9903 lines
455 KiB
Plaintext
9903 lines
455 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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|
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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)
|
|||
|
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
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|||
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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)
|
|||
|
Martin J. Packer, University of Sheffield, UK (SOPPA)
|
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|
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
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|||
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Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
|
|||
|
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)
|
|||
|
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)
|
|||
|
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)
|
|||
|
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
|
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|
David P. Tew, University of Bristol, England (CCSD(R12))
|
|||
|
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
|
|||
|
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
|
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|
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
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|
--------------------------------------------------------------------------------
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|
Date and time (Linux) : Wed Jan 22 20:18:24 2020
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|
Host name : nazare049.cluster
|
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|
|
|||
|
* Work memory size : 1280000000 = 9.537 gigabytes.
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|
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|
* Directories for basis set searches:
|
|||
|
1) /home/CEISAM/jacquemin-d/TITOU/CO/QZ
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2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
|
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|
|||
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|
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|
Compilation information
|
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|
-----------------------
|
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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
|
|||
|
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
|||
|
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
|||
|
| ibraries_2018.3.222/linux/bin/intel64/icpc
|
|||
|
C++ compiler version | icpc (ICC) 18.0.3 20180410
|
|||
|
Static linking | ON
|
|||
|
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
|
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Git branch | master
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Configuration time | 2018-07-26 15:11:23.544354
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|
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|
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Content of the .dal input file
|
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|
----------------------------------
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|
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**DALTON INPUT
|
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|
.RUN WAVE FUNCTIONS
|
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**INTEGRALS
|
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.DIPLEN
|
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.DEROVL
|
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.DERHAM
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**WAVE FUNCTIONS
|
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.CC
|
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*CC INP
|
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.CC2
|
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.CCSD
|
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.CC3
|
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*CCEXCI
|
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.NCCEXCI
|
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3 3 3 3
|
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3 3 3 3
|
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**END OF DALTON INPUT
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|
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Content of the .mol file
|
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|
----------------------------
|
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|
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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=6.0 Atoms=1
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C 0.0000000 0.0000000000 0.000
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|
Charge=8.0 Atoms=1
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O 0.00000000 0.0000000000 1.700
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|
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|
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*******************************************************************
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*********** Output from DALTON general input processing ***********
|
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*******************************************************************
|
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|
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--------------------------------------------------------------------------------
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Overall default print level: 0
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Print level for DALTON.STAT: 1
|
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|
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HERMIT 1- and 2-electron integral sections will be executed
|
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|
"Old" integral transformation used (limited to max 255 basis functions)
|
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|
Wave function sections will be executed (SIRIUS module)
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--------------------------------------------------------------------------------
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|
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|
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|
****************************************************************************
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*************** Output of molecule and basis set information ***************
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****************************************************************************
|
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|
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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: 6.00000
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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 = 6 :
|
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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: 8.00000
|
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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 = 8 :
|
|||
|
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
|
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|
|
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|
|
|||
|
SYMADD: Requested addition of symmetry
|
|||
|
--------------------------------------
|
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|
|
|||
|
Symmetry test threshold: 5.00E-06
|
|||
|
|
|||
|
@ The molecule is centered at center of mass and rotated
|
|||
|
@ so principal axes of inertia are along coordinate axes.
|
|||
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|
|||
|
Symmetry class found: C(oo,v)
|
|||
|
|
|||
|
Symmetry Independent Centres
|
|||
|
----------------------------
|
|||
|
8 : 0.00000000 0.00000000 0.72870377 Isotope 1
|
|||
|
6 : 0.00000000 0.00000000 -0.97129623 Isotope 1
|
|||
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|
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|
The following elements were found: X Y
|
|||
|
|
|||
|
|
|||
|
SYMGRP: Point group information
|
|||
|
-------------------------------
|
|||
|
|
|||
|
@ Full point group is: C(oo,v)
|
|||
|
@ Represented as: C2v
|
|||
|
|
|||
|
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
|
|||
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|
|||
|
* The point group was generated by:
|
|||
|
|
|||
|
Reflection in the yz-plane
|
|||
|
Reflection in the xz-plane
|
|||
|
|
|||
|
* 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
|
|||
|
|
|||
|
* 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
|
|||
|
|
|||
|
|
|||
|
Isotopic Masses
|
|||
|
---------------
|
|||
|
|
|||
|
C 12.000000
|
|||
|
O 15.994915
|
|||
|
|
|||
|
Total mass: 27.994915 amu
|
|||
|
Natural abundance: 98.663 %
|
|||
|
|
|||
|
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
|
|||
|
----------------------------------------------------------------------
|
|||
|
C 1 6.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
|
|||
|
O 1 8.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
|
|||
|
----------------------------------------------------------------------
|
|||
|
total: 2 14.0000 166 140
|
|||
|
----------------------------------------------------------------------
|
|||
|
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
|
|||
|
C : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.9712962336
|
|||
|
O : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.7287037664
|
|||
|
|
|||
|
|
|||
|
Symmetry Coordinates
|
|||
|
--------------------
|
|||
|
|
|||
|
Number of coordinates in each symmetry: 2 2 2 0
|
|||
|
|
|||
|
Symmetry A1 ( 1)
|
|||
|
|
|||
|
1 C z 3
|
|||
|
2 O z 6
|
|||
|
|
|||
|
Symmetry B1 ( 2)
|
|||
|
|
|||
|
3 C x 1
|
|||
|
4 O x 4
|
|||
|
|
|||
|
Symmetry B2 ( 3)
|
|||
|
|
|||
|
5 C y 2
|
|||
|
6 O y 5
|
|||
|
|
|||
|
|
|||
|
Interatomic separations (in Angstrom):
|
|||
|
--------------------------------------
|
|||
|
|
|||
|
C O
|
|||
|
------ ------
|
|||
|
C : 0.000000
|
|||
|
O : 0.899601 0.000000
|
|||
|
|
|||
|
|
|||
|
Max interatomic separation is 0.8996 Angstrom ( 1.7000 Bohr)
|
|||
|
between atoms 2 and 1, "O " and "C ".
|
|||
|
|
|||
|
Min YX interatomic separation is 0.8996 Angstrom ( 1.7000 Bohr)
|
|||
|
|
|||
|
@ WARNING: Number of short HX and YX bond lengths: 0 1
|
|||
|
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
|
|||
|
@ WARNING: but "Angstrom" was not specified in .mol file
|
|||
|
|
|||
|
|
|||
|
Bond distances (Angstrom):
|
|||
|
--------------------------
|
|||
|
|
|||
|
atom 1 atom 2 distance
|
|||
|
------ ------ --------
|
|||
|
bond distance: O C 0.899601
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Principal moments of inertia (u*A**2) and principal axes
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
IA 0.000000 0.000000 0.000000 1.000000
|
|||
|
IB 5.548609 0.000000 1.000000 0.000000
|
|||
|
IC 5.548609 1.000000 0.000000 0.000000
|
|||
|
|
|||
|
|
|||
|
Rotational constants
|
|||
|
--------------------
|
|||
|
|
|||
|
@ The molecule is linear.
|
|||
|
|
|||
|
B = 91082.11 MHz ( 3.038172 cm-1)
|
|||
|
|
|||
|
|
|||
|
@ Nuclear repulsion energy : 28.235294117647 Hartree
|
|||
|
|
|||
|
|
|||
|
Symmetry Orbitals
|
|||
|
-----------------
|
|||
|
|
|||
|
Number of orbitals in each symmetry: 60 32 32 16
|
|||
|
|
|||
|
|
|||
|
Symmetry A1 ( 1)
|
|||
|
|
|||
|
1 C s 1
|
|||
|
2 C s 2
|
|||
|
3 C s 3
|
|||
|
4 C s 4
|
|||
|
5 C s 5
|
|||
|
6 C pz 8
|
|||
|
7 C pz 11
|
|||
|
8 C pz 14
|
|||
|
9 C pz 17
|
|||
|
10 C dxx 18
|
|||
|
11 C dyy 21
|
|||
|
12 C dzz 23
|
|||
|
13 C dxx 24
|
|||
|
14 C dyy 27
|
|||
|
15 C dzz 29
|
|||
|
16 C dxx 30
|
|||
|
17 C dyy 33
|
|||
|
18 C dzz 35
|
|||
|
19 C fxxz 38
|
|||
|
20 C fyyz 43
|
|||
|
21 C fzzz 45
|
|||
|
22 C fxxz 48
|
|||
|
23 C fyyz 53
|
|||
|
24 C fzzz 55
|
|||
|
25 C g500 56
|
|||
|
26 C g500 59
|
|||
|
27 C g500 61
|
|||
|
28 C g500 66
|
|||
|
29 C g500 68
|
|||
|
30 C g500 70
|
|||
|
31 O s 71
|
|||
|
32 O s 72
|
|||
|
33 O s 73
|
|||
|
34 O s 74
|
|||
|
35 O s 75
|
|||
|
36 O pz 78
|
|||
|
37 O pz 81
|
|||
|
38 O pz 84
|
|||
|
39 O pz 87
|
|||
|
40 O dxx 88
|
|||
|
41 O dyy 91
|
|||
|
42 O dzz 93
|
|||
|
43 O dxx 94
|
|||
|
44 O dyy 97
|
|||
|
45 O dzz 99
|
|||
|
46 O dxx 100
|
|||
|
47 O dyy 103
|
|||
|
48 O dzz 105
|
|||
|
49 O fxxz 108
|
|||
|
50 O fyyz 113
|
|||
|
51 O fzzz 115
|
|||
|
52 O fxxz 118
|
|||
|
53 O fyyz 123
|
|||
|
54 O fzzz 125
|
|||
|
55 O g500 126
|
|||
|
56 O g500 129
|
|||
|
57 O g500 131
|
|||
|
58 O g500 136
|
|||
|
59 O g500 138
|
|||
|
60 O g500 140
|
|||
|
|
|||
|
|
|||
|
Symmetry B1 ( 2)
|
|||
|
|
|||
|
61 C px 6
|
|||
|
62 C px 9
|
|||
|
63 C px 12
|
|||
|
64 C px 15
|
|||
|
65 C dxz 20
|
|||
|
66 C dxz 26
|
|||
|
67 C dxz 32
|
|||
|
68 C fxxx 36
|
|||
|
69 C fxyy 39
|
|||
|
70 C fxzz 41
|
|||
|
71 C fxxx 46
|
|||
|
72 C fxyy 49
|
|||
|
73 C fxzz 51
|
|||
|
74 C g500 58
|
|||
|
75 C g500 63
|
|||
|
76 C g500 65
|
|||
|
77 O px 76
|
|||
|
78 O px 79
|
|||
|
79 O px 82
|
|||
|
80 O px 85
|
|||
|
81 O dxz 90
|
|||
|
82 O dxz 96
|
|||
|
83 O dxz 102
|
|||
|
84 O fxxx 106
|
|||
|
85 O fxyy 109
|
|||
|
86 O fxzz 111
|
|||
|
87 O fxxx 116
|
|||
|
88 O fxyy 119
|
|||
|
89 O fxzz 121
|
|||
|
90 O g500 128
|
|||
|
91 O g500 133
|
|||
|
92 O g500 135
|
|||
|
|
|||
|
|
|||
|
Symmetry B2 ( 3)
|
|||
|
|
|||
|
93 C py 7
|
|||
|
94 C py 10
|
|||
|
95 C py 13
|
|||
|
96 C py 16
|
|||
|
97 C dyz 22
|
|||
|
98 C dyz 28
|
|||
|
99 C dyz 34
|
|||
|
100 C fxxy 37
|
|||
|
101 C fyyy 42
|
|||
|
102 C fyzz 44
|
|||
|
103 C fxxy 47
|
|||
|
104 C fyyy 52
|
|||
|
105 C fyzz 54
|
|||
|
106 C g500 60
|
|||
|
107 C g500 67
|
|||
|
108 C g500 69
|
|||
|
109 O py 77
|
|||
|
110 O py 80
|
|||
|
111 O py 83
|
|||
|
112 O py 86
|
|||
|
113 O dyz 92
|
|||
|
114 O dyz 98
|
|||
|
115 O dyz 104
|
|||
|
116 O fxxy 107
|
|||
|
117 O fyyy 112
|
|||
|
118 O fyzz 114
|
|||
|
119 O fxxy 117
|
|||
|
120 O fyyy 122
|
|||
|
121 O fyzz 124
|
|||
|
122 O g500 130
|
|||
|
123 O g500 137
|
|||
|
124 O g500 139
|
|||
|
|
|||
|
|
|||
|
Symmetry A2 ( 4)
|
|||
|
|
|||
|
125 C dxy 19
|
|||
|
126 C dxy 25
|
|||
|
127 C dxy 31
|
|||
|
128 C fxyz 40
|
|||
|
129 C fxyz 50
|
|||
|
130 C g500 57
|
|||
|
131 C g500 62
|
|||
|
132 C g500 64
|
|||
|
133 O dxy 89
|
|||
|
134 O dxy 95
|
|||
|
135 O dxy 101
|
|||
|
136 O fxyz 110
|
|||
|
137 O fxyz 120
|
|||
|
138 O g500 127
|
|||
|
139 O g500 132
|
|||
|
140 O g500 134
|
|||
|
|
|||
|
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 0.00185273 0.00470917 0.01570809
|
|||
|
|
|||
|
|
|||
|
Time used in DERHAM is 0.12 seconds
|
|||
|
|
|||
|
Threshold for neglecting two-electron integrals: 1.00D-12
|
|||
|
HERMIT - Number of two-electron integrals written: 11673137 ( 24.0% )
|
|||
|
HERMIT - Megabytes written: 133.668
|
|||
|
|
|||
|
Time used in TWOINT is 4.33 seconds
|
|||
|
Total CPU time used in HERMIT: 4.65 seconds
|
|||
|
Total wall time used in HERMIT: 1.18 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: 6 2 2 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
|
|||
|
-20.692551 -11.371830 -1.669350 -0.785634 -0.405663
|
|||
|
-0.079872
|
|||
|
|
|||
|
Huckel EWMO eigenvalues for symmetry : 2
|
|||
|
-0.769999 -0.253101
|
|||
|
|
|||
|
Huckel EWMO eigenvalues for symmetry : 3
|
|||
|
-0.769999 -0.253101
|
|||
|
|
|||
|
**********************************************************************
|
|||
|
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
|||
|
**********************************************************************
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Jan 22 20:18:25 2020
|
|||
|
Host name : nazare049.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 14
|
|||
|
@ Number of electrons in active shells 0
|
|||
|
@ Total charge of the molecule 0
|
|||
|
|
|||
|
@ Spin multiplicity and 2 M_S 1 0
|
|||
|
@ Total number of symmetries 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 140 | 60 32 32 16
|
|||
|
@ Number of basis functions 140 | 60 32 32 16
|
|||
|
|
|||
|
** Automatic occupation of RHF orbitals **
|
|||
|
|
|||
|
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
|||
|
-- Initial occupation of symmetries is :
|
|||
|
@ Occupied SCF orbitals 7 | 5 1 1 0
|
|||
|
|
|||
|
Maximum number of Fock iterations 0
|
|||
|
Maximum number of DIIS iterations 60
|
|||
|
Maximum number of QC-SCF iterations 60
|
|||
|
Threshold for SCF convergence 1.00D-06
|
|||
|
|
|||
|
|
|||
|
Changes of defaults for CC:
|
|||
|
---------------------------
|
|||
|
|
|||
|
|
|||
|
-Iterative triple excitations included
|
|||
|
-Excitation energies calculated
|
|||
|
|
|||
|
|
|||
|
|
|||
|
***********************************************
|
|||
|
***** DIIS acceleration of SCF iterations *****
|
|||
|
***********************************************
|
|||
|
|
|||
|
C1-DIIS algorithm; max error vectors = 8
|
|||
|
|
|||
|
Automatic occupation of symmetries with 14 electrons.
|
|||
|
|
|||
|
Iter Total energy Error norm Delta(E) SCF occupation
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
|
|||
|
Calculating AOSUPINT
|
|||
|
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
|||
|
Threshold for discarding integrals : 1.00D-12 )
|
|||
|
CPU time used in FORMSUP is 1.17 seconds
|
|||
|
WALL time used in FORMSUP is 0.59 seconds
|
|||
|
@ 1 -112.082742686 3.91D+00 -1.12D+02 5 1 1 0
|
|||
|
Virial theorem: -V/T = 1.996755
|
|||
|
@ MULPOP C -0.04; O 0.04;
|
|||
|
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 2 -112.573904026 1.02D+00 -4.91D-01 5 1 1 0
|
|||
|
Virial theorem: -V/T = 1.971105
|
|||
|
@ MULPOP C 0.04; O -0.04;
|
|||
|
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 3 -112.604989610 2.08D-01 -3.11D-02 5 1 1 0
|
|||
|
Virial theorem: -V/T = 1.982990
|
|||
|
@ MULPOP C -0.10; O 0.10;
|
|||
|
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 4 -112.607665363 9.24D-02 -2.68D-03 5 1 1 0
|
|||
|
Virial theorem: -V/T = 1.981457
|
|||
|
@ MULPOP C -0.09; O 0.09;
|
|||
|
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 5 -112.608071548 1.82D-02 -4.06D-04 5 1 1 0
|
|||
|
Virial theorem: -V/T = 1.982188
|
|||
|
@ MULPOP C -0.13; O 0.13;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 6 -112.608097797 2.20D-03 -2.62D-05 5 1 1 0
|
|||
|
Virial theorem: -V/T = 1.982133
|
|||
|
@ MULPOP C -0.13; O 0.13;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 7 -112.608098404 2.52D-04 -6.07D-07 5 1 1 0
|
|||
|
Virial theorem: -V/T = 1.982143
|
|||
|
@ MULPOP C -0.13; O 0.13;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 8 -112.608098412 4.42D-05 -8.22D-09 5 1 1 0
|
|||
|
Virial theorem: -V/T = 1.982143
|
|||
|
@ MULPOP C -0.13; O 0.13;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 9 -112.608098413 6.72D-06 -2.50D-10 5 1 1 0
|
|||
|
Virial theorem: -V/T = 1.982143
|
|||
|
@ MULPOP C -0.13; O 0.13;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 10 -112.608098413 1.05D-06 -3.95D-12 5 1 1 0
|
|||
|
Virial theorem: -V/T = 1.982143
|
|||
|
@ MULPOP C -0.13; O 0.13;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 11 -112.608098413 3.39D-07 -5.68D-14 5 1 1 0
|
|||
|
|
|||
|
@ *** DIIS converged in 11 iterations !
|
|||
|
@ Converged SCF energy, gradient: -112.608098412526 3.39D-07
|
|||
|
- total time used in SIRFCK : 0.00 seconds
|
|||
|
|
|||
|
|
|||
|
*** SCF orbital energy analysis ***
|
|||
|
|
|||
|
Only the 20 lowest virtual orbital energies printed in each symmetry.
|
|||
|
|
|||
|
Number of electrons : 14
|
|||
|
Orbital occupations : 5 1 1 0
|
|||
|
|
|||
|
Sym Hartree-Fock orbital energies
|
|||
|
|
|||
|
1 A1 -20.64458287 -11.25891741 -1.68008053 -0.82208142 -0.51970853
|
|||
|
0.19599165 0.23603889 0.39708942 0.56855064 0.71391948
|
|||
|
0.76129089 0.85015283 1.15075765 1.33915891 1.46412986
|
|||
|
1.75540400 1.81205239 1.92128613 2.13511916 2.20449777
|
|||
|
2.40929180 2.55550332 3.52652721 3.79164855 3.83853920
|
|||
|
|
|||
|
2 B1 -0.76207655 0.18205878 0.33325726 0.57754458 0.82468780
|
|||
|
0.98390210 1.60433020 1.88386356 2.00030229 2.22752944
|
|||
|
2.31973088 3.05548686 3.51146590 3.99515157 4.27010607
|
|||
|
5.12840832 5.19735659 5.49464703 6.21267099 6.41467525
|
|||
|
6.69095163
|
|||
|
|
|||
|
3 B2 -0.76207655 0.18205878 0.33325726 0.57754458 0.82468780
|
|||
|
0.98390210 1.60433020 1.88386356 2.00030229 2.22752944
|
|||
|
2.31973088 3.05548686 3.51146590 3.99515157 4.27010607
|
|||
|
5.12840832 5.19735659 5.49464703 6.21267099 6.41467525
|
|||
|
6.69095163
|
|||
|
|
|||
|
4 A2 0.56855064 1.33915891 1.75540400 2.20449777 3.79164855
|
|||
|
4.05661358 4.27300059 5.08212408 5.96894842 7.06016705
|
|||
|
7.49293877 9.29354950 11.17586881 11.88140128 12.63867161
|
|||
|
22.03814433
|
|||
|
|
|||
|
E(LUMO) : 0.18205878 au (symmetry 2)
|
|||
|
- E(HOMO) : -0.51970853 au (symmetry 1)
|
|||
|
------------------------------------------
|
|||
|
gap : 0.70176731 au
|
|||
|
|
|||
|
--- Writing SIRIFC interface file
|
|||
|
|
|||
|
CPU and wall time for SCF : 2.502 0.926
|
|||
|
|
|||
|
|
|||
|
.-----------------------------------.
|
|||
|
| --- Final results from SIRIUS --- |
|
|||
|
`-----------------------------------'
|
|||
|
|
|||
|
|
|||
|
@ Spin multiplicity: 1
|
|||
|
@ Spatial symmetry: 1 ( irrep A1 in C2v )
|
|||
|
@ Total charge of molecule: 0
|
|||
|
|
|||
|
@ Final HF energy: -112.608098412526
|
|||
|
@ Nuclear repulsion: 28.235294117647
|
|||
|
@ Electronic energy: -140.843392530173
|
|||
|
|
|||
|
@ Final gradient norm: 0.000000339176
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Jan 22 20:18:26 2020
|
|||
|
Host name : nazare049.cluster
|
|||
|
|
|||
|
|
|||
|
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
|||
|
|
|||
|
File label for MO orbitals: 22Jan20 FOCKDIIS
|
|||
|
|
|||
|
(Only coefficients > 0.0100 are printed.)
