1 1 1 | 1 3 2 2 | 12 47 | (-) 3328 | 0.040266 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9837
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197214
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033267
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -7.5198627665
|
|||
|
Total MP2 energy: -7.5882698436
|
|||
|
Total CC2 energy: -7.5884596693
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1A1 | 1 | 0.0997975 | 2.71563 | 21903.009 | 96.89 |
|
|||
|
| ^1A1 | 2 | 0.2125221 | 5.78302 | 46643.202 | 95.14 |
|
|||
|
| ^1A1 | 3 | 0.2208667 | 6.01009 | 48474.634 | 95.61 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A1 | 1 | 0.0774159 | 2.10659 | 16990.835 | 99.55 |
|
|||
|
| ^3A1 | 2 | 0.1955530 | 5.32127 | 42918.926 | 99.18 |
|
|||
|
| ^3A1 | 3 | 0.2155995 | 5.86676 | 47318.624 | 98.76 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1 | 1 | 0.1515864 | 4.12488 | 33269.365 | 95.59 |
|
|||
|
| ^1B1 | 2 | 0.2348504 | 6.39060 | 51543.695 | 95.14 |
|
|||
|
| ^1B1 | 3 | 0.2891064 | 7.86699 | 63451.530 | 95.42 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1 | 1 | 0.1204422 | 3.27740 | 26433.999 | 99.54 |
|
|||
|
| ^3B1 | 2 | 0.2269296 | 6.17507 | 49805.292 | 98.78 |
|
|||
|
| ^3B1 | 3 | 0.2803121 | 7.62768 | 61521.400 | 99.06 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2 | 1 | 0.1515864 | 4.12488 | 33269.365 | 95.59 |
|
|||
|
| ^1B2 | 2 | 0.2348504 | 6.39060 | 51543.695 | 95.14 |
|
|||
|
| ^1B2 | 3 | 0.2891064 | 7.86699 | 63451.530 | 95.42 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2 | 1 | 0.1204422 | 3.27740 | 26433.999 | 99.54 |
|
|||
|
| ^3B2 | 2 | 0.2269296 | 6.17507 | 49805.292 | 98.78 |
|
|||
|
| ^3B2 | 3 | 0.2803121 | 7.62768 | 61521.400 | 99.06 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1A2 | 1 | 0.2827399 | 7.69374 | 62054.237 | 95.05 |
|
|||
|
| ^1A2 | 2 | 0.5358682 | 14.58172 | 117609.483 | 94.55 |
|
|||
|
| ^1A2 | 3 | 0.5626129 | 15.30948 | 123479.266 | 95.08 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A2 | 1 | 0.2837922 | 7.72238 | 62285.192 | 99.04 |
|
|||
|
| ^3A2 | 2 | 0.5361108 | 14.58832 | 117662.721 | 99.12 |
|
|||
|
| ^3A2 | 3 | 0.5617091 | 15.28488 | 123280.886 | 99.16 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1A1 -7.4886622167
|
|||
|
2 ^1A1 -7.3759376018
|
|||
|
3 ^1A1 -7.3675929857
|
|||
|
1 ^3A1 -7.5110437279
|
|||
|
2 ^3A1 -7.3929066509
|
|||
|
3 ^3A1 -7.3728601521
|
|||
|
1 ^1B1 -7.4368732887
|
|||
|
2 ^1B1 -7.3536093104
|
|||
|
3 ^1B1 -7.2993532248
|
|||
|
1 ^3B1 -7.4680175066
|
|||
|
2 ^3B1 -7.3615300588
|
|||
|
3 ^3B1 -7.3081475426
|
|||
|
1 ^1B2 -7.4368732887
|
|||
|
2 ^1B2 -7.3536093104
|
|||
|
3 ^1B2 -7.2993532248
|
|||
|
1 ^3B2 -7.4680175066
|
|||
|
2 ^3B2 -7.3615300588
|
|||
|
3 ^3B2 -7.3081475426
|
|||
|
1 ^1A2 -7.3057197609
|
|||
|
2 ^1A2 -7.0525914322
|
|||
|
3 ^1A2 -7.0258467315
|
|||
|
1 ^3A2 -7.3046674485
|
|||
|
2 ^3A2 -7.0523488615
|
|||
|
3 ^3A2 -7.0267506183
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -7.5198627665
|
|||
|
Total RSTAR energy: -7.5884596693