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 1 (A1 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 C :s 0.0004 1.0034 -0.0218 -0.0057 -0.0031 0.0037 -0.0026
|
|||
|
2 C :s 0.0012 0.0245 0.5875 0.4337 0.6021 -0.1299 0.2895
|
|||
|
3 C :s -0.0015 0.0003 -0.0117 0.0002 -0.0359 -0.7109 1.4789
|
|||
|
4 C :s -0.0026 -0.0123 -0.1769 -0.0327 0.1236 3.1147 4.2886
|
|||
|
5 C :s -0.0004 -0.0082 -0.1466 -0.1467 0.2720 5.5249 -3.6819
|
|||
|
6 C :pz 0.0009 0.0215 0.5388 0.3672 -0.7299 0.0931 -0.2252
|
|||
|
7 C :pz -0.0019 -0.0130 -0.0364 -0.0066 0.0033 -0.1124 -0.2179
|
|||
|
8 C :pz 0.0017 -0.0021 -0.2028 -0.1067 0.1898 2.9418 3.7422
|
|||
|
9 C :pz -0.0002 -0.0053 -0.1295 -0.1060 0.1028 1.8879 2.0435
|
|||
|
10 C :dxx -0.0001 -0.0019 -0.0065 -0.0038 0.0060 0.0140 -0.0322
|
|||
|
11 C :dyy -0.0001 -0.0019 -0.0065 -0.0038 0.0060 0.0140 -0.0322
|
|||
|
12 C :dzz 0.0003 0.0005 0.0189 0.0131 -0.0069 0.0339 -0.0247
|
|||
|
13 C :dxx 0.0002 0.0011 -0.0043 -0.0036 -0.0026 -0.1848 0.3128
|
|||
|
14 C :dyy 0.0002 0.0011 -0.0043 -0.0036 -0.0026 -0.1848 0.3128
|
|||
|
15 C :dzz -0.0016 -0.0059 -0.0148 -0.0080 -0.0007 -0.1318 0.5731
|
|||
|
16 C :dxx 0.0002 0.0004 -0.0062 -0.0026 0.0003 -0.4452 1.1202
|
|||
|
17 C :dyy 0.0002 0.0004 -0.0062 -0.0026 0.0003 -0.4452 1.1202
|
|||
|
18 C :dzz 0.0003 0.0009 0.0039 0.0058 -0.0042 0.0876 1.9156
|
|||
|
21 C :fzzz 0.0000 0.0003 0.0036 0.0018 -0.0014 -0.0061 0.0189
|
|||
|
22 C :fxxz -0.0005 -0.0012 0.0012 0.0011 -0.0083 -0.1693 -0.1941
|
|||
|
23 C :fyyz -0.0005 -0.0012 0.0012 0.0011 -0.0083 -0.1693 -0.1941
|
|||
|
24 C :fzzz -0.0004 -0.0015 0.0035 0.0029 -0.0072 -0.1073 -0.0833
|
|||
|
26 C :g500 -0.0000 -0.0005 -0.0011 -0.0005 0.0014 0.0044 -0.0194
|
|||
|
27 C :g500 0.0001 -0.0000 0.0021 0.0015 0.0002 0.0125 -0.0288
|
|||
|
29 C :g500 0.0001 -0.0000 0.0021 0.0015 0.0002 0.0125 -0.0288
|
|||
|
30 C :g500 0.0001 0.0004 0.0034 0.0024 -0.0011 0.0124 -0.0070
|
|||
|
31 O :s 1.0021 -0.0011 -0.0120 0.0023 -0.0013 -0.0386 -0.0213
|
|||
|
32 O :s 0.0115 0.0078 0.8325 -0.4174 -0.1675 -0.3468 -0.1723
|
|||
|
33 O :s 0.0004 -0.0023 -0.0032 -0.0074 0.0094 0.4825 0.1101
|
|||
|
34 O :s -0.0001 0.0079 -0.1083 -0.1191 0.0258 -0.3922 -0.7769
|
|||
|
35 O :s -0.0056 -0.0062 -0.1496 -0.1218 -0.1170 -8.3015 -8.2337
|
|||
|
36 O :pz -0.0089 -0.0067 -0.3688 -0.8724 0.2170 -0.1317 -0.0000
|
|||
|
37 O :pz 0.0048 0.0015 0.0034 -0.0099 0.0091 -0.1544 -0.1529
|
|||
|
38 O :pz -0.0014 -0.0007 0.1428 0.2044 -0.0873 1.2478 1.6467
|
|||
|
39 O :pz 0.0023 0.0022 0.0798 0.0838 0.0006 1.2537 1.7849
|
|||
|
40 O :dxx -0.0008 -0.0002 0.0001 -0.0030 0.0009 0.0155 0.0070
|
|||
|
41 O :dyy -0.0008 -0.0002 0.0001 -0.0030 0.0009 0.0155 0.0070
|
|||
|
43 O :dxx 0.0000 -0.0007 -0.0048 -0.0052 0.0034 0.0295 0.0138
|
|||
|
44 O :dyy 0.0000 -0.0007 -0.0048 -0.0052 0.0034 0.0295 0.0138
|
|||
|
45 O :dzz 0.0010 0.0022 0.0081 0.0114 -0.0051 0.0553 -0.0496
|
|||
|
46 O :dxx 0.0003 -0.0001 0.0006 -0.0146 0.0110 0.4353 0.1795
|
|||
|
47 O :dyy 0.0003 -0.0001 0.0006 -0.0146 0.0110 0.4353 0.1795
|
|||
|
48 O :dzz 0.0009 0.0007 0.0041 -0.0158 0.0097 0.2918 0.1032
|
|||
|
52 O :fxxz 0.0004 -0.0002 -0.0065 -0.0118 0.0054 -0.0779 -0.1105
|
|||
|
53 O :fyyz 0.0004 -0.0002 -0.0065 -0.0118 0.0054 -0.0779 -0.1105
|
|||
|
54 O :fzzz 0.0003 -0.0004 -0.0079 -0.0126 0.0070 -0.0663 -0.1074
|
|||
|
56 O :g500 -0.0002 0.0000 0.0008 -0.0004 0.0000 0.0126 0.0048
|
|||
|
|
|||
|
Orbital 8 9 10 11 12 13 14
|
|||
|
1 C :s -0.0060 0.0000 -0.0065 0.0011 0.0248 0.0335 0.0000
|
|||
|
2 C :s -0.1097 0.0000 -0.0933 0.0808 0.6752 0.1634 0.0000
|
|||
|
3 C :s -1.1192 0.0000 1.5952 0.2591 -3.7828 0.3046 0.0000
|
|||
|
4 C :s -11.2316 0.0000 -3.9011 2.6528 -5.7212 22.8401 0.0000
|
|||
|
5 C :s 1.1089 -0.0000 -5.6774 1.8986 5.4931 1.2908 -0.0000
|
|||
|
6 C :pz -0.0352 0.0000 0.0897 0.1223 -0.4748 -0.5700 0.0000
|
|||
|
7 C :pz 0.8497 0.0000 -0.3813 -1.1172 1.1015 -3.7622 0.0000
|
|||
|
8 C :pz -12.0560 0.0000 -1.1566 3.1311 -10.5030 32.6179 0.0000
|
|||
|
9 C :pz 0.2734 -0.0000 -2.6337 0.8879 -1.4146 1.1393 -0.0000
|
|||
|
10 C :dxx -0.0069 -0.2026 0.0181 0.0214 0.0677 0.0390 -0.0884
|
|||
|
11 C :dyy -0.0069 0.2026 0.0181 0.0214 0.0677 0.0390 0.0884
|
|||
|
12 C :dzz 0.0005 -0.0000 -0.0962 -0.0267 0.0900 -0.0693 -0.0000
|
|||
|
13 C :dxx 0.0684 1.0470 0.1599 -0.0478 -0.7103 -0.3514 0.5083
|
|||
|
14 C :dyy 0.0684 -1.0470 0.1599 -0.0478 -0.7103 -0.3514 -0.5083
|
|||
|
15 C :dzz -0.7742 0.0000 0.3163 -0.1327 -1.5834 1.6083 0.0000
|
|||
|
16 C :dxx -0.8707 -0.6519 1.0752 1.0540 -2.4640 0.9444 -0.4230
|
|||
|
17 C :dyy -0.8707 0.6519 1.0752 1.0540 -2.4640 0.9444 0.4230
|
|||
|
18 C :dzz -2.1222 0.0000 -0.8521 -0.2877 -4.2966 4.7008 0.0000
|
|||
|
19 C :fxxz 0.0447 0.0010 -0.0008 -0.0048 0.0199 -0.1017 -0.0107
|
|||
|
20 C :fyyz 0.0447 -0.0010 -0.0008 -0.0048 0.0199 -0.1017 0.0107
|
|||
|
21 C :fzzz 0.0042 0.0000 -0.0178 -0.0327 -0.0450 -0.0030 0.0000
|
|||
|
22 C :fxxz 0.7615 -0.0227 -0.0242 -0.3613 0.6294 -2.2573 -0.0295
|
|||
|
23 C :fyyz 0.7615 0.0227 -0.0242 -0.3613 0.6294 -2.2573 0.0295
|
|||
|
24 C :fzzz 0.6271 0.0000 -0.2693 -0.5117 0.3614 -1.7731 0.0000
|
|||
|
25 C :g500 -0.0066 -0.0973 0.0120 0.0075 0.0149 0.0155 -0.0453
|
|||
|
26 C :g500 -0.0132 0.0000 0.0239 0.0151 0.0299 0.0310 0.0000
|
|||
|
27 C :g500 0.0222 -0.0998 -0.0119 0.0273 0.0758 -0.0622 -0.0659
|
|||
|
28 C :g500 -0.0066 0.0973 0.0120 0.0075 0.0149 0.0155 0.0453
|
|||
|
29 C :g500 0.0222 0.0998 -0.0119 0.0273 0.0758 -0.0622 0.0659
|
|||
|
30 C :g500 0.0174 -0.0000 -0.0420 -0.0030 0.0281 -0.0327 -0.0000
|
|||
|
31 O :s -0.0148 -0.0000 0.0612 -0.1217 0.0240 -0.0071 0.0000
|
|||
|
32 O :s -0.0242 -0.0000 -0.1099 -0.2487 0.0332 -0.0104 0.0000
|
|||
|
33 O :s 0.0625 0.0000 -0.6130 1.8225 0.1234 -0.2006 -0.0000
|
|||
|
34 O :s 2.9744 -0.0000 1.0025 4.4372 1.9546 -6.9753 -0.0000
|
|||
|
35 O :s 12.1180 -0.0000 10.3802 -17.5743 15.4861 -27.6406 -0.0000
|
|||
|
36 O :pz 0.2240 0.0000 0.0035 0.1539 -0.0004 0.4876 0.0000
|
|||
|
37 O :pz 0.2769 -0.0000 0.4038 0.2635 0.3312 -0.7568 -0.0000
|
|||
|
38 O :pz -3.4282 0.0000 -2.6238 -1.5801 -3.6416 8.1381 0.0000
|
|||
|
39 O :pz -5.4350 0.0000 0.5035 3.8224 -3.1594 6.3452 0.0000
|
|||
|
40 O :dxx 0.0023 -0.0031 -0.0248 0.0495 -0.0065 0.0082 0.0389
|
|||
|
41 O :dyy 0.0023 0.0031 -0.0248 0.0495 -0.0065 0.0082 -0.0389
|
|||
|
42 O :dzz 0.0135 0.0000 -0.0259 0.0477 -0.0157 -0.0104 -0.0000
|
|||
|
43 O :dxx 0.0136 -0.0049 -0.0464 0.1215 -0.0131 0.0018 -0.1092
|
|||
|
44 O :dyy 0.0136 0.0049 -0.0464 0.1215 -0.0131 0.0018 0.1092
|
|||
|
45 O :dzz 0.0177 -0.0000 -0.0127 0.2291 0.1849 -0.1844 -0.0000
|
|||
|
46 O :dxx 0.0889 -0.0052 -0.5497 1.9349 -0.1038 -0.2284 0.6435
|
|||
|
47 O :dyy 0.0889 0.0052 -0.5497 1.9349 -0.1038 -0.2284 -0.6435
|
|||
|
48 O :dzz 0.7393 -0.0000 -0.7871 1.7363 -0.0783 -0.8560 -0.0000
|
|||
|
49 O :fxxz 0.0032 0.0009 0.0120 0.0065 0.0096 -0.0158 0.0007
|
|||
|
50 O :fyyz 0.0032 -0.0009 0.0120 0.0065 0.0096 -0.0158 -0.0007
|
|||
|
52 O :fxxz 0.1771 -0.0038 0.2064 0.1368 0.2441 -0.4541 -0.0459
|
|||
|
53 O :fyyz 0.1771 0.0038 0.2064 0.1368 0.2441 -0.4541 0.0459
|
|||
|
54 O :fzzz 0.1089 0.0000 0.2387 0.1387 0.2655 -0.4334 -0.0000
|
|||
|
55 O :g500 -0.0018 -0.0006 -0.0082 0.0189 -0.0015 0.0043 0.0065
|
|||
|
56 O :g500 -0.0036 0.0000 -0.0163 0.0378 -0.0029 0.0085 0.0000
|
|||
|
57 O :g500 0.0072 -0.0010 -0.0168 0.0306 -0.0022 -0.0059 0.0145
|
|||
|
58 O :g500 -0.0018 0.0006 -0.0082 0.0189 -0.0015 0.0043 -0.0065
|
|||
|
59 O :g500 0.0072 0.0010 -0.0168 0.0306 -0.0022 -0.0059 -0.0145
|
|||
|
60 O :g500 0.0131 0.0000 -0.0059 0.0175 -0.0081 -0.0103 -0.0000
|
|||
|
|
|||
|
Orbital 15
|
|||
|
1 C :s -0.0438
|
|||
|
2 C :s -0.5037
|
|||
|
3 C :s 4.0934
|
|||
|
4 C :s -4.2800
|
|||
|
5 C :s -1.4291
|
|||
|
6 C :pz -0.8597
|
|||
|
7 C :pz 1.2070
|
|||
|
8 C :pz -3.4450
|
|||
|
9 C :pz -0.8456
|
|||
|
12 C :dzz 0.0813
|
|||
|
13 C :dxx 0.2706
|
|||
|
14 C :dyy 0.2706
|
|||
|
16 C :dxx 0.8624
|
|||
|
17 C :dyy 0.8624
|
|||
|
18 C :dzz -1.4803
|
|||
|
21 C :fzzz -0.0583
|
|||
|
22 C :fxxz 0.1418
|
|||
|
23 C :fyyz 0.1418
|
|||
|
24 C :fzzz -0.3290
|
|||
|
26 C :g500 0.0140
|
|||
|
27 C :g500 0.0530
|
|||
|
29 C :g500 0.0530
|
|||
|
30 C :g500 -0.0101
|
|||
|
32 O :s 0.2806
|
|||
|
33 O :s 1.1999
|
|||
|
34 O :s 2.5777
|
|||
|
35 O :s -0.0855
|
|||
|
36 O :pz -0.2978
|
|||
|
37 O :pz 0.4869
|
|||
|
38 O :pz -2.1506
|
|||
|
39 O :pz 2.3010
|
|||
|
40 O :dxx 0.0246
|
|||
|
41 O :dyy 0.0246
|
|||
|
42 O :dzz -0.0451
|
|||
|
43 O :dxx 0.0577
|
|||
|
44 O :dyy 0.0577
|
|||
|
45 O :dzz 0.3387
|
|||
|
46 O :dxx 1.2163
|
|||
|
47 O :dyy 1.2163
|
|||
|
48 O :dzz -1.0134
|
|||
|
49 O :fxxz 0.0180
|
|||
|
50 O :fyyz 0.0180
|
|||
|
52 O :fxxz 0.2245
|
|||
|
53 O :fyyz 0.2245
|
|||
|
54 O :fzzz 0.4759
|
|||
|
55 O :g500 0.0127
|
|||
|
56 O :g500 0.0254
|
|||
|
58 O :g500 0.0127
|
|||
|
60 O :g500 -0.0278
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 2 (B1 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 C :px 0.5633 -0.2540 -0.6204 0.3230 0.2066 -1.1998 -0.0864
|
|||
|
2 C :px -0.0189 -0.5085 0.9298 -0.4780 0.0648 -2.8137 -2.2442
|
|||
|
3 C :px -0.1134 1.9663 -4.6619 -0.0381 2.1354 13.0450 1.4452
|
|||
|
4 C :px -0.1091 -1.6031 0.9822 -1.8989 0.6926 -0.8506 -1.3080
|
|||
|
5 C :dxz 0.0253 0.0068 0.0338 -0.0089 0.3184 0.0062 0.1245
|
|||
|
6 C :dxz 0.0113 -0.0243 -0.2406 -0.4483 -1.2624 0.1116 -1.8917
|
|||
|
7 C :dxz 0.0235 -0.1522 -0.0710 -1.2211 2.6971 0.6626 -2.1070
|
|||
|
8 C :fxxx -0.0006 -0.0138 0.0237 -0.0062 -0.0014 -0.0671 -0.0291
|
|||
|
9 C :fxyy -0.0006 -0.0138 0.0237 -0.0062 -0.0014 -0.0671 -0.0291
|
|||
|
10 C :fxzz 0.0068 -0.0132 0.0194 -0.0269 0.0352 -0.0497 -0.1275
|
|||
|
11 C :fxxx 0.0003 -0.2265 0.4556 -0.0867 -0.0862 -1.3603 -0.5463
|
|||
|
12 C :fxyy 0.0003 -0.2265 0.4556 -0.0867 -0.0862 -1.3603 -0.5463
|
|||
|
13 C :fxzz 0.0054 -0.2604 0.4221 -0.3486 0.2376 -1.2453 -1.3213
|
|||
|
14 C :g500 0.0020 -0.0004 0.0168 0.0073 0.1394 0.0013 0.0691
|
|||
|
15 C :g500 0.0020 -0.0004 0.0168 0.0073 0.1394 0.0013 0.0691
|
|||
|
16 C :g500 0.0038 -0.0020 0.0146 -0.0071 0.1853 0.0152 0.0120
|
|||
|
17 O :px 0.8098 0.3645 0.1909 -0.5855 -0.4156 0.0040 0.4055
|
|||
|
18 O :px -0.0135 0.1178 0.1872 0.7254 1.0130 0.0827 0.5875
|
|||
|
19 O :px -0.0103 -0.3468 -0.6009 -2.1941 -4.9320 -0.6524 0.2281
|
|||
|
20 O :px -0.0686 0.7032 1.0274 3.5603 -1.6874 -0.9927 3.1635
|
|||
|
21 O :dxz -0.0061 -0.0005 0.0028 -0.0144 0.0155 0.0214 -0.0781
|
|||
|
22 O :dxz -0.0262 0.0056 0.0332 0.0533 -0.0419 -0.0044 0.1194
|
|||
|
23 O :dxz -0.0230 -0.1152 -0.0923 -0.7829 0.6411 0.3650 -3.2459
|
|||
|
24 O :fxxx 0.0002 0.0026 0.0044 0.0151 0.0154 0.0008 0.0168
|
|||
|
25 O :fxyy 0.0002 0.0026 0.0044 0.0151 0.0154 0.0008 0.0168
|
|||
|
26 O :fxzz 0.0030 0.0023 0.0013 0.0108 0.0125 -0.0012 0.0164
|
|||
|
27 O :fxxx -0.0019 0.0526 0.0814 0.3107 0.4429 0.0452 0.2523
|
|||
|
28 O :fxyy -0.0019 0.0526 0.0814 0.3107 0.4429 0.0452 0.2523
|
|||
|
29 O :fxzz 0.0014 0.0677 0.1015 0.4191 0.3474 -0.0226 0.6255
|
|||
|
30 O :g500 0.0007 0.0000 -0.0020 -0.0065 0.0157 0.0089 -0.0224
|
|||
|
31 O :g500 0.0007 0.0000 -0.0020 -0.0065 0.0157 0.0089 -0.0224
|
|||
|
32 O :g500 -0.0002 -0.0018 -0.0024 -0.0141 0.0196 0.0107 -0.0589
|
|||
|
|
|||
|
Orbital 8 9 10 11
|
|||
|
1 C :px -0.0000 0.2791 0.1060 0.9340
|
|||
|
2 C :px 0.0000 -0.2537 -0.7177 -2.6629
|
|||
|
3 C :px 0.0000 -0.4855 1.1933 12.2069
|
|||
|
4 C :px 0.0000 -0.2181 0.2843 -1.0965
|
|||
|
5 C :dxz 0.0000 -0.7007 0.1923 0.2549
|
|||
|
6 C :dxz -0.0000 3.9480 -1.6484 -1.5529
|
|||
|
7 C :dxz 0.0000 -1.8244 0.3991 0.4875
|
|||
|
8 C :fxxx 0.0235 -0.0113 0.0077 -0.0964
|
|||
|
9 C :fxyy -0.0704 -0.0113 0.0077 -0.0964
|
|||
|
10 C :fxzz -0.0000 -0.0601 -0.1276 -0.1083
|
|||
|
11 C :fxxx -0.2145 -0.0797 -0.4458 -1.7180
|
|||
|
12 C :fxyy 0.6435 -0.0797 -0.4458 -1.7180
|
|||
|
13 C :fxzz -0.0000 -0.6672 0.4579 -1.7496
|
|||
|
14 C :g500 -0.0033 -0.3365 0.1210 0.1236
|
|||
|
15 C :g500 0.0100 -0.3365 0.1210 0.1236
|
|||
|
16 C :g500 0.0000 -0.4340 0.1329 0.1195
|
|||
|
17 O :px 0.0000 -0.5773 -0.1885 0.0796
|
|||
|
18 O :px -0.0000 -2.9260 -2.8016 0.7165
|
|||
|
19 O :px 0.0000 12.1509 9.5477 -2.2011
|
|||
|
20 O :px -0.0000 0.0964 -0.9399 -0.3209
|
|||
|
21 O :dxz 0.0000 -0.0276 -0.0385 0.0128
|
|||
|
22 O :dxz -0.0000 -0.0629 0.1427 -0.0701
|
|||
|
23 O :dxz 0.0000 -0.4015 -1.0554 0.0464
|
|||
|
24 O :fxxx -0.0000 -0.0485 -0.0416 0.0093
|
|||
|
25 O :fxyy 0.0001 -0.0485 -0.0416 0.0093
|
|||
|
26 O :fxzz -0.0000 -0.0368 -0.0284 0.0172
|
|||
|
27 O :fxxx -0.0040 -1.2731 -1.1512 0.2893
|
|||
|
28 O :fxyy 0.0121 -1.2731 -1.1512 0.2893
|
|||
|
29 O :fxzz -0.0000 -1.2387 -1.0714 0.3468
|
|||
|
30 O :g500 -0.0016 -0.0276 0.0060 0.0054
|
|||
|
31 O :g500 0.0049 -0.0276 0.0060 0.0054
|
|||
|
32 O :g500 0.0000 -0.0184 -0.0288 -0.0024
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 3 (B2 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 C :py 0.5633 -0.2540 -0.6204 0.3230 0.2066 -1.1998 -0.0864
|
|||
|
2 C :py -0.0189 -0.5085 0.9298 -0.4780 0.0648 -2.8137 -2.2442
|
|||
|
3 C :py -0.1134 1.9663 -4.6619 -0.0381 2.1354 13.0450 1.4452
|
|||
|
4 C :py -0.1091 -1.6031 0.9822 -1.8989 0.6926 -0.8506 -1.3080
|
|||
|
5 C :dyz 0.0253 0.0068 0.0338 -0.0089 0.3184 0.0062 0.1245
|
|||
|
6 C :dyz 0.0113 -0.0243 -0.2406 -0.4483 -1.2624 0.1116 -1.8917
|
|||
|
7 C :dyz 0.0235 -0.1522 -0.0710 -1.2211 2.6971 0.6626 -2.1070
|
|||
|
8 C :fxxy -0.0006 -0.0138 0.0237 -0.0062 -0.0014 -0.0671 -0.0291
|
|||
|
9 C :fyyy -0.0006 -0.0138 0.0237 -0.0062 -0.0014 -0.0671 -0.0291
|
|||
|
10 C :fyzz 0.0068 -0.0132 0.0194 -0.0269 0.0352 -0.0497 -0.1275
|
|||
|
11 C :fxxy 0.0003 -0.2265 0.4556 -0.0867 -0.0862 -1.3603 -0.5463
|
|||
|
12 C :fyyy 0.0003 -0.2265 0.4556 -0.0867 -0.0862 -1.3603 -0.5463
|
|||
|
13 C :fyzz 0.0054 -0.2604 0.4221 -0.3486 0.2376 -1.2453 -1.3213
|
|||
|
14 C :g500 0.0020 -0.0004 0.0168 0.0073 0.1394 0.0013 0.0691
|
|||
|
15 C :g500 0.0020 -0.0004 0.0168 0.0073 0.1394 0.0013 0.0691
|
|||
|
16 C :g500 0.0038 -0.0020 0.0146 -0.0071 0.1853 0.0152 0.0120
|
|||
|
17 O :py 0.8098 0.3645 0.1909 -0.5855 -0.4156 0.0040 0.4055
|
|||
|
18 O :py -0.0135 0.1178 0.1872 0.7254 1.0130 0.0827 0.5875
|
|||
|
19 O :py -0.0103 -0.3468 -0.6009 -2.1941 -4.9320 -0.6524 0.2281
|
|||
|
20 O :py -0.0686 0.7032 1.0274 3.5603 -1.6874 -0.9927 3.1635
|
|||
|
21 O :dyz -0.0061 -0.0005 0.0028 -0.0144 0.0155 0.0214 -0.0781
|
|||
|
22 O :dyz -0.0262 0.0056 0.0332 0.0533 -0.0419 -0.0044 0.1194
|
|||
|
23 O :dyz -0.0230 -0.1152 -0.0923 -0.7829 0.6411 0.3650 -3.2459
|
|||
|
24 O :fxxy 0.0002 0.0026 0.0044 0.0151 0.0154 0.0008 0.0168
|
|||
|
25 O :fyyy 0.0002 0.0026 0.0044 0.0151 0.0154 0.0008 0.0168
|
|||
|
26 O :fyzz 0.0030 0.0023 0.0013 0.0108 0.0125 -0.0012 0.0164
|
|||
|
27 O :fxxy -0.0019 0.0526 0.0814 0.3107 0.4429 0.0452 0.2523
|
|||
|
28 O :fyyy -0.0019 0.0526 0.0814 0.3107 0.4429 0.0452 0.2523
|
|||
|
29 O :fyzz 0.0014 0.0677 0.1015 0.4191 0.3474 -0.0226 0.6255
|
|||
|
30 O :g500 0.0007 0.0000 -0.0020 -0.0065 0.0157 0.0089 -0.0224
|
|||
|
31 O :g500 0.0007 0.0000 -0.0020 -0.0065 0.0157 0.0089 -0.0224
|
|||
|
32 O :g500 -0.0002 -0.0018 -0.0024 -0.0141 0.0196 0.0107 -0.0589
|
|||
|
|
|||
|
Orbital 8 9 10 11
|
|||
|
1 C :py -0.0000 0.2791 0.1060 0.9340
|
|||
|
2 C :py 0.0000 -0.2537 -0.7177 -2.6629
|
|||
|
3 C :py 0.0000 -0.4855 1.1933 12.2069
|
|||
|
4 C :py 0.0000 -0.2181 0.2843 -1.0965
|
|||
|
5 C :dyz 0.0000 -0.7007 0.1923 0.2549
|
|||
|
6 C :dyz -0.0000 3.9480 -1.6484 -1.5529
|
|||
|
7 C :dyz 0.0000 -1.8244 0.3991 0.4875
|
|||
|
8 C :fxxy -0.0704 -0.0113 0.0077 -0.0964
|
|||
|
9 C :fyyy 0.0235 -0.0113 0.0077 -0.0964
|
|||
|
10 C :fyzz -0.0000 -0.0601 -0.1276 -0.1083
|
|||
|
11 C :fxxy 0.6435 -0.0797 -0.4458 -1.7180
|
|||
|
12 C :fyyy -0.2145 -0.0797 -0.4458 -1.7180
|
|||
|
13 C :fyzz -0.0000 -0.6672 0.4579 -1.7496
|
|||
|
14 C :g500 0.0100 -0.3365 0.1210 0.1236
|
|||
|
15 C :g500 -0.0033 -0.3365 0.1210 0.1236
|
|||
|
16 C :g500 0.0000 -0.4340 0.1329 0.1195
|
|||
|
17 O :py 0.0000 -0.5773 -0.1885 0.0796
|
|||
|
18 O :py 0.0000 -2.9260 -2.8016 0.7165
|
|||
|
19 O :py -0.0000 12.1509 9.5477 -2.2011
|
|||
|
20 O :py -0.0000 0.0964 -0.9399 -0.3209
|
|||
|
21 O :dyz 0.0000 -0.0276 -0.0385 0.0128
|
|||
|
22 O :dyz -0.0000 -0.0629 0.1427 -0.0701
|
|||
|
23 O :dyz 0.0000 -0.4015 -1.0554 0.0464
|
|||
|
24 O :fxxy 0.0001 -0.0485 -0.0416 0.0093
|
|||
|
25 O :fyyy -0.0000 -0.0485 -0.0416 0.0093
|
|||
|
26 O :fyzz -0.0000 -0.0368 -0.0284 0.0172
|
|||
|
27 O :fxxy 0.0121 -1.2731 -1.1512 0.2893
|
|||
|
28 O :fyyy -0.0040 -1.2731 -1.1512 0.2893
|
|||
|
29 O :fyzz -0.0000 -1.2387 -1.0714 0.3468
|
|||
|
30 O :g500 0.0049 -0.0276 0.0060 0.0054
|
|||
|
31 O :g500 -0.0016 -0.0276 0.0060 0.0054
|
|||
|
32 O :g500 0.0000 -0.0184 -0.0288 -0.0024
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 4 (A2 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 C :dxy 0.4052 -0.1767 1.1585 0.2209 -2.5737 -0.8159 0.1239
|
|||
|
2 C :dxy -2.0941 1.0166 -6.9543 -1.5318 11.8107 3.7826 -1.6681
|
|||
|
3 C :dxy 1.3038 -0.8460 1.0475 -0.4176 -1.0850 0.0103 -0.2413
|
|||
|
4 C :fxyz -0.0021 -0.0214 -0.0254 0.0575 -0.0632 0.1778 -0.0544
|
|||
|
5 C :fxyz 0.0454 -0.0590 0.0967 -1.7227 0.1149 0.1617 -1.1957
|
|||
|
6 C :g500 0.1947 -0.0907 0.5960 0.1179 -1.2325 -0.4193 0.0594
|
|||
|
7 C :g500 0.1947 -0.0907 0.5960 0.1179 -1.2325 -0.4193 0.0594
|
|||
|
8 C :g500 0.1996 -0.1318 0.5947 -0.0166 -1.2914 -0.2081 -0.1084
|
|||
|
9 O :dxy 0.0062 0.0777 0.0188 0.0106 -0.0079 0.0038 0.0236
|
|||
|
10 O :dxy 0.0098 -0.2183 -0.1263 -0.0536 -0.2382 0.9073 -0.1011
|
|||
|
11 O :dxy 0.0105 1.2869 0.3340 1.5725 0.1058 -1.0462 1.4158
|
|||
|
12 O :fxyz -0.0018 0.0013 0.0019 0.0242 0.0069 -0.0044 0.1003
|
|||
|
13 O :fxyz 0.0077 -0.0918 0.0310 -0.3389 -0.0045 0.2813 -1.7739
|
|||
|
14 O :g500 0.0012 0.0131 0.0043 0.0014 -0.0087 0.0277 0.0121
|
|||
|
15 O :g500 0.0012 0.0131 0.0043 0.0014 -0.0087 0.0277 0.0121
|
|||
|
16 O :g500 0.0019 0.0290 0.0124 0.0375 -0.0113 -0.0301 0.0581
|
|||
|
|
|||
|
Orbital 8 9 10
|
|||
|
1 C :dxy 0.0000 -0.1856 -0.3269
|
|||
|
2 C :dxy -0.0000 1.4007 3.9097
|
|||
|
3 C :dxy 0.0000 0.2059 -0.0899
|
|||
|
4 C :fxyz 0.0000 -0.4945 1.0808
|
|||
|
5 C :fxyz -0.0000 1.2103 0.5057
|
|||
|
6 C :g500 -0.2875 -0.1991 -0.4488
|
|||
|
7 C :g500 0.2875 -0.1991 -0.4488
|
|||
|
8 C :g500 -0.0000 0.7673 0.3299
|
|||
|
9 O :dxy 0.0000 -0.0926 -0.2074
|
|||
|
10 O :dxy -0.0000 0.0154 0.1691
|
|||
|
11 O :dxy 0.0000 -0.9786 -0.7054
|
|||
|
12 O :fxyz -0.0000 0.0390 -0.0828
|
|||
|
13 O :fxyz -0.0000 0.7259 1.1692
|
|||
|
14 O :g500 -0.0089 -0.0539 -0.1200
|
|||
|
15 O :g500 0.0089 -0.0539 -0.1200
|
|||
|
16 O :g500 0.0000 -0.1917 -0.1070
|
|||
|
|
|||
|
Total CPU time used in SIRIUS : 2.60 seconds
|
|||
|
Total wall time used in SIRIUS : 0.95 seconds
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Jan 22 20:18:26 2020
|
|||
|
Host name : nazare049.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 : 337
|
|||
|
Number of t2 amplitudes : 118408
|
|||
|
Total number of amplitudes in ccsd : 118745
|
|||
|
|
|||
|
Iter. 1: Coupled cluster MP2 energy : -113.0363024683183113
|
|||
|
Iter. 1: Coupled cluster CC2 energy : -113.0361898617262426
|
|||
|
Iter. 2: Coupled cluster CC2 energy : -113.0390874633623071
|
|||
|
Iter. 3: Coupled cluster CC2 energy : -113.0395348846096937
|
|||
|
Iter. 4: Coupled cluster CC2 energy : -113.0394531069004955
|
|||
|
Iter. 5: Coupled cluster CC2 energy : -113.0394496794908434
|
|||
|
Iter. 6: Coupled cluster CC2 energy : -113.0394520643223757
|
|||
|
Iter. 7: Coupled cluster CC2 energy : -113.0394521864586324
|
|||
|
Iter. 8: Coupled cluster CC2 energy : -113.0394520743582945
|
|||
|
Iter. 9: Coupled cluster CC2 energy : -113.0394520766337081
|
|||
|
|
|||
|
CC2 energy converged to within 0.10D-07 is -113.039452076634
|
|||
|
Final 2-norm of the CC vector function: 6.40742966D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -112.6080984125
|
|||
|
|
|||
|
Total MP2 energy: -113.0363024683
|
|||
|
|
|||
|
Total CC2 energy: -113.0394520766
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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: 118745
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.221
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.222
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.223
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4604873720 12.5304988031
|
|||
|
2 0.5019470542 13.6586741435
|
|||
|
3 0.6437413005 17.5170918602
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -112.578964704640555
|
|||
|
@@ 1 2 -112.537505022483359
|
|||
|
@@ 1 3 -112.395710776117085
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.5305 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.2338 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.7662 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.0549
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 5 | 221 | | 0.966946 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.064996 |
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.066815 |
|
|||
|
| 1 1 1 1 | 7 1 5 5 | 227 221 | 25872 | 0.047233 |
|
|||
|
| 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | -0.069623 |
|
|||
|
| 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | -0.069623 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9775
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196198
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038813
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.6587 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.2577 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.7423 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.9554
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 5 | 222 | | 0.967825 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.046742 |
|
|||
|
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | 0.082315 |
|
|||
|
| 1 1 1 1 | 7 2 5 5 | 227 222 | 25873 | 0.044549 |
|
|||
|
| 2 1 2 1 | 2 2 1 5 | 277 222 | 38448 | -0.045922 |
|
|||
|
| 3 1 3 1 | 2 2 1 5 | 308 222 | 47500 | -0.045922 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9756
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197239
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033120
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.5171 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.8755 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.1245 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8213
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 4 | 166 | | 0.300143 |
|
|||
|
| 1 1 | 3 5 | 223 | | 0.858749 |
|
|||
|
| 2 2 | 1 1 | 276 | | -0.224279 |
|
|||
|
| 3 3 | 1 1 | 307 | | -0.224279 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.053266 |
|
|||
|
| 1 1 1 1 | 3 2 5 5 | 223 222 | 24975 | 0.068500 |
|
|||
|
| 1 1 1 1 | 7 3 5 5 | 227 223 | 25874 | 0.048250 |
|
|||
|
| 2 1 2 1 | 2 3 1 5 | 277 223 | 38449 | -0.064369 |
|
|||
|
| 3 1 3 1 | 2 3 1 5 | 308 223 | 47501 | -0.064369 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9728
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195832
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040618
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 237153
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.221
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.222
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.223
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4300316238 11.7017557377
|
|||
|
2 0.4658085059 12.6752942219
|
|||
|
3 0.5220768951 14.2064349806
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -112.609420452831500
|
|||
|
@@ 1 2 -112.573643570749638
|
|||
|
@@ 1 3 -112.517375181500057
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.7018 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2044 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2110 % / 0.5845 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.1667
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 5 | 221 | | 0.841739 |
|
|||
|
| 1 1 | 2 5 | 222 | | -0.495569 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.018225 |
|
|||
|
| 1 1 1 1 | 7 1 5 5 | 227 221 | (-) 25872 | 0.020673 |
|
|||
|
| 2 1 2 1 | 2 1 1 5 | 277 221 | (+) 38447 | -0.018029 |
|
|||
|
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | -0.027172 |
|
|||
|
| 3 1 3 1 | 2 1 1 5 | 308 221 | (+) 47499 | -0.018029 |
|
|||
|
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | -0.027172 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9783
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199203
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017839
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.6753 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1420 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2007 % / 0.6573 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.7494
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 5 | 221 | | 0.488396 |
|
|||
|
| 1 1 | 2 5 | 222 | | 0.829299 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.039364 |
|
|||
|
| 1 1 1 1 | 7 2 5 5 | 227 222 | (-) 25873 | 0.022944 |
|
|||
|
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | -0.019088 |
|
|||
|
| 2 1 2 1 | 2 2 1 5 | 277 222 | (-) 38448 | -0.020419 |
|
|||
|
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | -0.019088 |
|
|||
|
| 3 1 3 1 | 2 2 1 5 | 308 222 | (-) 47500 | -0.020419 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9643
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199140
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018526
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.2064 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2638 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2913 % / 0.4449 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.6117
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 276 | | 0.539376 |
|
|||
|
| 2 2 | 2 1 | 277 | | 0.382079 |
|
|||
|
| 3 3 | 1 1 | 307 | | 0.539376 |
|
|||
|
| 3 3 | 2 1 | 308 | | 0.382079 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | 0.021564 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9350
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199262
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017160
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 108480
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.125
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.126
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.156
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4004691002 10.8973185504
|
|||
|
2 0.5255170244 14.3000456592
|
|||
|
3 0.6126936491 16.6722422890
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -112.638982976411910
|
|||
|
@@ 2 2 -112.513935052257338
|
|||
|
@@ 2 3 -112.426758427519587
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.8973 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.4791 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.5209 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.2346
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 5 | 125 | | 0.905187 |
|
|||
|
| 2 1 | 2 5 | 126 | | 0.324138 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 29 22 1 4 | 29 187 | 42065 | -0.047893 |
|
|||
|
| 2 1 1 1 | 29 22 2 4 | 60 187 | 42096 | -0.045094 |
|
|||
|
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.052822 |
|
|||
|
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.060711 |
|
|||
|
| 1 1 2 1 | 50 21 1 4 | 205 186 | 42015 | 0.042333 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9680
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196448
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037528
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.3000 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.9003 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.0997 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5912
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 5 | 125 | | -0.344337 |
|
|||
|
| 2 1 | 2 5 | 126 | | 0.897848 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 16 23 5 4 | 140 188 | 42402 | -0.053974 |
|
|||
|
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.051647 |
|
|||
|
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.065746 |
|
|||
|
| 1 1 2 1 | 16 23 1 4 | 171 188 | 42433 | -0.041778 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9677
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196876
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035212
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.6722 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.8863 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.1137 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3076
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 4 | 94 | | 0.845287 |
|
|||
|
| 2 1 | 2 4 | 95 | | 0.405319 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.064556 |
|
|||
|
| 2 1 1 1 | 10 31 1 3 | 10 141 | 31650 | -0.049273 |
|
|||
|
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.076632 |
|
|||
|
| 1 1 2 1 | 49 30 1 3 | 204 140 | 31618 | 0.047825 |
|
|||
|
| 1 1 2 1 | 50 30 1 3 | 205 140 | 31619 | -0.051091 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9467
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194819
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045227
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 216734
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.125
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.126
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.156
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3139472567 8.5429394224
|
|||
|
2 0.5024025836 13.6710697314
|
|||
|
3 0.5703006627 15.5186704492
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -112.725504819982959
|
|||
|
@@ 2 2 -112.537049492997852
|
|||
|
@@ 2 3 -112.469151413887133
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.5429 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4161 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1393 % / 0.4445 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.0489
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 5 | 125 | | 0.800625 |
|
|||
|
| 2 1 | 2 5 | 126 | | 0.544581 |
|
|||
|
| 2 1 | 3 5 | 127 | | -0.217111 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.017506 |
|
|||
|
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.018201 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9926
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199415
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015282
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.6711 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0930 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2116 % / 0.6955 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.4522
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 5 | 125 | | -0.566252 |
|
|||
|
| 2 1 | 2 5 | 126 | | 0.796038 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.025533 |
|
|||
|
| 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.019556 |
|
|||
|
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.022786 |
|
|||
|
| 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.024131 |
|
|||
|
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.021229 |
|
|||
|
| 1 1 2 1 | 16 23 1 4 | 171 188 | (-) 42433 | 0.019051 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9784
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199091
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019048
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.5187 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5070 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4435 % / 1.0496 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.1226
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 4 | 94 | | -0.802059 |
|
|||
|
| 2 1 | 2 4 | 95 | | -0.520380 |
|
|||
|
| 2 1 | 3 4 | 96 | | 0.214038 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.028956 |
|
|||
|
| 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | 0.024733 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9805
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198501
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024438
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 108480
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.125
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.126
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.172
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4004691002 10.8973185504
|
|||
|
2 0.5255170244 14.3000456592
|
|||
|
3 0.6126936491 16.6722422890
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -112.638982976411924
|
|||
|
@@ 3 2 -112.513935052256983
|
|||
|
@@ 3 3 -112.426758427519601
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.8973 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.4791 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.5209 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.2346
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 5 | 125 | | 0.905187 |
|
|||
|
| 3 1 | 2 5 | 126 | | 0.324138 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 29 22 1 4 | 29 187 | 42065 | -0.045094 |
|
|||
|
| 3 1 1 1 | 29 22 2 4 | 60 187 | 42096 | -0.047893 |
|
|||
|
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.052822 |
|
|||
|
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.060711 |
|
|||
|
| 1 1 3 1 | 34 21 1 4 | 205 186 | 42015 | 0.042333 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9680
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196448
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037528
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.3000 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.9003 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.0997 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5912
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 5 | 125 | | -0.344337 |
|
|||
|
| 3 1 | 2 5 | 126 | | 0.897848 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 16 23 5 4 | 140 188 | 42402 | -0.041778 |
|
|||
|
| 4 1 2 1 | 16 23 1 4 | 171 188 | 42433 | -0.053974 |
|
|||
|
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.051647 |
|
|||
|
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.065746 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9677
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196876
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035212
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.6722 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.8863 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.1137 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3076
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 4 | 94 | | 0.845287 |
|
|||
|
| 3 1 | 2 4 | 95 | | 0.405319 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.076632 |
|
|||
|
| 3 1 1 1 | 9 31 1 3 | 9 141 | 31649 | 0.047825 |
|
|||
|
| 3 1 1 1 | 10 31 1 3 | 10 141 | 31650 | -0.051091 |
|
|||
|
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.064556 |
|
|||
|
| 1 1 3 1 | 34 30 1 3 | 205 140 | 31619 | -0.049273 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9467
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194819
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045227
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 216734
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.125
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.126
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.172
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3139472567 8.5429394224
|
|||
|
2 0.5024025836 13.6710697314
|
|||
|
3 0.5703006627 15.5186704492
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -112.725504819982973
|
|||
|
@@ 3 2 -112.537049492997525
|
|||
|
@@ 3 3 -112.469151413887147
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.5429 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4161 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1393 % / 0.4445 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.0489
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 5 | 125 | | 0.800625 |
|
|||
|
| 3 1 | 2 5 | 126 | | 0.544581 |
|
|||
|
| 3 1 | 3 5 | 127 | | -0.217111 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.017506 |
|
|||
|
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.018201 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9926
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199415
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015282
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.6711 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0930 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2116 % / 0.6955 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.4522
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 5 | 125 | | -0.566252 |
|
|||
|
| 3 1 | 2 5 | 126 | | 0.796038 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.019556 |
|
|||
|
| 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.025533 |
|
|||
|
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.022786 |
|
|||
|
| 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.024131 |
|
|||
|
| 3 1 1 1 | 16 23 5 4 | 140 188 | (-) 42402 | 0.019051 |
|
|||
|
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.021229 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9784
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199091
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019048
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.5187 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5070 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4435 % / 1.0496 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.1226
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 4 | 94 | | -0.802059 |
|
|||
|
| 3 1 | 2 4 | 95 | | -0.520380 |
|
|||
|
| 3 1 | 3 4 | 96 | | 0.214038 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.024733 |
|
|||
|
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | 0.028956 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9805
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198501
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024438
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 99072
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.112
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 81
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 65
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5810850661 15.8121289931
|
|||
|
2 0.5899556512 16.0535098910
|
|||
|
3 0.7380774097 20.0841079729
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -112.458367010504901
|
|||
|
@@ 4 2 -112.449496425457923
|
|||
|
@@ 4 3 -112.301374666902390
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.8121 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.1405 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.8595 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.8284
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 112 | | -0.571378 |
|
|||
|
| 2 3 | 2 1 | 113 | | -0.360063 |
|
|||
|
| 3 2 | 1 1 | 81 | | 0.571378 |
|
|||
|
| 3 2 | 2 1 | 82 | | 0.360063 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 4 3 | 95 63 | 14107 | -0.007424 |
|
|||
|
| 3 2 1 1 | 1 2 3 4 | 63 95 | 21307 | 0.007424 |
|
|||
|
| 4 2 2 1 | 4 1 1 3 | 159 63 | 14171 | -0.007557 |
|
|||
|
| 4 2 2 1 | 9 1 1 3 | 164 63 | 14176 | 0.010396 |
|
|||
|
| 4 2 2 1 | 4 1 1 5 | 159 125 | 28183 | -0.014124 |
|
|||
|
| 4 2 2 1 | 11 1 1 5 | 166 125 | 28190 | -0.007919 |
|
|||
|
| 4 2 2 1 | 4 2 1 5 | 159 126 | 28409 | -0.010045 |
|
|||
|
| 4 2 2 1 | 11 2 1 5 | 166 126 | 28416 | -0.008149 |
|
|||
|
| 1 2 3 1 | 40 1 1 3 | 211 63 | 14223 | 0.007557 |
|
|||
|
| 1 2 3 1 | 41 1 1 3 | 212 63 | 14224 | 0.010396 |
|
|||
|
| 1 2 3 1 | 40 1 1 5 | 211 125 | 28235 | 0.014124 |
|
|||
|
| 1 2 3 1 | 42 1 1 5 | 213 125 | 28237 | -0.007919 |
|
|||
|
| 1 2 3 1 | 40 2 1 5 | 211 126 | 28461 | 0.010045 |
|
|||
|
| 1 2 3 1 | 42 2 1 5 | 213 126 | 28463 | -0.008149 |
|
|||
|
| 3 1 1 2 | 1 1 3 1 | 63 156 | 35093 | -0.007557 |
|
|||
|
| 3 1 1 2 | 1 1 5 1 | 125 156 | 35155 | -0.014124 |
|
|||
|
| 3 1 1 2 | 2 1 5 1 | 126 156 | 35156 | -0.010045 |
|
|||
|
| 3 1 1 2 | 1 2 3 1 | 63 157 | 35319 | -0.010396 |
|
|||
|
| 3 1 1 2 | 1 3 5 1 | 125 158 | 35607 | 0.007919 |
|
|||
|
| 3 1 1 2 | 2 3 5 1 | 126 158 | 35608 | 0.008149 |
|
|||
|
| 3 1 1 2 | 1 20 3 1 | 63 175 | 39387 | -0.007557 |
|
|||
|