|
|||
|
Total CCSD energy: -7.6020778640
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1A1 | 1 | 0.0934170 | 2.54201 | 20502.654 | 91.29 |
|
|||
|
| ^1A1 | 2 | 0.2063792 | 5.61586 | 45294.996 | 89.74 |
|
|||
|
| ^1A1 | 3 | 0.2157108 | 5.86979 | 47343.037 | 90.92 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A1 | 1 | 0.0774209 | 2.10673 | 16991.923 | 98.94 |
|
|||
|
| ^3A1 | 2 | 0.1914539 | 5.20973 | 42019.270 | 97.88 |
|
|||
|
| ^3A1 | 3 | 0.2110008 | 5.74162 | 46309.326 | 97.40 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1 | 1 | 0.1435009 | 3.90486 | 31494.817 | 89.39 |
|
|||
|
| ^1B1 | 2 | 0.2297774 | 6.25256 | 50430.320 | 90.06 |
|
|||
|
| ^1B1 | 3 | 0.2806357 | 7.63649 | 61592.427 | 89.31 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1 | 1 | 0.1181370 | 3.21467 | 25928.084 | 98.45 |
|
|||
|
| ^3B1 | 2 | 0.2223754 | 6.05114 | 48805.753 | 97.44 |
|
|||
|
| ^3B1 | 3 | 0.2731219 | 7.43203 | 59943.338 | 97.46 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2 | 1 | 0.1435009 | 3.90486 | 31494.817 | 89.39 |
|
|||
|
| ^1B2 | 2 | 0.2297774 | 6.25256 | 50430.320 | 90.06 |
|
|||
|
| ^1B2 | 3 | 0.2806357 | 7.63649 | 61592.427 | 89.31 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2 | 1 | 0.1181370 | 3.21467 | 25928.084 | 98.45 |
|
|||
|
| ^3B2 | 2 | 0.2223754 | 6.05114 | 48805.753 | 97.44 |
|
|||
|
| ^3B2 | 3 | 0.2731219 | 7.43203 | 59943.338 | 97.46 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1A2 | 1 | 0.2754152 | 7.49443 | 60446.660 | 89.24 |
|
|||
|
| ^1A2 | 2 | 0.4525596 | 12.31477 | 99325.344 | 10.28 |
|
|||
|
| ^1A2 | 3 | 0.5353509 | 14.56764 | 117495.931 | 79.33 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A2 | 1 | 0.2757314 | 7.50303 | 60516.050 | 97.37 |
|
|||
|
| ^3A2 | 2 | 0.4482428 | 12.19731 | 98377.912 | 0.00 |
|
|||
|
| ^3A2 | 3 | 0.5286362 | 14.38492 | 116022.234 | 97.45 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1A1 -7.5086608961
|
|||
|
2 ^1A1 -7.3956986754
|
|||
|
3 ^1A1 -7.3863671121
|
|||
|
1 ^3A1 -7.5246569651
|
|||
|
2 ^3A1 -7.4106239815
|
|||
|
3 ^3A1 -7.3910770476
|
|||
|
1 ^1B1 -7.4585769195
|
|||
|
2 ^1B1 -7.3723004192
|
|||
|
3 ^1B1 -7.3214421162
|
|||
|
1 ^3B1 -7.4839408212
|
|||
|
2 ^3B1 -7.3797024905
|
|||
|
3 ^3B1 -7.3289559195
|
|||
|
1 ^1B2 -7.4585769195
|
|||
|
2 ^1B2 -7.3723004192
|
|||
|
3 ^1B2 -7.3214421162
|
|||
|
1 ^3B2 -7.4839408212
|
|||
|
2 ^3B2 -7.3797024905
|
|||
|
3 ^3B2 -7.3289559195
|
|||
|
1 ^1A2 -7.3266626154
|
|||
|
2 ^1A2 -7.1495182930
|
|||
|
3 ^1A2 -7.0667270080
|
|||
|
1 ^3A2 -7.3263464504
|
|||
|
2 ^3A2 -7.1538351111
|
|||
|
3 ^3A2 -7.0734416651
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -7.5198627665
|
|||
|
Total RSTAR energy: -7.6020778640
|
|||
|
Total CC3 energy: -7.6025624790
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1A1 | 1 | 0.0924621 | 2.51602 | 20293.082 | 90.75 |
|
|||
|
| ^1A1 | 2 | 0.2053401 | 5.58759 | 45066.948 | 89.27 |
|
|||
|
| ^1A1 | 3 | 0.2147735 | 5.84428 | 47137.324 | 90.53 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A1 | 1 | 0.0773093 | 2.10369 | 16967.420 | 98.89 |