| 3 1 1 2 | 1 20 5 1 | 125 175 | 39449 | -0.014124 |
|
|||
|
| 3 1 1 2 | 2 20 5 1 | 126 175 | 39450 | -0.010045 |
|
|||
|
| 3 1 1 2 | 1 25 3 1 | 63 180 | 40517 | 0.010396 |
|
|||
|
| 3 1 1 2 | 1 27 5 1 | 125 182 | 41031 | -0.007919 |
|
|||
|
| 3 1 1 2 | 2 27 5 1 | 126 182 | 41032 | -0.008149 |
|
|||
|
| 4 1 1 1 | 7 45 1 3 | 7 155 | 72951 | 0.007749 |
|
|||
|
| 4 1 1 1 | 4 27 1 4 | 4 192 | 78202 | 0.013086 |
|
|||
|
| 4 1 1 1 | 6 27 1 4 | 6 192 | 78204 | -0.012738 |
|
|||
|
| 4 1 1 1 | 9 27 1 4 | 9 192 | 78207 | -0.007284 |
|
|||
|
| 4 1 1 1 | 11 27 1 4 | 11 192 | 78209 | -0.010218 |
|
|||
|
| 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | 0.013055 |
|
|||
|
| 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | 0.009173 |
|
|||
|
| 4 1 1 1 | 14 27 4 4 | 62 192 | 78260 | -0.007749 |
|
|||
|
| 4 1 1 1 | 15 27 4 4 | 63 192 | 78261 | 0.010247 |
|
|||
|
| 4 1 1 1 | 1 27 5 4 | 65 192 | 78263 | 0.008864 |
|
|||
|
| 4 1 1 1 | 2 27 5 4 | 66 192 | 78264 | 0.011038 |
|
|||
|
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.031135 |
|
|||
|
| 4 1 1 1 | 4 28 1 4 | 4 193 | 78344 | 0.010388 |
|
|||
|
| 4 1 1 1 | 5 28 1 4 | 5 193 | 78345 | -0.023787 |
|
|||
|
| 4 1 1 1 | 6 28 1 4 | 6 193 | 78346 | -0.007009 |
|
|||
|
| 4 1 1 1 | 8 28 1 4 | 8 193 | 78348 | 0.008981 |
|
|||
|
| 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | 0.017137 |
|
|||
|
| 4 1 1 1 | 10 30 2 4 | 26 195 | 78650 | 0.013222 |
|
|||
|
| 4 1 1 1 | 11 30 2 4 | 27 195 | 78651 | -0.015711 |
|
|||
|
| 4 1 1 1 | 14 30 2 4 | 30 195 | 78654 | 0.006983 |
|
|||
|
| 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | 0.014723 |
|
|||
|
| 4 1 1 1 | 9 30 4 4 | 57 195 | 78681 | 0.013222 |
|
|||
|
| 4 1 1 1 | 10 30 4 4 | 58 195 | 78682 | -0.013030 |
|
|||
|
| 4 1 1 1 | 8 32 2 4 | 24 197 | 78932 | 0.007182 |
|
|||
|
| 4 1 1 1 | 2 45 3 5 | 34 265 | 88598 | 0.008242 |
|
|||
|
| 4 1 1 1 | 1 46 1 5 | 1 266 | 88707 | -0.007749 |
|
|||
|
| 4 1 1 1 | 2 46 1 5 | 2 266 | 88708 | -0.010247 |
|
|||
|
| 4 1 1 1 | 4 46 1 5 | 4 266 | 88710 | -0.008864 |
|
|||
|
| 4 1 1 1 | 5 46 1 5 | 5 266 | 88711 | -0.011038 |
|
|||
|
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.031135 |
|
|||
|
| 4 1 1 1 | 6 46 4 5 | 54 266 | 88760 | -0.010388 |
|
|||
|
| 4 1 1 1 | 7 46 4 5 | 55 266 | 88761 | 0.023787 |
|
|||
|
| 4 1 1 1 | 8 46 4 5 | 56 266 | 88762 | 0.007009 |
|
|||
|
| 4 1 1 1 | 10 46 4 5 | 58 266 | 88764 | -0.008981 |
|
|||
|
| 4 1 1 1 | 3 48 4 5 | 51 268 | 89041 | -0.008045 |
|
|||
|
| 4 1 1 1 | 4 48 4 5 | 52 268 | 89042 | 0.007246 |
|
|||
|
| 4 1 1 1 | 2 51 2 5 | 18 271 | 89434 | 0.006973 |
|
|||
|
| 4 1 1 1 | 5 55 5 5 | 69 275 | 90053 | 0.007395 |
|
|||
|
| 4 1 1 1 | 10 55 5 5 | 74 275 | 90058 | 0.008215 |
|
|||
|
| 3 1 2 1 | 15 26 1 4 | 95 191 | 78151 | -0.008242 |
|
|||
|
| 3 1 2 1 | 30 32 1 4 | 110 197 | 79018 | -0.006973 |
|
|||
|
| 3 1 2 1 | 5 45 1 5 | 85 265 | 88649 | -0.013086 |
|
|||
|
| 3 1 2 1 | 7 45 1 5 | 87 265 | 88651 | 0.012738 |
|
|||
|
| 3 1 2 1 | 10 45 1 5 | 90 265 | 88654 | 0.007284 |
|
|||
|
| 3 1 2 1 | 12 45 1 5 | 92 265 | 88656 | 0.010218 |
|
|||
|
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.031135 |
|
|||
|
| 3 1 2 1 | 5 46 1 5 | 85 266 | 88791 | -0.007974 |
|
|||
|
| 3 1 2 1 | 6 46 1 5 | 86 266 | 88792 | 0.026600 |
|
|||
|
| 3 1 2 1 | 9 46 1 5 | 89 266 | 88795 | -0.011575 |
|
|||
|
| 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | -0.014723 |
|
|||
|
| 3 1 2 1 | 27 48 1 5 | 107 268 | 89097 | -0.013222 |
|
|||
|
| 3 1 2 1 | 28 48 1 5 | 108 268 | 89098 | 0.013030 |
|
|||
|
| 3 1 2 1 | 25 50 1 5 | 105 270 | 89379 | -0.007182 |
|
|||
|
| 2 1 3 1 | 7 44 1 3 | 118 154 | 72920 | -0.007749 |
|
|||
|
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.031135 |
|
|||
|
| 2 1 3 1 | 4 27 1 4 | 115 192 | 78313 | 0.007974 |
|
|||
|
| 2 1 3 1 | 5 27 1 4 | 116 192 | 78314 | -0.026600 |
|
|||
|
| 2 1 3 1 | 8 27 1 4 | 119 192 | 78317 | 0.011575 |
|
|||
|
| 2 1 3 1 | 1 29 1 4 | 112 194 | 78594 | 0.008045 |
|
|||
|
| 2 1 3 1 | 2 29 1 4 | 113 194 | 78595 | -0.007246 |
|
|||
|
| 2 1 3 1 | 19 36 1 4 | 130 201 | 79606 | -0.007395 |
|
|||
|
| 2 1 3 1 | 24 36 1 4 | 135 201 | 79611 | -0.008215 |
|
|||
|
| 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | -0.013055 |
|
|||
|
| 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | -0.009173 |
|
|||
|
| 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | -0.017137 |
|
|||
|
| 2 1 3 1 | 27 48 1 5 | 138 268 | 89128 | -0.013222 |
|
|||
|
| 2 1 3 1 | 28 48 1 5 | 139 268 | 89129 | 0.015711 |
|
|||
|
| 2 1 3 1 | 31 48 1 5 | 142 268 | 89132 | -0.006983 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9632
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197120
|
|||
|
|
|||
|
Printed all double excitations greater than 0.006764
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.0535 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.7143 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.2857 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.4254
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 112 | | 0.580282 |
|
|||
|
| 2 3 | 2 1 | 113 | | 0.349863 |
|
|||
|
| 3 2 | 1 1 | 81 | | 0.580282 |
|
|||
|
| 3 2 | 2 1 | 82 | | 0.349863 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.037476 |
|
|||
|
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.037476 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9597
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196687
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036253
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.0841 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.2498 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.7502 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.0661
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 112 | | -0.265991 |
|
|||
|
| 2 3 | 2 1 | 113 | | 0.437798 |
|
|||
|
| 3 2 | 1 1 | 81 | | -0.265991 |
|
|||
|
| 3 2 | 2 1 | 82 | | 0.437798 |
|
|||
|
| 4 1 | 1 5 | 65 | | 0.651349 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | -0.040535 |
|
|||
|
| 4 1 1 1 | 16 44 4 3 | 64 154 | 72866 | 0.040052 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9759
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196214
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038731
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 198002
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.112
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 81
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 65
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5522130088 15.0264803485
|
|||
|
2 0.5806509226 15.8003153454
|
|||
|
3 0.7287379930 19.8299695153
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -112.487239067823495
|
|||
|
@@ 4 2 -112.458801154081797
|
|||
|
@@ 4 3 -112.310714083656563
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.0265 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2011 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2035 % / 0.5953 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.1435
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 112 | | 0.556921 |
|
|||
|
| 2 3 | 2 1 | 113 | | 0.375974 |
|
|||
|
| 3 2 | 1 1 | 81 | | 0.556921 |
|
|||
|
| 3 2 | 2 1 | 82 | | 0.375974 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 2 2 1 | 9 1 1 3 | 164 63 | (-) 14176 | -0.003838 |
|
|||
|
| 4 2 2 1 | 4 1 1 5 | 159 125 | (-) 28183 | -0.003681 |
|
|||
|
| 1 2 3 1 | 41 1 1 3 | 212 63 | (-) 14224 | -0.004918 |
|
|||
|
| 1 2 3 1 | 40 1 1 5 | 211 125 | (-) 28235 | -0.005599 |
|
|||
|
| 1 2 3 1 | 42 1 1 5 | 213 125 | (-) 28237 | 0.003650 |
|
|||
|
| 1 2 3 1 | 40 2 1 5 | 211 126 | (-) 28461 | -0.004039 |
|
|||
|
| 1 2 3 1 | 42 2 1 5 | 213 126 | (-) 28463 | 0.003807 |
|
|||
|
| 3 1 1 2 | 1 1 5 1 | 125 156 | (-) 35155 | 0.005599 |
|
|||
|
| 3 1 1 2 | 2 1 5 1 | 126 156 | (-) 35156 | 0.004039 |
|
|||
|
| 3 1 1 2 | 1 2 3 1 | 63 157 | (-) 35319 | 0.004918 |
|
|||
|
| 3 1 1 2 | 1 3 5 1 | 125 158 | (-) 35607 | -0.003650 |
|
|||
|
| 3 1 1 2 | 2 3 5 1 | 126 158 | (-) 35608 | -0.003807 |
|
|||
|
| 3 1 1 2 | 1 20 5 1 | 125 175 | (-) 39449 | -0.003681 |
|
|||
|
| 3 1 1 2 | 1 25 3 1 | 63 180 | (-) 40517 | -0.003838 |
|
|||
|
| 4 1 1 1 | 4 27 1 4 | 4 192 | (+) 78202 | 0.006048 |
|
|||
|
| 4 1 1 1 | 4 27 1 4 | 4 192 | (-) 78202 | -0.006038 |
|
|||
|
| 4 1 1 1 | 6 27 1 4 | 6 192 | (+) 78204 | -0.004771 |
|
|||
|
| 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | 0.005900 |
|
|||
|
| 4 1 1 1 | 11 27 1 4 | 11 192 | (+) 78209 | -0.004093 |
|
|||
|
| 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | 0.004771 |
|
|||
|
| 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | 0.004384 |
|
|||
|
| 4 1 1 1 | 12 27 4 4 | 60 192 | (-) 78258 | -0.005771 |
|
|||
|
| 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | 0.004714 |
|
|||
|
| 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | -0.004305 |
|
|||
|
| 4 1 1 1 | 14 27 4 4 | 62 192 | (-) 78260 | 0.003690 |
|
|||
|
| 4 1 1 1 | 15 27 4 4 | 63 192 | (+) 78261 | 0.005679 |
|
|||
|
| 4 1 1 1 | 15 27 4 4 | 63 192 | (-) 78261 | -0.004918 |
|
|||
|
| 4 1 1 1 | 1 27 5 4 | 65 192 | (-) 78263 | -0.003932 |
|
|||
|
| 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | 0.004199 |
|
|||
|
| 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | -0.005153 |
|
|||
|
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | -0.012091 |
|
|||
|
| 4 1 1 1 | 4 28 1 4 | 4 193 | (-) 78344 | -0.003581 |
|
|||
|
| 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | -0.009815 |
|
|||
|
| 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | 0.010580 |
|
|||
|
| 4 1 1 1 | 6 28 1 4 | 6 193 | (+) 78346 | -0.005860 |
|
|||
|
| 4 1 1 1 | 8 28 1 4 | 8 193 | (-) 78348 | -0.004204 |
|
|||
|
| 4 1 1 1 | 10 28 1 4 | 10 193 | (+) 78350 | -0.004917 |
|
|||
|
| 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | -0.008253 |
|
|||
|
| 4 1 1 1 | 10 30 2 4 | 26 195 | (-) 78650 | -0.005436 |
|
|||
|
| 4 1 1 1 | 11 30 2 4 | 27 195 | (-) 78651 | 0.007512 |
|
|||
|
| 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | -0.007146 |
|
|||
|
| 4 1 1 1 | 9 30 4 4 | 57 195 | (-) 78681 | -0.006473 |
|
|||
|
| 4 1 1 1 | 10 30 4 4 | 58 195 | (-) 78682 | 0.006604 |
|
|||
|
| 4 1 1 1 | 11 30 4 4 | 59 195 | (+) 78683 | -0.004099 |
|
|||
|
| 4 1 1 1 | 2 45 3 5 | 34 265 | (+) 88598 | -0.004038 |
|
|||
|
| 4 1 1 1 | 2 45 3 5 | 34 265 | (-) 88598 | 0.003873 |
|
|||
|
| 4 1 1 1 | 1 46 1 5 | 1 266 | (-) 88707 | -0.003690 |
|
|||
|
| 4 1 1 1 | 2 46 1 5 | 2 266 | (+) 88708 | 0.005679 |
|
|||
|
| 4 1 1 1 | 2 46 1 5 | 2 266 | (-) 88708 | -0.004918 |
|
|||
|
| 4 1 1 1 | 4 46 1 5 | 4 266 | (-) 88710 | -0.003932 |
|
|||
|
| 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | 0.004199 |
|
|||
|
| 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | -0.005153 |
|
|||
|
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.012091 |
|
|||
|
| 4 1 1 1 | 6 46 4 5 | 54 266 | (-) 88760 | -0.003581 |
|
|||
|
| 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | 0.010580 |
|
|||
|
| 4 1 1 1 | 10 46 4 5 | 58 266 | (-) 88764 | -0.004204 |
|
|||
|
| 4 1 1 1 | 3 48 4 5 | 51 268 | (-) 89041 | -0.003953 |
|
|||
|
| 4 1 1 1 | 7 48 4 5 | 55 268 | (+) 89045 | 0.004148 |
|
|||
|
| 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | 0.009815 |
|
|||
|
| 4 1 1 1 | 6 53 5 5 | 70 273 | (+) 89770 | 0.005860 |
|
|||
|
| 4 1 1 1 | 7 53 5 5 | 71 273 | (+) 89771 | 0.004099 |
|
|||
|
| 4 1 1 1 | 5 55 5 5 | 69 275 | (-) 90053 | 0.003732 |
|
|||
|
| 4 1 1 1 | 10 55 5 5 | 74 275 | (-) 90058 | 0.004102 |
|
|||
|
| 3 1 2 1 | 15 26 1 4 | 95 191 | (+) 78151 | -0.004038 |
|
|||
|
| 3 1 2 1 | 15 26 1 4 | 95 191 | (-) 78151 | 0.003873 |
|
|||
|
| 3 1 2 1 | 5 45 1 5 | 85 265 | (+) 88649 | 0.006048 |
|
|||
|
| 3 1 2 1 | 5 45 1 5 | 85 265 | (-) 88649 | -0.006038 |
|
|||
|
| 3 1 2 1 | 7 45 1 5 | 87 265 | (+) 88651 | -0.004771 |
|
|||
|
| 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | 0.005900 |
|
|||
|
| 3 1 2 1 | 12 45 1 5 | 92 265 | (+) 88656 | -0.004093 |
|
|||
|
| 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | 0.004771 |
|
|||
|
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.014092 |
|
|||
|
| 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | 0.012745 |
|
|||
|
| 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | -0.005326 |
|
|||
|
| 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | -0.007146 |
|
|||
|
| 3 1 2 1 | 27 48 1 5 | 107 268 | (-) 89097 | -0.006473 |
|
|||
|
| 3 1 2 1 | 28 48 1 5 | 108 268 | (-) 89098 | 0.006604 |
|
|||
|
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.014092 |
|
|||
|
| 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | 0.012745 |
|
|||
|
| 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | -0.005326 |
|
|||
|
| 2 1 3 1 | 1 29 1 4 | 112 194 | (-) 78594 | -0.003953 |
|
|||
|
| 2 1 3 1 | 5 29 1 4 | 116 194 | (+) 78598 | 0.004148 |
|
|||
|
| 2 1 3 1 | 19 36 1 4 | 130 201 | (-) 79606 | 0.003732 |
|
|||
|
| 2 1 3 1 | 24 36 1 4 | 135 201 | (-) 79611 | 0.004102 |
|
|||
|
| 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | 0.004384 |
|
|||
|
| 2 1 3 1 | 30 45 1 5 | 141 265 | (-) 88705 | -0.005771 |
|
|||
|
| 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | 0.004714 |
|
|||
|
| 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | -0.004305 |
|
|||
|
| 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | -0.008253 |
|
|||
|
| 2 1 3 1 | 27 48 1 5 | 138 268 | (-) 89128 | -0.005436 |
|
|||
|
| 2 1 3 1 | 28 48 1 5 | 139 268 | (-) 89129 | 0.007512 |
|
|||
|
| 2 2 3 2 | 29 7 1 1 | 140 282 | (+) 91118 | 0.004917 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9521
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199200
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.003575
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.8003 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9844 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2417 % / 0.7739 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.8725
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 112 | | 0.577391 |
|
|||
|
| 2 3 | 2 1 | 113 | | 0.362213 |
|
|||
|
| 3 2 | 1 1 | 81 | | -0.577391 |
|
|||
|
| 3 2 | 2 1 | 82 | | -0.362213 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 14075 | 0.005056 |
|
|||
|
| 3 2 1 1 | 2 1 4 3 | 95 63 | (-) 14107 | -0.005443 |
|
|||
|
| 3 2 1 1 | 1 1 5 3 | 125 63 | (-) 14137 | -0.004130 |
|
|||
|
| 3 2 1 1 | 1 1 4 4 | 94 94 | (-) 21112 | 0.007014 |
|
|||
|
| 3 2 1 1 | 2 1 4 4 | 95 94 | (-) 21113 | 0.005367 |
|
|||
|
| 3 2 1 1 | 1 2 3 4 | 63 95 | (-) 21307 | -0.005443 |
|
|||
|
| 3 2 1 1 | 1 2 4 4 | 94 95 | (-) 21338 | 0.005367 |
|
|||
|
| 3 2 1 1 | 1 1 3 5 | 63 125 | (+) 28087 | -0.005293 |
|
|||
|
| 3 2 1 1 | 1 1 3 5 | 63 125 | (-) 28087 | -0.004130 |
|
|||
|
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.012553 |
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.009970 |
|
|||
|
| 3 2 1 1 | 3 1 5 5 | 127 125 | (-) 28151 | 0.004539 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.009970 |
|
|||
|
| 3 2 1 1 | 2 2 5 5 | 126 126 | (-) 28376 | -0.007217 |
|
|||
|
| 3 2 1 1 | 1 3 5 5 | 125 127 | (-) 28601 | 0.004539 |
|
|||
|
| 4 2 2 1 | 9 1 1 3 | 164 63 | (-) 14176 | 0.004086 |
|
|||
|
| 1 2 3 1 | 41 1 1 3 | 212 63 | (-) 14224 | 0.004086 |
|
|||
|
| 3 1 1 2 | 1 2 3 1 | 63 157 | (-) 35319 | 0.004086 |
|
|||
|
| 3 1 1 2 | 1 25 3 1 | 63 180 | (-) 40517 | -0.004086 |
|
|||
|
| 4 1 2 2 | 4 20 1 1 | 159 175 | (-) 39483 | -0.004843 |
|
|||
|
| 1 1 3 2 | 40 1 1 1 | 211 156 | (-) 35241 | 0.004843 |
|
|||
|
| 4 1 1 1 | 4 27 1 4 | 4 192 | (+) 78202 | -0.006590 |
|
|||
|
| 4 1 1 1 | 4 27 1 4 | 4 192 | (-) 78202 | 0.006612 |
|
|||
|
| 4 1 1 1 | 6 27 1 4 | 6 192 | (+) 78204 | 0.005224 |
|
|||
|
| 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | -0.006436 |
|
|||
|
| 4 1 1 1 | 11 27 1 4 | 11 192 | (+) 78209 | 0.004453 |
|
|||
|
| 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | -0.005163 |
|
|||
|
| 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | -0.004671 |
|
|||
|
| 4 1 1 1 | 12 27 4 4 | 60 192 | (-) 78258 | 0.006602 |
|
|||
|
| 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | -0.004934 |
|
|||
|
| 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | 0.004633 |
|
|||
|
| 4 1 1 1 | 15 27 4 4 | 63 192 | (+) 78261 | -0.005743 |
|
|||
|
| 4 1 1 1 | 15 27 4 4 | 63 192 | (-) 78261 | 0.005174 |
|
|||
|
| 4 1 1 1 | 1 27 5 4 | 65 192 | (-) 78263 | 0.004483 |
|
|||
|
| 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | -0.004343 |
|
|||
|
| 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | 0.005577 |
|
|||
|
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.013659 |
|
|||
|
| 4 1 1 1 | 4 28 1 4 | 4 193 | (-) 78344 | 0.004158 |
|
|||
|
| 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | 0.011171 |
|
|||
|
| 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | -0.011186 |
|
|||
|
| 4 1 1 1 | 6 28 1 4 | 6 193 | (+) 78346 | 0.006889 |
|
|||
|
| 4 1 1 1 | 8 28 1 4 | 8 193 | (-) 78348 | 0.004676 |
|
|||
|
| 4 1 1 1 | 10 28 1 4 | 10 193 | (+) 78350 | 0.005427 |
|
|||
|
| 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | 0.008481 |
|
|||
|
| 4 1 1 1 | 10 30 2 4 | 26 195 | (-) 78650 | 0.005630 |
|
|||
|
| 4 1 1 1 | 11 30 2 4 | 27 195 | (-) 78651 | -0.007419 |
|
|||
|
| 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | 0.007534 |
|
|||
|
| 4 1 1 1 | 9 30 4 4 | 57 195 | (-) 78681 | 0.007713 |
|
|||
|
| 4 1 1 1 | 10 30 4 4 | 58 195 | (-) 78682 | -0.007022 |
|
|||
|
| 4 1 1 1 | 11 30 4 4 | 59 195 | (+) 78683 | 0.004583 |
|
|||
|
| 4 1 1 1 | 2 45 3 5 | 34 265 | (+) 88598 | -0.004321 |
|
|||
|
| 4 1 1 1 | 2 45 3 5 | 34 265 | (-) 88598 | 0.004164 |
|
|||
|
| 4 1 1 1 | 2 46 1 5 | 2 266 | (+) 88708 | 0.005743 |
|
|||
|
| 4 1 1 1 | 2 46 1 5 | 2 266 | (-) 88708 | -0.005174 |
|
|||
|
| 4 1 1 1 | 4 46 1 5 | 4 266 | (-) 88710 | -0.004483 |
|
|||
|
| 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | 0.004343 |
|
|||
|
| 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | -0.005577 |
|
|||
|
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.013659 |
|
|||
|
| 4 1 1 1 | 6 46 4 5 | 54 266 | (-) 88760 | -0.004158 |
|
|||
|
| 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | 0.011186 |
|
|||
|
| 4 1 1 1 | 10 46 4 5 | 58 266 | (-) 88764 | -0.004676 |
|
|||
|
| 4 1 1 1 | 3 48 4 5 | 51 268 | (-) 89041 | -0.004066 |
|
|||
|
| 4 1 1 1 | 7 48 4 5 | 55 268 | (+) 89045 | 0.004096 |
|
|||
|
| 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | 0.011171 |
|
|||
|
| 4 1 1 1 | 6 53 5 5 | 70 273 | (+) 89770 | 0.006889 |
|
|||
|
| 4 1 1 1 | 7 53 5 5 | 71 273 | (+) 89771 | 0.004583 |
|
|||
|
| 4 1 1 1 | 10 55 5 5 | 74 275 | (-) 90058 | 0.004143 |
|
|||
|
| 3 1 2 1 | 15 26 1 4 | 95 191 | (+) 78151 | 0.004321 |
|
|||
|
| 3 1 2 1 | 15 26 1 4 | 95 191 | (-) 78151 | -0.004164 |
|
|||
|
| 3 1 2 1 | 5 45 1 5 | 85 265 | (+) 88649 | 0.006590 |
|
|||
|
| 3 1 2 1 | 5 45 1 5 | 85 265 | (-) 88649 | -0.006612 |
|
|||
|
| 3 1 2 1 | 7 45 1 5 | 87 265 | (+) 88651 | -0.005224 |
|
|||
|
| 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | 0.006436 |
|
|||
|
| 3 1 2 1 | 12 45 1 5 | 92 265 | (+) 88656 | -0.004453 |
|
|||
|
| 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | 0.005163 |
|
|||
|
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.017794 |
|
|||
|
| 3 1 2 1 | 5 46 1 5 | 85 266 | (-) 88791 | -0.005105 |
|
|||
|
| 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | 0.014267 |
|
|||
|
| 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | -0.005707 |
|
|||
|
| 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | -0.007534 |
|
|||
|
| 3 1 2 1 | 27 48 1 5 | 107 268 | (-) 89097 | -0.007713 |
|
|||
|
| 3 1 2 1 | 28 48 1 5 | 108 268 | (-) 89098 | 0.007022 |
|
|||
|
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.017794 |
|
|||
|
| 2 1 3 1 | 4 27 1 4 | 115 192 | (-) 78313 | 0.005105 |
|
|||
|
| 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | -0.014267 |
|
|||
|
| 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | 0.005707 |
|
|||
|
| 2 1 3 1 | 1 29 1 4 | 112 194 | (-) 78594 | 0.004066 |
|
|||
|
| 2 1 3 1 | 5 29 1 4 | 116 194 | (+) 78598 | -0.004096 |
|
|||
|
| 2 1 3 1 | 24 36 1 4 | 135 201 | (-) 79611 | -0.004143 |
|
|||
|
| 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | 0.004671 |
|
|||
|
| 2 1 3 1 | 30 45 1 5 | 141 265 | (-) 88705 | -0.006602 |
|
|||
|
| 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | 0.004934 |
|
|||
|
| 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | -0.004633 |
|
|||
|
| 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | -0.008481 |
|
|||
|
| 2 1 3 1 | 27 48 1 5 | 138 268 | (-) 89128 | -0.005630 |
|
|||
|
| 2 1 3 1 | 28 48 1 5 | 139 268 | (-) 89129 | 0.007419 |
|
|||
|
| 2 2 3 2 | 29 7 1 1 | 140 282 | (+) 91118 | 0.005427 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9664
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198982
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.004031
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.8300 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1991 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1833 % / 0.6177 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.1289
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 2 1 | 113 | | 0.231595 |
|
|||
|
| 3 2 | 2 1 | 82 | | 0.231595 |
|
|||
|
| 4 1 | 1 5 | 65 | | 0.928831 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.021136 |
|
|||
|
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | -0.025195 |
|
|||
|
| 4 1 1 1 | 5 44 5 3 | 69 154 | (-) 72871 | -0.018488 |
|
|||
|
| 4 1 1 1 | 8 45 1 3 | 8 155 | (-) 72952 | 0.020517 |
|
|||
|
| 2 1 3 1 | 8 44 1 3 | 119 154 | (-) 72921 | 0.020517 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9860
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199197
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017899
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 337
|
|||
|
Number of t2 amplitudes : 118408
|
|||
|
Total number of amplitudes in ccsd : 118745
|
|||
|
|
|||
|
Iter. 1: Coupled cluster RSTAR energy : -113.0394520766337081
|
|||
|
Iter. 1: Coupled cluster CCSD energy : -113.0390448445370168
|
|||
|
Iter. 2: Coupled cluster CCSD energy : -113.0449927031707631
|
|||
|
Iter. 3: Coupled cluster CCSD energy : -113.0453224753290726
|
|||
|
Iter. 4: Coupled cluster CCSD energy : -113.0452787610074381
|
|||
|
Iter. 5: Coupled cluster CCSD energy : -113.0452906324546234
|
|||
|
Iter. 6: Coupled cluster CCSD energy : -113.0452891474753301
|
|||
|
Iter. 7: Coupled cluster CCSD energy : -113.0452888629001080
|
|||
|
Iter. 8: Coupled cluster CCSD energy : -113.0452886381205104
|
|||
|
Iter. 9: Coupled cluster CCSD energy : -113.0452886042127574
|
|||
|
Iter. 10: Coupled cluster CCSD energy : -113.0452885942900281
|
|||
|
|
|||
|
CCSD energy converged to within 0.10D-07 is -113.045288594290
|
|||
|
Final 2-norm of the CC vector function: 4.62737073D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -112.6080984125
|
|||
|
|
|||
|
Total RSTAR energy: -113.0394520766
|
|||
|
|
|||
|
Total CCSD energy: -113.0452885943
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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: 118745
|
|||
|
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 0.4595924587 12.5061469738
|
|||
|
2 0.4988869998 13.5754058302
|
|||
|
3 0.6440887156 17.5265455067
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -112.585696135586801
|
|||
|
@@ 1 2 -112.546401594444404
|
|||
|
@@ 1 3 -112.401199878644064
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.5061 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.8227 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.1773 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2796
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 5 | 221 | | 0.959653 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.063980 |
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.076156 |
|
|||
|
| 1 1 1 1 | 7 1 5 5 | 227 221 | 25872 | 0.059210 |
|
|||
|
| 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | -0.079958 |
|
|||
|
| 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | -0.079958 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9732
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194754
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045507
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.5754 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.7907 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.2093 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7704
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 5 | 222 | | 0.960358 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.056533 |
|
|||
|
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | 0.096213 |
|
|||
|
| 1 1 1 1 | 7 2 5 5 | 227 222 | 25873 | 0.070265 |
|
|||
|
| 2 1 2 1 | 2 2 1 5 | 277 222 | 38448 | -0.050803 |
|
|||
|
| 3 1 3 1 | 2 2 1 5 | 308 222 | 47500 | -0.050803 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9720
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195745
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041033
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.5265 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.6241 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.3759 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1954
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 4 | 166 | | 0.226111 |
|
|||
|
| 1 1 | 3 5 | 223 | | 0.879107 |
|
|||
|
| 2 2 | 1 1 | 276 | | -0.212466 |
|
|||
|
| 3 3 | 1 1 | 307 | | -0.212466 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.053704 |
|
|||
|
| 1 1 1 1 | 3 2 5 5 | 223 222 | 24975 | 0.077372 |
|
|||
|
| 1 1 1 1 | 7 3 5 5 | 227 223 | 25874 | 0.059582 |
|
|||
|
| 2 1 2 1 | 2 3 1 5 | 277 223 | 38449 | -0.076095 |
|
|||
|
| 3 1 3 1 | 2 3 1 5 | 308 223 | 47501 | -0.076095 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9686
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194550
|
|||
|
|
|||
|
Printed all double excitations greater than 0.046372
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 237153
|
|||
|
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 0.4293830625 11.6841074875
|
|||
|
2 0.4651574066 12.6575769084
|
|||
|
3 0.5145335101 14.0011690331
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -112.615905531769130
|
|||
|
@@ 1 2 -112.580131187715324
|
|||
|
@@ 1 3 -112.530755084157036
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.6841 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9413 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1980 % / 0.8607 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.6673
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 5 | 221 | | 0.843097 |
|
|||
|
| 1 1 | 2 5 | 222 | | -0.489813 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 7 1 5 5 | 227 221 | (-) 25872 | 0.023385 |
|
|||
|
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | -0.032759 |
|
|||
|
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | -0.032759 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9764
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198939
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020578
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.6576 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8849 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1684 % / 0.9467 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.4169
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 5 | 221 | | 0.483996 |
|
|||
|
| 1 1 | 2 5 | 222 | | 0.828243 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.043571 |
|
|||
|
| 1 1 1 1 | 7 2 5 5 | 227 222 | (-) 25873 | 0.027555 |
|
|||
|
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | -0.022019 |
|
|||
|
| 2 1 2 1 | 2 2 1 5 | 277 222 | (-) 38448 | -0.024160 |
|
|||
|
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | -0.022019 |
|
|||
|
| 3 1 3 1 | 2 2 1 5 | 308 222 | (-) 47500 | -0.024160 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9618
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198882
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021120
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.0012 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1171 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3014 % / 0.5815 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.5954
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 276 | | 0.534457 |
|
|||
|
| 2 2 | 2 1 | 277 | | 0.383711 |
|
|||
|
| 3 3 | 1 1 | 307 | | 0.534457 |
|
|||
|
| 3 3 | 2 1 | 308 | | 0.383711 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | 0.020292 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9307
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199115
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018793
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 108480
|
|||
|
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 0.3972454948 10.8095997841
|
|||
|
2 0.5246662999 14.2768962697
|
|||
|
3 0.6167175449 16.7817380636
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -112.648043099511696
|
|||
|
@@ 2 2 -112.520622294349437
|
|||
|
@@ 2 3 -112.428571049380182
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.8096 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.8475 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.1525 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2904
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 5 | 125 | | 0.897390 |
|
|||
|
| 2 1 | 2 5 | 126 | | 0.323415 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.050265 |
|
|||
|
| 2 1 1 1 | 29 22 1 4 | 29 187 | 42065 | -0.060427 |
|
|||
|
| 2 1 1 1 | 29 22 2 4 | 60 187 | 42096 | -0.052695 |
|
|||
|
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.058086 |
|
|||
|
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.070509 |
|
|||
|
| 1 1 2 1 | 50 21 1 4 | 205 186 | 42015 | 0.053485 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9644
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194779
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045398
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.2769 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.7671 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.2329 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7565
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 5 | 125 | | -0.340601 |
|
|||
|
| 2 1 | 2 5 | 126 | | 0.893129 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 26 23 3 4 | 88 188 | 42350 | -0.042310 |
|
|||
|
| 2 1 1 1 | 16 23 5 4 | 140 188 | 42402 | -0.069541 |
|
|||
|
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.049164 |
|
|||
|
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.077435 |
|
|||
|
| 1 1 2 1 | 50 21 1 4 | 205 186 | 42015 | -0.049148 |
|
|||
|
| 1 1 2 1 | 16 23 1 4 | 171 188 | 42433 | -0.049503 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9662
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195721
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041148
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.7817 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.9822 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.0178 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.9519
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 4 | 94 | | 0.824197 |
|
|||
|
| 2 1 | 2 4 | 95 | | 0.429443 |
|
|||
|
| 2 1 | 3 4 | 96 | | -0.194091 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.055188 |
|
|||
|
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.073767 |
|
|||
|
| 1 1 2 1 | 49 30 1 3 | 204 140 | 31618 | 0.050866 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9552
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193889
|
|||
|
|
|||
|
Printed all double excitations greater than 0.049062
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 216734
|
|||
|
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 0.3128739703 8.5137338146
|
|||
|
2 0.4999864140 13.6053224117
|
|||
|
3 0.5726375427 15.5822601879
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -112.732414624008015
|
|||
|
@@ 2 2 -112.545302180269758
|
|||
|
@@ 2 3 -112.472651051574303
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.5137 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1903 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1293 % / 0.6804 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.0682
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 5 | 125 | | 0.799618 |
|
|||
|
| 2 1 | 2 5 | 126 | | 0.543869 |
|
|||
|
| 2 1 | 3 5 | 127 | | -0.217540 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.022452 |
|
|||
|
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.019009 |
|
|||
|
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.023437 |
|
|||
|
| 1 1 2 1 | 50 21 1 4 | 205 186 | (-) 42015 | -0.018055 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9921
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199189
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017996
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.6053 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7347 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1933 % / 1.0720 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.8336
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 5 | 125 | | -0.565370 |
|
|||
|
| 2 1 | 2 5 | 126 | | 0.795149 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.035488 |
|
|||
|
| 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.023589 |
|
|||
|
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.027467 |
|
|||
|
| 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.031040 |
|
|||
|
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.023611 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9778
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198731
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022497
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.5823 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4802 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3317 % / 1.1881 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.0497
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 4 | 94 | | -0.787441 |
|
|||
|
| 2 1 | 2 4 | 95 | | -0.533636 |
|
|||
|
| 2 1 | 3 4 | 96 | | 0.226510 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.026770 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9782
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198474
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024656
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 108480
|
|||
|
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 0.3972454948 10.8095997841
|
|||
|
2 0.5246662999 14.2768962697
|
|||
|
3 0.6167175449 16.7817380636
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -112.648043099511639
|
|||
|
@@ 3 2 -112.520622294349437
|
|||
|
@@ 3 3 -112.428571049380125
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.8096 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.8475 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.1525 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2904
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 5 | 125 | | 0.897390 |
|
|||
|
| 3 1 | 2 5 | 126 | | 0.323415 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 29 22 1 4 | 29 187 | 42065 | -0.052695 |
|
|||
|
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.050265 |
|
|||
|
| 3 1 1 1 | 29 22 2 4 | 60 187 | 42096 | -0.060427 |
|
|||
|
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.058086 |
|
|||
|
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.070509 |
|
|||
|
| 1 1 3 1 | 34 21 1 4 | 205 186 | 42015 | 0.053485 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9644
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194779
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045398
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.2769 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.7671 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.2329 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7565
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 5 | 125 | | -0.340601 |
|
|||
|
| 3 1 | 2 5 | 126 | | 0.893129 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 26 23 3 4 | 88 188 | 42350 | -0.042310 |
|
|||
|
| 3 1 1 1 | 16 23 5 4 | 140 188 | 42402 | -0.049503 |
|
|||
|
| 4 1 2 1 | 16 23 1 4 | 171 188 | 42433 | -0.069541 |
|
|||
|
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.049164 |
|
|||
|
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.077435 |
|
|||
|
| 1 1 3 1 | 34 21 1 4 | 205 186 | 42015 | -0.049148 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9662
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195721
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041148
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.7817 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.9822 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.0178 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.9519
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 4 | 94 | | 0.824197 |
|
|||
|
| 3 1 | 2 4 | 95 | | 0.429443 |
|
|||
|
| 3 1 | 3 4 | 96 | | -0.194091 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.073767 |
|
|||
|
| 3 1 1 1 | 9 31 1 3 | 9 141 | 31649 | 0.050866 |
|
|||
|
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.055188 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9552
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193889
|
|||
|
|
|||
|
Printed all double excitations greater than 0.049062
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 216734
|
|||
|
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 0.3128739703 8.5137338146
|
|||
|
2 0.4999864140 13.6053224117
|
|||
|
3 0.5726375427 15.5822601879
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -112.732414624007973
|
|||
|
@@ 3 2 -112.545302180269786
|
|||
|
@@ 3 3 -112.472651051574260
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.5137 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1903 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1293 % / 0.6804 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.0682
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 5 | 125 | | 0.799618 |
|
|||
|
| 3 1 | 2 5 | 126 | | 0.543869 |
|
|||
|
| 3 1 | 3 5 | 127 | | -0.217540 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.022452 |
|
|||
|
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.019009 |
|
|||
|
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.023437 |
|
|||
|
| 1 1 3 1 | 34 21 1 4 | 205 186 | (-) 42015 | -0.018055 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9921
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199189
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017996
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.6053 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7347 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1933 % / 1.0720 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.8336
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 5 | 125 | | -0.565370 |
|
|||
|
| 3 1 | 2 5 | 126 | | 0.795149 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.023589 |
|
|||
|
| 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.035488 |
|
|||
|
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.027467 |
|
|||
|
| 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.031040 |
|
|||
|
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.023611 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9778
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198731
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022497
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.5823 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4802 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3317 % / 1.1881 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.0497
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 4 | 94 | | -0.787441 |
|
|||
|
| 3 1 | 2 4 | 95 | | -0.533636 |
|
|||
|
| 3 1 | 3 4 | 96 | | 0.226510 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | 0.026770 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9782
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198474
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024656
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 99072
|
|||
|
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 0.5757762499 15.6676687562
|
|||
|
2 0.5794149889 15.7666838808
|