|
|||
|
| ^3A1 | 2 | 0.1907389 | 5.19027 | 41862.340 | 97.76 |
|
|||
|
| ^3A1 | 3 | 0.2101443 | 5.71832 | 46121.337 | 97.27 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1 | 1 | 0.1424469 | 3.87618 | 31263.477 | 88.85 |
|
|||
|
| ^1B1 | 2 | 0.2288382 | 6.22700 | 50224.176 | 89.58 |
|
|||
|
| ^1B1 | 3 | 0.2796289 | 7.60909 | 61371.442 | 88.83 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1 | 1 | 0.1176837 | 3.20234 | 25828.579 | 98.36 |
|
|||
|
| ^3B1 | 2 | 0.2215121 | 6.02765 | 48616.288 | 97.31 |
|
|||
|
| ^3B1 | 3 | 0.2722738 | 7.40895 | 59757.184 | 97.32 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2 | 1 | 0.1424469 | 3.87618 | 31263.477 | 88.85 |
|
|||
|
| ^1B2 | 2 | 0.2288382 | 6.22700 | 50224.176 | 89.58 |
|
|||
|
| ^1B2 | 3 | 0.2796289 | 7.60909 | 61371.442 | 88.83 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2 | 1 | 0.1176837 | 3.20234 | 25828.579 | 98.36 |
|
|||
|
| ^3B2 | 2 | 0.2215121 | 6.02765 | 48616.288 | 97.31 |
|
|||
|
| ^3B2 | 3 | 0.2722738 | 7.40895 | 59757.184 | 97.32 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1A2 | 1 | 0.2744261 | 7.46751 | 60229.557 | 88.73 |
|
|||
|
| ^1A2 | 2 | 0.4403415 | 11.98230 | 96643.784 | 8.01 |
|
|||
|
| ^1A2 | 3 | 0.5328864 | 14.50058 | 116955.047 | 78.34 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A2 | 1 | 0.2748625 | 7.47939 | 60325.348 | 97.23 |
|
|||
|
| ^3A2 | 2 | 0.4345921 | 11.82585 | 95381.950 | 0.00 |
|
|||
|
| ^3A2 | 3 | 0.5277955 | 14.36205 | 115837.730 | 97.27 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1A1 -7.5101003935
|
|||
|
2 ^1A1 -7.3972223540
|
|||
|
3 ^1A1 -7.3877890254
|
|||
|
1 ^3A1 -7.5252532230
|
|||
|
2 ^3A1 -7.4118236232
|
|||
|
3 ^3A1 -7.3924182041
|
|||
|
1 ^1B1 -7.4601155948
|
|||
|
2 ^1B1 -7.3737242918
|
|||
|
3 ^1B1 -7.3229336118
|
|||
|
1 ^3B1 -7.4848788124
|
|||
|
2 ^3B1 -7.3810503700
|
|||
|
3 ^3B1 -7.3302887134
|
|||
|
1 ^1B2 -7.4601155948
|
|||
|
2 ^1B2 -7.3737242918
|
|||
|
3 ^1B2 -7.3229336118
|
|||
|
1 ^3B2 -7.4848788124
|
|||
|
2 ^3B2 -7.3810503700
|
|||
|
3 ^3B2 -7.3302887134
|
|||
|
1 ^1A2 -7.3281364248
|
|||
|
2 ^1A2 -7.1622209949
|
|||
|
3 ^1A2 -7.0696760723
|
|||
|
1 ^3A2 -7.3276999665
|
|||
|
2 ^3A2 -7.1679703328
|
|||
|
3 ^3A2 -7.0747669406
|
|||
|
|
|||
|
1 a.u. = 27.21138 eV.
|
|||
|
1 a.u. = 219474.62934 cm-1.
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* END OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
CPU and wall time for CC : 3584.760 910.051
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Sat Jan 18 07:36:28 2020
|
|||
|
Host name : nazare095.cluster
|
|||
|
|
|||
|
|
|||
|
.-------------------------------------.
|
|||
|
| End of Coupled Cluster Section (CC) |
|
|||
|
`-------------------------------------'
|
|||
|
|
|||
|
Total CPU time used in DALTON: 59 minutes 49 seconds
|
|||
|
Total wall time used in DALTON: 15 minutes 11 seconds
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Sat Jan 18 07:36:28 2020
|
|||
|
Host name : nazare095.cluster
|