|||
|
3 0.7308398436 19.8871637811
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -112.469512344347550
|
|||
|
@@ 4 2 -112.465873605359846
|
|||
|
@@ 4 3 -112.314448750655941
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.6677 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.3091 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.6909 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.1082
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 112 | | -0.562543 |
|
|||
|
| 2 3 | 2 1 | 113 | | -0.365996 |
|
|||
|
| 3 2 | 1 1 | 81 | | 0.562543 |
|
|||
|
| 3 2 | 2 1 | 82 | | 0.365996 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.014614 |
|
|||
|
| 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | 0.008865 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.014614 |
|
|||
|
| 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | -0.008865 |
|
|||
|
| 4 2 2 1 | 4 1 1 3 | 159 63 | 14171 | -0.007836 |
|
|||
|
| 4 2 2 1 | 9 1 1 3 | 164 63 | 14176 | 0.010799 |
|
|||
|
| 4 2 2 1 | 4 1 1 5 | 159 125 | 28183 | -0.018712 |
|
|||
|
| 4 2 2 1 | 11 1 1 5 | 166 125 | 28190 | -0.010383 |
|
|||
|
| 4 2 2 1 | 4 2 1 5 | 159 126 | 28409 | -0.015392 |
|
|||
|
| 4 2 2 1 | 11 2 1 5 | 166 126 | 28416 | -0.010310 |
|
|||
|
| 4 2 2 1 | 4 3 1 5 | 159 127 | 28635 | 0.009034 |
|
|||
|
| 1 2 3 1 | 40 1 1 3 | 211 63 | 14223 | 0.007836 |
|
|||
|
| 1 2 3 1 | 41 1 1 3 | 212 63 | 14224 | 0.010799 |
|
|||
|
| 1 2 3 1 | 40 1 1 5 | 211 125 | 28235 | 0.018712 |
|
|||
|
| 1 2 3 1 | 42 1 1 5 | 213 125 | 28237 | -0.010383 |
|
|||
|
| 1 2 3 1 | 40 2 1 5 | 211 126 | 28461 | 0.015392 |
|
|||
|
| 1 2 3 1 | 42 2 1 5 | 213 126 | 28463 | -0.010310 |
|
|||
|
| 1 2 3 1 | 40 3 1 5 | 211 127 | 28687 | -0.009034 |
|
|||
|
| 3 1 1 2 | 1 1 3 1 | 63 156 | 35093 | -0.007836 |
|
|||
|
| 3 1 1 2 | 1 1 5 1 | 125 156 | 35155 | -0.018712 |
|
|||
|
| 3 1 1 2 | 2 1 5 1 | 126 156 | 35156 | -0.015392 |
|
|||
|
| 3 1 1 2 | 3 1 5 1 | 127 156 | 35157 | 0.009034 |
|
|||
|
| 3 1 1 2 | 1 2 3 1 | 63 157 | 35319 | -0.010799 |
|
|||
|
| 3 1 1 2 | 1 3 5 1 | 125 158 | 35607 | 0.010383 |
|
|||
|
| 3 1 1 2 | 2 3 5 1 | 126 158 | 35608 | 0.010310 |
|
|||
|
| 3 1 1 2 | 1 20 3 1 | 63 175 | 39387 | -0.007836 |
|
|||
|
| 3 1 1 2 | 1 20 5 1 | 125 175 | 39449 | -0.018712 |
|
|||
|
| 3 1 1 2 | 2 20 5 1 | 126 175 | 39450 | -0.015392 |
|
|||
|
| 3 1 1 2 | 3 20 5 1 | 127 175 | 39451 | 0.009034 |
|
|||
|
| 3 1 1 2 | 1 25 3 1 | 63 180 | 40517 | 0.010799 |
|
|||
|
| 3 1 1 2 | 1 27 5 1 | 125 182 | 41031 | -0.010383 |
|
|||
|
| 3 1 1 2 | 2 27 5 1 | 126 182 | 41032 | -0.010310 |
|
|||
|
| 4 1 1 1 | 7 45 1 3 | 7 155 | 72951 | 0.012453 |
|
|||
|
| 4 1 1 1 | 8 45 1 3 | 8 155 | 72952 | 0.009762 |
|
|||
|
| 4 1 1 1 | 4 27 1 4 | 4 192 | 78202 | 0.011327 |
|
|||
|
| 4 1 1 1 | 6 27 1 4 | 6 192 | 78204 | -0.010689 |
|
|||
|
| 4 1 1 1 | 11 27 1 4 | 11 192 | 78209 | -0.008597 |
|
|||
|
| 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | 0.013741 |
|
|||
|
| 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | 0.010486 |
|
|||
|
| 4 1 1 1 | 14 27 4 4 | 62 192 | 78260 | -0.012453 |
|
|||
|
| 4 1 1 1 | 15 27 4 4 | 63 192 | 78261 | 0.011949 |
|
|||
|
| 4 1 1 1 | 1 27 5 4 | 65 192 | 78263 | 0.009973 |
|
|||
|
| 4 1 1 1 | 2 27 5 4 | 66 192 | 78264 | 0.012157 |
|
|||
|
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.031353 |
|
|||
|
| 4 1 1 1 | 4 28 1 4 | 4 193 | 78344 | 0.015314 |
|
|||
|
| 4 1 1 1 | 5 28 1 4 | 5 193 | 78345 | -0.023051 |
|
|||
|
| 4 1 1 1 | 8 28 1 4 | 8 193 | 78348 | 0.008339 |
|
|||
|
| 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | 0.021295 |
|
|||
|
| 4 1 1 1 | 10 30 2 4 | 26 195 | 78650 | 0.017365 |
|
|||
|
| 4 1 1 1 | 11 30 2 4 | 27 195 | 78651 | -0.019474 |
|
|||
|
| 4 1 1 1 | 14 30 2 4 | 30 195 | 78654 | 0.008111 |
|
|||
|
| 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | 0.018741 |
|
|||
|
| 4 1 1 1 | 9 30 4 4 | 57 195 | 78681 | 0.017365 |
|
|||
|
| 4 1 1 1 | 10 30 4 4 | 58 195 | 78682 | -0.014385 |
|
|||
|
| 4 1 1 1 | 1 46 1 5 | 1 266 | 88707 | -0.012453 |
|
|||
|
| 4 1 1 1 | 2 46 1 5 | 2 266 | 88708 | -0.011949 |
|
|||
|
| 4 1 1 1 | 4 46 1 5 | 4 266 | 88710 | -0.009973 |
|
|||
|
| 4 1 1 1 | 5 46 1 5 | 5 266 | 88711 | -0.012157 |
|
|||
|
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.031353 |
|
|||
|
| 4 1 1 1 | 6 46 4 5 | 54 266 | 88760 | -0.015314 |
|
|||
|
| 4 1 1 1 | 7 46 4 5 | 55 266 | 88761 | 0.023051 |
|
|||
|
| 4 1 1 1 | 10 46 4 5 | 58 266 | 88764 | -0.008339 |
|
|||
|
| 4 1 1 1 | 3 48 4 5 | 51 268 | 89041 | -0.011906 |
|
|||
|
| 4 1 1 1 | 4 48 4 5 | 52 268 | 89042 | 0.009029 |
|
|||
|
| 4 1 1 1 | 6 48 4 5 | 54 268 | 89044 | -0.009762 |
|
|||
|
| 4 1 1 1 | 7 48 4 5 | 55 268 | 89045 | -0.008805 |
|
|||
|
| 4 1 1 1 | 2 51 2 5 | 18 271 | 89434 | 0.010562 |
|
|||
|
| 4 1 1 1 | 5 55 5 5 | 69 275 | 90053 | 0.009661 |
|
|||
|
| 4 1 1 1 | 10 55 5 5 | 74 275 | 90058 | 0.009654 |
|
|||
|
| 3 1 2 1 | 30 32 1 4 | 110 197 | 79018 | -0.010562 |
|
|||
|
| 3 1 2 1 | 5 45 1 5 | 85 265 | 88649 | -0.011327 |
|
|||
|
| 3 1 2 1 | 7 45 1 5 | 87 265 | 88651 | 0.010689 |
|
|||
|
| 3 1 2 1 | 12 45 1 5 | 92 265 | 88656 | 0.008597 |
|
|||
|
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.031353 |
|
|||
|
| 3 1 2 1 | 5 46 1 5 | 85 266 | 88791 | -0.012760 |
|
|||
|
| 3 1 2 1 | 6 46 1 5 | 86 266 | 88792 | 0.027959 |
|
|||
|
| 3 1 2 1 | 9 46 1 5 | 89 266 | 88795 | -0.012113 |
|
|||
|
| 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | -0.018741 |
|
|||
|
| 3 1 2 1 | 27 48 1 5 | 107 268 | 89097 | -0.017365 |
|
|||
|
| 3 1 2 1 | 28 48 1 5 | 108 268 | 89098 | 0.014385 |
|
|||
|
| 2 1 3 1 | 7 44 1 3 | 118 154 | 72920 | -0.012453 |
|
|||
|
| 2 1 3 1 | 8 44 1 3 | 119 154 | 72921 | -0.009762 |
|
|||
|
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.031353 |
|
|||
|
| 2 1 3 1 | 4 27 1 4 | 115 192 | 78313 | 0.012760 |
|
|||
|
| 2 1 3 1 | 5 27 1 4 | 116 192 | 78314 | -0.027959 |
|
|||
|
| 2 1 3 1 | 8 27 1 4 | 119 192 | 78317 | 0.012113 |
|
|||
|
| 2 1 3 1 | 1 29 1 4 | 112 194 | 78594 | 0.011906 |
|
|||
|
| 2 1 3 1 | 2 29 1 4 | 113 194 | 78595 | -0.009029 |
|
|||
|
| 2 1 3 1 | 4 29 1 4 | 115 194 | 78597 | -0.009762 |
|
|||
|
| 2 1 3 1 | 5 29 1 4 | 116 194 | 78598 | 0.008805 |
|
|||
|
| 2 1 3 1 | 19 36 1 4 | 130 201 | 79606 | -0.009661 |
|
|||
|
| 2 1 3 1 | 24 36 1 4 | 135 201 | 79611 | -0.009654 |
|
|||
|
| 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | -0.013741 |
|
|||
|
| 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | -0.010486 |
|
|||
|
| 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | -0.021295 |
|
|||
|
| 2 1 3 1 | 27 48 1 5 | 138 268 | 89128 | -0.017365 |
|
|||
|
| 2 1 3 1 | 28 48 1 5 | 139 268 | 89129 | 0.019474 |
|
|||
|
| 2 1 3 1 | 31 48 1 5 | 142 268 | 89132 | -0.008111 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9601
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196274
|
|||
|
|
|||
|
Printed all double excitations greater than 0.007685
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.7667 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.0860 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.9140 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.9886
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 112 | | 0.561892 |
|
|||
|
| 2 3 | 2 1 | 113 | | 0.358553 |
|
|||
|
| 3 2 | 1 1 | 81 | | 0.561892 |
|
|||
|
| 3 2 | 2 1 | 82 | | 0.358553 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.071856 |
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.063883 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.063883 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9497
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193996
|
|||
|
|
|||
|
Printed all double excitations greater than 0.048637
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.8872 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.7836 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.2164 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.5857
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 112 | | -0.239466 |
|
|||
|
| 2 3 | 2 1 | 113 | | 0.324853 |
|
|||
|
| 3 2 | 1 1 | 81 | | -0.239466 |
|
|||
|
| 3 2 | 2 1 | 82 | | 0.324853 |
|
|||
|
| 4 1 | 1 5 | 65 | | 0.769048 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.074735 |
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.073521 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.073521 |
|
|||
|
| 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.095436 |
|
|||
|
| 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | -0.058923 |
|
|||
|
| 4 1 1 1 | 16 44 4 3 | 64 154 | 72866 | 0.063516 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9748
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192649
|
|||
|
|
|||
|
Printed all double excitations greater than 0.053727
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 198002
|
|||
|
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 0.5461786275 14.8622764799
|
|||
|
2 0.5696828392 15.5018586164
|
|||
|
3 0.7238763869 19.6976784834
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -112.499109966801683
|
|||
|
@@ 4 2 -112.475605755048733
|
|||
|
@@ 4 3 -112.321412207428054
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.8623 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0498 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1742 % / 0.7759 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.2099
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 112 | | 0.551763 |
|
|||
|
| 2 3 | 2 1 | 113 | | 0.380601 |
|
|||
|
| 3 2 | 1 1 | 81 | | 0.551763 |
|
|||
|
| 3 2 | 2 1 | 82 | | 0.380601 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.005851 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.005851 |
|
|||
|
| 4 2 2 1 | 9 1 1 3 | 164 63 | (-) 14176 | -0.004264 |
|
|||
|
| 4 2 2 1 | 4 1 1 5 | 159 125 | (-) 28183 | -0.005331 |
|
|||
|
| 4 2 2 1 | 5 1 1 5 | 160 125 | (-) 28184 | -0.004196 |
|
|||
|
| 4 2 2 1 | 2 2 1 5 | 157 126 | (-) 28407 | -0.005138 |
|
|||
|
| 4 2 2 1 | 4 2 1 5 | 159 126 | (-) 28409 | -0.004771 |
|
|||
|
| 1 2 3 1 | 41 1 1 3 | 212 63 | (-) 14224 | -0.005289 |
|
|||
|
| 1 2 3 1 | 41 2 1 3 | 212 64 | (-) 14450 | -0.003928 |
|
|||
|
| 1 2 3 1 | 40 1 1 5 | 211 125 | (-) 28235 | -0.008345 |
|
|||
|
| 1 2 3 1 | 42 1 1 5 | 213 125 | (-) 28237 | 0.005093 |
|
|||
|
| 1 2 3 1 | 40 2 1 5 | 211 126 | (-) 28461 | -0.006850 |
|
|||
|
| 1 2 3 1 | 42 2 1 5 | 213 126 | (-) 28463 | 0.005078 |
|
|||
|
| 1 2 3 1 | 40 3 1 5 | 211 127 | (-) 28687 | 0.004021 |
|
|||
|
| 3 1 1 2 | 1 1 5 1 | 125 156 | (-) 35155 | 0.008345 |
|
|||
|
| 3 1 1 2 | 2 1 5 1 | 126 156 | (-) 35156 | 0.006850 |
|
|||
|
| 3 1 1 2 | 3 1 5 1 | 127 156 | (-) 35157 | -0.004021 |
|
|||
|
| 3 1 1 2 | 1 2 3 1 | 63 157 | (-) 35319 | 0.005289 |
|
|||
|
| 3 1 1 2 | 2 2 3 1 | 64 157 | (-) 35320 | 0.003928 |
|
|||
|
| 3 1 1 2 | 1 3 5 1 | 125 158 | (-) 35607 | -0.005093 |
|
|||
|
| 3 1 1 2 | 2 3 5 1 | 126 158 | (-) 35608 | -0.005078 |
|
|||
|
| 3 1 1 2 | 2 18 5 1 | 126 173 | (-) 38998 | 0.005138 |
|
|||
|
| 3 1 1 2 | 1 20 5 1 | 125 175 | (-) 39449 | -0.005331 |
|
|||
|
| 3 1 1 2 | 2 20 5 1 | 126 175 | (-) 39450 | -0.004771 |
|
|||
|
| 3 1 1 2 | 1 21 5 1 | 125 176 | (-) 39675 | 0.004196 |
|
|||
|
| 3 1 1 2 | 1 25 3 1 | 63 180 | (-) 40517 | -0.004264 |
|
|||
|
| 4 1 1 1 | 4 27 1 4 | 4 192 | (+) 78202 | 0.004850 |
|
|||
|
| 4 1 1 1 | 4 27 1 4 | 4 192 | (-) 78202 | -0.005480 |
|
|||
|
| 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | 0.005071 |
|
|||
|
| 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | 0.004100 |
|
|||
|
| 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | 0.004652 |
|
|||
|
| 4 1 1 1 | 12 27 4 4 | 60 192 | (-) 78258 | -0.005951 |
|
|||
|
| 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | 0.005306 |
|
|||
|
| 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | -0.005037 |
|
|||
|
| 4 1 1 1 | 14 27 4 4 | 62 192 | (-) 78260 | 0.006049 |
|
|||
|
| 4 1 1 1 | 15 27 4 4 | 63 192 | (+) 78261 | 0.006388 |
|
|||
|
| 4 1 1 1 | 15 27 4 4 | 63 192 | (-) 78261 | -0.005897 |
|
|||
|
| 4 1 1 1 | 1 27 5 4 | 65 192 | (-) 78263 | -0.004425 |
|
|||
|
| 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | 0.004485 |
|
|||
|
| 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | -0.005779 |
|
|||
|
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | -0.010834 |
|
|||
|
| 4 1 1 1 | 4 28 1 4 | 4 193 | (-) 78344 | -0.004683 |
|
|||
|
| 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | -0.007223 |
|
|||
|
| 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | 0.009888 |
|
|||
|
| 4 1 1 1 | 6 28 1 4 | 6 193 | (+) 78346 | -0.004452 |
|
|||
|
| 4 1 1 1 | 8 28 1 4 | 8 193 | (-) 78348 | -0.003923 |
|
|||
|
| 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | -0.010072 |
|
|||
|
| 4 1 1 1 | 10 30 2 4 | 26 195 | (-) 78650 | -0.006738 |
|
|||
|
| 4 1 1 1 | 11 30 2 4 | 27 195 | (-) 78651 | 0.009209 |
|
|||
|
| 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | -0.007914 |
|
|||
|
| 4 1 1 1 | 9 30 4 4 | 57 195 | (-) 78681 | -0.008115 |
|
|||
|
| 4 1 1 1 | 10 30 4 4 | 58 195 | (-) 78682 | 0.007345 |
|
|||
|
| 4 1 1 1 | 7 32 2 4 | 23 197 | (-) 78931 | 0.003986 |
|
|||
|
| 4 1 1 1 | 1 46 1 5 | 1 266 | (-) 88707 | -0.006049 |
|
|||
|
| 4 1 1 1 | 2 46 1 5 | 2 266 | (+) 88708 | 0.006388 |
|
|||
|
| 4 1 1 1 | 2 46 1 5 | 2 266 | (-) 88708 | -0.005897 |
|
|||
|
| 4 1 1 1 | 4 46 1 5 | 4 266 | (-) 88710 | -0.004425 |
|
|||
|
| 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | 0.004485 |
|
|||
|
| 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | -0.005779 |
|
|||
|
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.010834 |
|
|||
|
| 4 1 1 1 | 6 46 4 5 | 54 266 | (-) 88760 | -0.004683 |
|
|||
|
| 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | 0.009888 |
|
|||
|
| 4 1 1 1 | 10 46 4 5 | 58 266 | (-) 88764 | -0.003923 |
|
|||
|
| 4 1 1 1 | 3 48 4 5 | 51 268 | (+) 89041 | 0.004395 |
|
|||
|
| 4 1 1 1 | 3 48 4 5 | 51 268 | (-) 89041 | -0.006357 |
|
|||
|
| 4 1 1 1 | 4 48 4 5 | 52 268 | (-) 89042 | 0.004919 |
|
|||
|
| 4 1 1 1 | 6 48 4 5 | 54 268 | (-) 89044 | -0.004820 |
|
|||
|
| 4 1 1 1 | 7 48 4 5 | 55 268 | (+) 89045 | 0.004832 |
|
|||
|
| 4 1 1 1 | 7 48 4 5 | 55 268 | (-) 89045 | -0.004665 |
|
|||
|
| 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | 0.007223 |
|
|||
|
| 4 1 1 1 | 6 53 5 5 | 70 273 | (+) 89770 | 0.004452 |
|
|||
|
| 4 1 1 1 | 5 55 5 5 | 69 275 | (-) 90053 | 0.005101 |
|
|||
|
| 4 1 1 1 | 10 55 5 5 | 74 275 | (-) 90058 | 0.004998 |
|
|||
|
| 3 1 2 1 | 5 45 1 5 | 85 265 | (+) 88649 | 0.004850 |
|
|||
|
| 3 1 2 1 | 5 45 1 5 | 85 265 | (-) 88649 | -0.005480 |
|
|||
|
| 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | 0.005071 |
|
|||
|
| 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | 0.004100 |
|
|||
|
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.015005 |
|
|||
|
| 3 1 2 1 | 5 46 1 5 | 85 266 | (-) 88791 | -0.005727 |
|
|||
|
| 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | 0.014085 |
|
|||
|
| 3 1 2 1 | 7 46 1 5 | 87 266 | (-) 88793 | 0.004144 |
|
|||
|
| 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | -0.005710 |
|
|||
|
| 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | -0.007914 |
|
|||
|
| 3 1 2 1 | 27 48 1 5 | 107 268 | (-) 89097 | -0.008115 |
|
|||
|
| 3 1 2 1 | 28 48 1 5 | 108 268 | (-) 89098 | 0.007345 |
|
|||
|
| 3 1 2 1 | 24 50 1 5 | 104 270 | (-) 89378 | 0.003986 |
|
|||
|
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.015005 |
|
|||
|
| 2 1 3 1 | 4 27 1 4 | 115 192 | (-) 78313 | -0.005727 |
|
|||
|
| 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | 0.014085 |
|
|||
|
| 2 1 3 1 | 6 27 1 4 | 117 192 | (-) 78315 | 0.004144 |
|
|||
|
| 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | -0.005710 |
|
|||
|
| 2 1 3 1 | 1 29 1 4 | 112 194 | (+) 78594 | 0.004395 |
|
|||
|
| 2 1 3 1 | 1 29 1 4 | 112 194 | (-) 78594 | -0.006357 |
|
|||
|
| 2 1 3 1 | 2 29 1 4 | 113 194 | (-) 78595 | 0.004919 |
|
|||
|
| 2 1 3 1 | 4 29 1 4 | 115 194 | (-) 78597 | 0.004820 |
|
|||
|
| 2 1 3 1 | 5 29 1 4 | 116 194 | (+) 78598 | 0.004832 |
|
|||
|
| 2 1 3 1 | 5 29 1 4 | 116 194 | (-) 78598 | -0.004665 |
|
|||
|
| 2 1 3 1 | 19 36 1 4 | 130 201 | (-) 79606 | 0.005101 |
|
|||
|
| 2 1 3 1 | 24 36 1 4 | 135 201 | (-) 79611 | 0.004998 |
|
|||
|
| 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | 0.004652 |
|
|||
|
| 2 1 3 1 | 30 45 1 5 | 141 265 | (-) 88705 | -0.005951 |
|
|||
|
| 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | 0.005306 |
|
|||
|
| 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | -0.005037 |
|
|||
|
| 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | -0.010072 |
|
|||
|
| 2 1 3 1 | 27 48 1 5 | 138 268 | (-) 89128 | -0.006738 |
|
|||
|
| 2 1 3 1 | 28 48 1 5 | 139 268 | (-) 89129 | 0.009209 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9503
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199048
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.003899
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.5019 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3314 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2010 % / 1.4677 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.6766
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 112 | | 0.567277 |
|
|||
|
| 2 3 | 2 1 | 113 | | 0.370555 |
|
|||
|
| 3 2 | 1 1 | 81 | | -0.567277 |
|
|||
|
| 3 2 | 2 1 | 82 | | -0.370555 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.036592 |
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.032621 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.032621 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9600
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198324
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025835
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.6977 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7835 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1679 % / 1.0486 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.0113
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 5 | 65 | | 0.957292 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.027605 |
|
|||
|
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | -0.035083 |
|
|||
|
| 4 1 1 1 | 5 44 5 3 | 69 154 | (-) 72871 | -0.026434 |
|
|||
|
| 4 1 1 1 | 8 45 1 3 | 8 155 | (-) 72952 | 0.026619 |
|
|||
|
| 2 1 3 1 | 8 44 1 3 | 119 154 | (-) 72921 | 0.026619 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9594
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198780
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022059
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 337
|
|||
|
Number of t2 amplitudes : 118408
|
|||
|
Total number of amplitudes in ccsd : 118745
|
|||
|
|
|||
|
Iter. 1: Coupled cluster RSTAR energy : -113.0452885942900281
|
|||
|
Iter. 1: Coupled cluster CC3 energy : -113.0593125227866125
|
|||
|
Iter. 2: Coupled cluster CC3 energy : -113.0590475148254939
|
|||
|
Iter. 3: Coupled cluster CC3 energy : -113.0593902027875401
|
|||
|
Iter. 4: Coupled cluster CC3 energy : -113.0594512999888650
|
|||
|
Iter. 5: Coupled cluster CC3 energy : -113.0594407584081438
|
|||
|
Iter. 6: Coupled cluster CC3 energy : -113.0594421478933498
|
|||
|
Iter. 7: Coupled cluster CC3 energy : -113.0594421790753188
|
|||
|
Iter. 8: Coupled cluster CC3 energy : -113.0594421528790718
|
|||
|
Iter. 9: Coupled cluster CC3 energy : -113.0594421338168019
|
|||
|
Iter. 10: Coupled cluster CC3 energy : -113.0594421332529009
|
|||
|
|
|||
|
CC3 energy converged to within 0.10D-07 is -113.059442133253
|
|||
|
Final 2-norm of the CC vector function: 1.70101130D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -112.6080984125
|
|||
|
|
|||
|
Total RSTAR energy: -113.0452885943
|
|||
|
|
|||
|
Total CC3 energy: -113.0594421333
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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: 118745
|
|||
|
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= 0.644089
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4538835252 12.3507989916
|
|||
|
2 0.4944385821 13.4543582246
|
|||
|
3 0.6390078389 17.3882878165
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -112.605558608023586
|
|||
|
@@ 1 2 -112.565003551194494
|
|||
|
@@ 1 3 -112.420434294387704
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.3508 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.4766 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.5234 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.7854
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 5 | 221 | | 0.953153 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.076310 |
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.083897 |
|
|||
|
| 1 1 1 1 | 7 1 5 5 | 227 221 | 25872 | 0.061517 |
|
|||
|
| 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | -0.092556 |
|
|||
|
| 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | -0.092556 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9707
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193367
|
|||
|
|
|||
|
Printed all double excitations greater than 0.051082
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.4544 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.9665 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.0335 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3436
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 5 | 222 | | 0.957488 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.062245 |
|
|||
|
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | 0.103740 |
|
|||
|
| 1 1 1 1 | 7 2 5 5 | 227 222 | 25873 | 0.072009 |
|
|||
|
| 2 1 2 1 | 2 2 1 5 | 277 222 | 38448 | -0.059343 |
|
|||
|
| 3 1 3 1 | 2 2 1 5 | 308 222 | 47500 | -0.059343 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9714
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194902
|
|||
|
|
|||
|
Printed all double excitations greater than 0.044871
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.3883 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.2362 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.7638 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.7127
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 3 5 | 223 | | 0.885731 |
|
|||
|
| 2 2 | 1 1 | 276 | | -0.201976 |
|
|||
|
| 3 3 | 1 1 | 307 | | -0.201976 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.064921 |
|
|||
|
| 1 1 1 1 | 3 2 5 5 | 223 222 | 24975 | 0.088013 |
|
|||
|
| 1 1 1 1 | 7 3 5 5 | 227 223 | 25874 | 0.063206 |
|
|||
|
| 2 1 2 1 | 2 3 1 5 | 277 223 | 38449 | -0.088373 |
|
|||
|
| 3 1 3 1 | 2 3 1 5 | 308 223 | 47501 | -0.088373 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9475
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193118
|
|||
|
|
|||
|
Printed all double excitations greater than 0.052015
|
|||
|
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= 0.639008
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.453892 12.351040
|
|||
|
2 0.494444 13.454512
|
|||
|
3 0.639015 17.388490
|
|||
|
|
|||
|
Converged root to diff. -0.000007 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 3 -112.420426877479485
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.3510 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.4766 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.5234 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.7854
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 5 | 221 | | 0.953153 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.076310 |
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.083898 |
|
|||
|
| 1 1 1 1 | 7 1 5 5 | 227 221 | 25872 | 0.061517 |
|
|||
|
| 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | -0.092556 |
|
|||
|
| 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | -0.092556 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9707
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193367
|
|||
|
|
|||
|
Printed all double excitations greater than 0.051082
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.4545 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.9665 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.0335 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3436
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 5 | 222 | | 0.957487 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.062246 |
|
|||
|
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | 0.103740 |
|
|||
|
| 1 1 1 1 | 7 2 5 5 | 227 222 | 25873 | 0.072008 |
|
|||
|
| 2 1 2 1 | 2 2 1 5 | 277 222 | 38448 | -0.059343 |
|
|||
|
| 3 1 3 1 | 2 2 1 5 | 308 222 | 47500 | -0.059343 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9714
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194902
|
|||
|
|
|||
|
Printed all double excitations greater than 0.044871
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.3885 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.2362 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.7638 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.7127
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 3 5 | 223 | | 0.885731 |
|
|||
|
| 2 2 | 1 1 | 276 | | -0.201976 |
|
|||
|
| 3 3 | 1 1 | 307 | | -0.201976 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.064921 |
|
|||
|
| 1 1 1 1 | 3 2 5 5 | 223 222 | 24975 | 0.088013 |
|
|||
|
| 1 1 1 1 | 7 3 5 5 | 227 223 | 25874 | 0.063206 |
|
|||
|
| 2 1 2 1 | 2 3 1 5 | 277 223 | 38449 | -0.088373 |
|
|||
|
| 3 1 3 1 | 2 3 1 5 | 308 223 | 47501 | -0.088373 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9475
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193118
|
|||
|
|
|||
|
Printed all double excitations greater than 0.052015
|
|||
|
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= 0.494444
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.454275 12.361458
|
|||
|
2 0.494705 13.461606
|
|||
|
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= 0.494705
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.454275 12.361447
|
|||
|
2 0.494705 13.461599
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 2 -112.564737463209937
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.3614 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.5514 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.4486 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.8088
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 5 | 221 | | 0.953539 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.075442 |
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.083378 |
|
|||
|
| 1 1 1 1 | 7 1 5 5 | 227 221 | 25872 | 0.061409 |
|
|||
|
| 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | -0.091910 |
|
|||
|
| 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | -0.091910 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9708
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193444
|
|||
|
|
|||
|
Printed all double excitations greater than 0.050788
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.4616 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.0107 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.9893 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3638
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 5 | 222 | | 0.957660 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.061876 |
|
|||
|
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | 0.103277 |
|
|||
|
| 1 1 1 1 | 7 2 5 5 | 227 222 | 25873 | 0.071940 |
|
|||
|
| 2 1 2 1 | 2 2 1 5 | 277 222 | 38448 | -0.058883 |
|
|||
|
| 3 1 3 1 | 2 2 1 5 | 308 222 | 47500 | -0.058883 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9715
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194947
|
|||
|
|
|||
|
Printed all double excitations greater than 0.044674
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.454275
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.454375 12.364186
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.454375
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.454375 12.364182
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 1 -112.605066799040927
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.3642 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.5691 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.4309 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.8144
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 5 | 221 | | 0.953626 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.075223 |
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.083239 |
|
|||
|
| 1 1 1 1 | 7 1 5 5 | 227 221 | 25872 | 0.061383 |
|
|||
|
| 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | -0.091753 |
|
|||
|
| 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | -0.091753 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9709
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193462
|
|||
|
|
|||
|
Printed all double excitations greater than 0.050718
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 237153
|
|||
|
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= 0.514534
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4249977454 11.5647769395
|
|||
|
2 0.4616396269 12.5618532552
|
|||
|
3 0.5146825486 14.0052245759
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -112.634444387812721
|
|||
|
@@ 1 2 -112.597802506313229
|
|||
|
@@ 1 3 -112.544759584659516
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.5648 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6763 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2487 % / 1.0750 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.6340
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 5 | 221 | | 0.851254 |
|
|||
|
| 1 1 | 2 5 | 222 | | -0.473480 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 7 1 5 5 | 227 221 | (-) 25872 | 0.024761 |
|
|||
|
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | -0.037992 |
|
|||
|
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | -0.037992 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9759
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198672
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023010
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.5619 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6427 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2043 % / 1.1529 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.5251
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 5 | 221 | | 0.452652 |
|
|||
|
| 1 1 | 2 5 | 222 | | 0.847655 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.048892 |
|
|||
|
| 1 1 1 1 | 7 2 5 5 | 227 222 | (-) 25873 | 0.029131 |
|
|||
|
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | -0.024227 |
|
|||
|
| 2 1 2 1 | 2 2 1 5 | 277 222 | (-) 38448 | -0.028110 |
|
|||
|
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | -0.024227 |
|
|||
|
| 3 1 3 1 | 2 2 1 5 | 308 222 | (-) 47500 | -0.028110 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9641
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198638
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023300
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.0052 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9406 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3812 % / 0.6782 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.6640
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 276 | | 0.537763 |
|
|||
|
| 2 2 | 2 1 | 277 | | 0.381737 |
|
|||
|
| 3 3 | 1 1 | 307 | | 0.537763 |
|
|||
|
| 3 3 | 2 1 | 308 | | 0.381737 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | 0.024599 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9330
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198938
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020586
|
|||
|
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= 0.514683
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.424998 11.564773
|
|||
|
2 0.461640 12.561852
|
|||
|
3 0.514683 14.005227
|
|||
|
|
|||
|
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 -112.544759490244573
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.5648 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6763 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2487 % / 1.0750 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.6340
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 5 | 221 | | 0.851254 |
|
|||
|
| 1 1 | 2 5 | 222 | | -0.473480 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 7 1 5 5 | 227 221 | (-) 25872 | 0.024761 |
|
|||
|
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | -0.037992 |
|
|||
|
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | -0.037992 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9759
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198672
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023010
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.5619 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6427 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2043 % / 1.1529 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.5251
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 5 | 221 | | 0.452652 |
|
|||
|
| 1 1 | 2 5 | 222 | | 0.847655 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.048892 |
|
|||
|
| 1 1 1 1 | 7 2 5 5 | 227 222 | (-) 25873 | 0.029131 |
|
|||
|
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | -0.024227 |
|
|||
|
| 2 1 2 1 | 2 2 1 5 | 277 222 | (-) 38448 | -0.028110 |
|
|||
|
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | -0.024227 |
|
|||
|
| 3 1 3 1 | 2 2 1 5 | 308 222 | (-) 47500 | -0.028110 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9641
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198638
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023300
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.0052 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9406 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3812 % / 0.6782 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.6640
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 276 | | 0.537763 |
|
|||
|
| 2 2 | 2 1 | 277 | | 0.381737 |
|
|||
|
| 3 3 | 1 1 | 307 | | 0.537763 |
|
|||
|
| 3 3 | 2 1 | 308 | | 0.381737 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | 0.024599 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9330
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198938
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020586
|
|||
|
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= 0.461640
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.425105 11.567688
|
|||
|
2 0.461719 12.564026
|
|||
|
|
|||
|
Converged root to diff. -0.000080 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 2 -112.597722675719055
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.5677 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6802 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2479 % / 1.0720 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.6468
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 5 | 221 | | 0.851072 |
|
|||
|
| 1 1 | 2 5 | 222 | | -0.473852 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 7 1 5 5 | 227 221 | (-) 25872 | 0.024731 |
|
|||
|
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | -0.037917 |
|
|||
|
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | -0.037917 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9759
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198676
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022977
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.5640 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6461 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2037 % / 1.1502 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.5358
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 5 | 221 | | 0.453351 |
|
|||
|
| 1 1 | 2 5 | 222 | | 0.847304 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.048787 |
|
|||
|
| 1 1 1 1 | 7 2 5 5 | 227 222 | (-) 25873 | 0.029106 |
|
|||
|
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | -0.024210 |
|
|||
|
| 2 1 2 1 | 2 2 1 5 | 277 222 | (-) 38448 | -0.028053 |
|
|||
|
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | -0.024210 |
|
|||
|
| 3 1 3 1 | 2 2 1 5 | 308 222 | (-) 47500 | -0.028053 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9641
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198641
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023271
|
|||
|
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.425105
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.425185 11.569883
|
|||
|
|
|||
|
Converged root to diff. -0.000081 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 1 -112.634256737693704
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.5699 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6834 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2473 % / 1.0693 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.6577
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 5 | 221 | | 0.851096 |
|
|||
|
| 1 1 | 2 5 | 222 | | -0.473837 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 7 1 5 5 | 227 221 | (-) 25872 | 0.024716 |
|
|||
|
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | -0.037853 |
|
|||
|
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | -0.037853 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9759
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198679
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022948
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 108480
|
|||
|
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= 0.616718
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3935055113 10.7078296561
|
|||
|
2 0.5206173816 14.1667195958
|
|||
|
3 0.6134911289 16.6939428170
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -112.665936621973941
|
|||
|
@@ 2 2 -112.538824751700673
|
|||
|
@@ 2 3 -112.445951004385790
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.7078 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.6750 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.3250 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.8484
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 5 | 125 | | 0.895923 |
|
|||
|
| 2 1 | 2 5 | 126 | | 0.312132 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.058488 |
|
|||
|
| 2 1 1 1 | 29 22 1 4 | 29 187 | 42065 | -0.070383 |
|
|||
|
| 2 1 1 1 | 29 22 2 4 | 60 187 | 42096 | -0.061952 |
|
|||
|
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.068339 |
|
|||
|
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.077929 |
|
|||
|
| 1 1 2 1 | 50 21 1 4 | 205 186 | 42015 | 0.055709 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9624
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193572
|
|||
|
|
|||
|
Printed all double excitations greater than 0.050299
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.1667 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.7412 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.2588 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2445
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 5 | 125 | | -0.329834 |
|
|||
|
| 2 1 | 2 5 | 126 | | 0.892132 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 26 23 3 4 | 88 188 | 42350 | -0.046152 |
|
|||
|
| 2 1 1 1 | 16 23 5 4 | 140 188 | 42402 | -0.080259 |
|
|||
|
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.058992 |
|
|||
|
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.088099 |
|
|||
|
| 1 1 2 1 | 50 21 1 4 | 205 186 | 42015 | -0.051366 |
|
|||
|
| 1 1 2 1 | 16 23 1 4 | 171 188 | 42433 | -0.057503 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9646
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194670
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045864
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.6939 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.5822 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.4178 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.2984
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 4 | 94 | | 0.811088 |
|
|||
|
| 2 1 | 2 4 | 95 | | 0.428359 |
|
|||
|
| 2 1 | 3 4 | 96 | | -0.194533 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.071245 |
|
|||
|
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.092358 |
|
|||
|
| 1 1 2 1 | 49 30 1 3 | 204 140 | 31618 | 0.064640 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9471
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191397
|
|||
|
|
|||
|
Printed all double excitations greater than 0.058027
|
|||
|
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= 0.613491
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.393512 10.708002
|
|||
|
2 0.520623 14.166883
|
|||
|
3 0.613494 16.694028
|
|||
|
|
|||
|
Converged root to diff. -0.000003 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 3 -112.445947865708959
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.7080 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.6750 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.3250 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.8484
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 5 | 125 | | 0.895921 |
|
|||
|
| 2 1 | 2 5 | 126 | | 0.312137 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.058488 |
|
|||
|
| 2 1 1 1 | 29 22 1 4 | 29 187 | 42065 | -0.070382 |
|
|||
|
| 2 1 1 1 | 29 22 2 4 | 60 187 | 42096 | -0.061952 |
|
|||
|
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.068338 |
|
|||
|
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.077928 |
|
|||
|
| 1 1 2 1 | 50 21 1 4 | 205 186 | 42015 | 0.055709 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9624
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193572
|
|||
|
|
|||
|
Printed all double excitations greater than 0.050299
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.1669 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.7412 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.2588 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2445
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 5 | 125 | | -0.329831 |
|
|||
|
| 2 1 | 2 5 | 126 | | 0.892133 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 26 23 3 4 | 88 188 | 42350 | -0.046152 |
|
|||
|
| 2 1 1 1 | 16 23 5 4 | 140 188 | 42402 | -0.080259 |
|
|||
|
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.058991 |
|
|||
|
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.088099 |
|
|||
|
| 1 1 2 1 | 50 21 1 4 | 205 186 | 42015 | -0.051366 |
|
|||
|
| 1 1 2 1 | 16 23 1 4 | 171 188 | 42433 | -0.057504 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9646
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194670
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045864
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.6940 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.5847 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.4153 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.2989
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 4 | 94 | | 0.811103 |
|
|||
|
| 2 1 | 2 4 | 95 | | 0.428359 |
|
|||
|
| 2 1 | 3 4 | 96 | | -0.194527 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.071223 |
|
|||
|
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.092335 |
|
|||
|
| 1 1 2 1 | 49 30 1 3 | 204 140 | 31618 | 0.064627 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9471
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191400
|
|||
|
|
|||
|
Printed all double excitations greater than 0.058018
|
|||
|
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= 0.520623
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.393716 10.713561
|
|||
|
2 0.520827 14.172425
|
|||
|
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= 0.520827
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.393716 10.713551
|
|||
|
2 0.520827 14.172416
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 2 -112.538615421665639
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.7136 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.7092 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.2908 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.8595
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 5 | 125 | | 0.896008 |
|
|||
|
| 2 1 | 2 5 | 126 | | 0.312352 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.058304 |
|
|||
|
| 2 1 1 1 | 29 22 1 4 | 29 187 | 42065 | -0.070113 |
|
|||
|
| 2 1 1 1 | 29 22 2 4 | 60 187 | 42096 | -0.061680 |
|
|||
|
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.067913 |
|
|||
|
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.077665 |
|
|||
|
| 1 1 2 1 | 50 21 1 4 | 205 186 | 42015 | 0.055660 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9624
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193607
|
|||
|
|
|||
|
Printed all double excitations greater than 0.050163
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.1724 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.7767 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.2233 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2597
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 5 | 125 | | -0.329986 |
|
|||
|
| 2 1 | 2 5 | 126 | | 0.892236 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 26 23 3 4 | 88 188 | 42350 | -0.046040 |
|
|||
|
| 2 1 1 1 | 16 23 5 4 | 140 188 | 42402 | -0.079976 |
|
|||
|
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.058519 |
|
|||
|
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.087657 |
|
|||
|
| 1 1 2 1 | 50 21 1 4 | 205 186 | 42015 | -0.051295 |
|
|||
|
| 1 1 2 1 | 16 23 1 4 | 171 188 | 42433 | -0.057284 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9646
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194707
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045709
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.393716
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.393976 10.720619
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.393976
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.393975 10.720607
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 1 -112.665467051965038
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.7206 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.7516 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.2484 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.8735
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 5 | 125 | | 0.896150 |
|
|||
|
| 2 1 | 2 5 | 126 | | 0.312527 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.058049 |
|
|||
|
| 2 1 1 1 | 29 22 1 4 | 29 187 | 42065 | -0.069776 |
|
|||
|
| 2 1 1 1 | 29 22 2 4 | 60 187 | 42096 | -0.061356 |
|
|||
|
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.067426 |
|
|||
|
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.077354 |
|
|||
|
| 1 1 2 1 | 50 21 1 4 | 205 186 | 42015 | 0.055605 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9625
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193651
|
|||
|
|
|||
|
Printed all double excitations greater than 0.049994
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 216734
|
|||
|
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= 0.572638
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3110457333 8.4639849569
|
|||
|
2 0.4960502345 13.4982135176
|
|||
|
3 0.5711456376 15.5416633853
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -112.748396399910007
|
|||
|
@@ 2 2 -112.563391898781305
|
|||
|
@@ 2 3 -112.488296495626997
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.4640 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0194 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1536 % / 0.8270 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.0487
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 5 | 125 | | 0.802655 |
|
|||
|
| 2 1 | 2 5 | 126 | | 0.539031 |
|
|||
|
| 2 1 | 3 5 | 127 | | -0.215395 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.026357 |
|
|||
|
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.022224 |
|
|||
|
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.025823 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9915
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199017
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019805
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.4982 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4369 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2401 % / 1.3230 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.9357
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 5 | 125 | | -0.559148 |
|
|||
|
| 2 1 | 2 5 | 126 | | 0.798018 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.041381 |
|
|||
|
| 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.027066 |
|
|||
|
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.031868 |
|
|||
|
| 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.034101 |
|
|||
|
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.025720 |
|
|||
|
| 1 1 2 1 | 16 23 1 4 | 171 188 | (-) 42433 | 0.025629 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9775
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198431
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025005
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.5417 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9213 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4624 % / 1.6162 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.8635
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 4 | 94 | | -0.785624 |
|
|||
|
| 2 1 | 2 4 | 95 | | -0.530274 |
|
|||
|
| 2 1 | 3 4 | 96 | | 0.229457 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.034360 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9758
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197910
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028835
|
|||
|
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= 0.571146
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.311047 8.464032
|
|||
|
2 0.496051 13.498238
|
|||
|
3 0.571141 15.541524
|
|||
|
|
|||
|
Converged root to diff. 0.000005 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 3 -112.488301608197673
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.4640 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0194 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1536 % / 0.8270 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.0487
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 5 | 125 | | 0.802655 |
|
|||
|
| 2 1 | 2 5 | 126 | | 0.539031 |
|
|||
|
| 2 1 | 3 5 | 127 | | -0.215395 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.026357 |
|
|||
|
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.022224 |
|
|||
|
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.025823 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9915
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199017
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019805
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.4982 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4369 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2401 % / 1.3230 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.9357
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 5 | 125 | | -0.559146 |
|
|||
|
| 2 1 | 2 5 | 126 | | 0.798020 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.041381 |
|
|||
|
| 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.027066 |
|
|||
|
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.031868 |
|
|||
|
| 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.034101 |
|
|||
|
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.025720 |
|
|||
|
| 1 1 2 1 | 16 23 1 4 | 171 188 | (-) 42433 | 0.025629 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9775
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198431
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025005
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.5415 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9213 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4624 % / 1.6162 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.8635
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 4 | 94 | | -0.785624 |
|
|||
|
| 2 1 | 2 4 | 95 | | -0.530274 |
|
|||
|
| 2 1 | 3 4 | 96 | | 0.229457 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.034360 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9758
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197910
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028835
|
|||
|
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= 0.496051
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.311183 8.467714
|
|||
|
2 0.496203 13.502381
|
|||
|
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= 0.496203
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.311183 8.467710
|
|||
|
2 0.496203 13.502378
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 2 -112.563238838524782
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.4677 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0226 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1533 % / 0.8241 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.0655
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 5 | 125 | | 0.802616 |
|
|||
|
| 2 1 | 2 5 | 126 | | 0.539104 |
|
|||
|
| 2 1 | 3 5 | 127 | | -0.215423 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.026280 |
|
|||
|
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.022129 |
|
|||
|
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.025755 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9915
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199020
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019772
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.5024 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4445 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2389 % / 1.3166 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.9555
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 5 | 125 | | -0.559176 |
|
|||
|
| 2 1 | 2 5 | 126 | | 0.798041 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.041244 |
|
|||
|
| 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.026971 |
|
|||
|
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.031744 |
|
|||
|
| 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.034018 |
|
|||
|
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.025627 |
|
|||
|
| 1 1 2 1 | 16 23 1 4 | 171 188 | (-) 42433 | 0.025552 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9775
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198438
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024944
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.311183
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.311493 8.476158
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.311493
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.311493 8.476150
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 1 -112.747949336017129
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.4762 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0302 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1524 % / 0.8174 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.1051
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 5 | 125 | | 0.802571 |
|
|||
|
| 2 1 | 2 5 | 126 | | 0.539218 |
|
|||
|
| 2 1 | 3 5 | 127 | | -0.215445 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.026105 |
|
|||
|
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.021931 |
|
|||
|
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.025614 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9915
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199028
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019696
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 108480
|
|||
|
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= 0.616718
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3935055113 10.7078296561
|
|||
|
2 0.5206173816 14.1667195958
|
|||
|
3 0.6134911289 16.6939428170
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -112.665936621973927
|
|||
|
@@ 3 2 -112.538824751700616
|
|||
|
@@ 3 3 -112.445951004385776
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.7078 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.6750 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.3250 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.8484
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 5 | 125 | | 0.895923 |
|
|||
|
| 3 1 | 2 5 | 126 | | 0.312132 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 29 22 1 4 | 29 187 | 42065 | -0.061952 |
|
|||
|
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.058488 |
|
|||
|
| 3 1 1 1 | 29 22 2 4 | 60 187 | 42096 | -0.070383 |
|
|||
|
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.068339 |
|
|||
|
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.077929 |
|
|||
|
| 1 1 3 1 | 34 21 1 4 | 205 186 | 42015 | 0.055709 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9624
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193572
|
|||
|
|
|||
|
Printed all double excitations greater than 0.050299
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.1667 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.7412 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.2588 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2445
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 5 | 125 | | -0.329834 |
|
|||
|
| 3 1 | 2 5 | 126 | | 0.892132 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 26 23 3 4 | 88 188 | 42350 | -0.046152 |
|
|||
|
| 3 1 1 1 | 16 23 5 4 | 140 188 | 42402 | -0.057503 |
|
|||
|
| 4 1 2 1 | 16 23 1 4 | 171 188 | 42433 | -0.080259 |
|
|||
|
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.058992 |
|
|||
|
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.088099 |
|
|||
|
| 1 1 3 1 | 34 21 1 4 | 205 186 | 42015 | -0.051366 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9646
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194670
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045864
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.6939 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.5822 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.4178 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.2984
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 4 | 94 | | 0.811088 |
|
|||
|
| 3 1 | 2 4 | 95 | | 0.428359 |
|
|||
|
| 3 1 | 3 4 | 96 | | -0.194533 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.092358 |
|
|||
|
| 3 1 1 1 | 9 31 1 3 | 9 141 | 31649 | 0.064640 |
|
|||
|
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.071245 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9471
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191397
|
|||
|
|
|||
|
Printed all double excitations greater than 0.058027
|
|||
|
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= 0.613491
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.393512 10.708002
|
|||
|
2 0.520623 14.166883
|
|||
|
3 0.613494 16.694028
|
|||
|
|
|||
|
Converged root to diff. -0.000003 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 3 -112.445947865708945
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.7080 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.6750 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.3250 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.8484
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 5 | 125 | | 0.895921 |
|
|||
|
| 3 1 | 2 5 | 126 | | 0.312137 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 29 22 1 4 | 29 187 | 42065 | -0.061952 |
|
|||
|
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.058488 |
|
|||
|
| 3 1 1 1 | 29 22 2 4 | 60 187 | 42096 | -0.070382 |
|
|||
|
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.068338 |
|
|||
|
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.077928 |
|
|||
|
| 1 1 3 1 | 34 21 1 4 | 205 186 | 42015 | 0.055709 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9624
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193572
|
|||
|
|
|||
|
Printed all double excitations greater than 0.050299
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.1669 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.7412 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.2588 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2445
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 5 | 125 | | -0.329831 |
|
|||
|
| 3 1 | 2 5 | 126 | | 0.892133 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 26 23 3 4 | 88 188 | 42350 | -0.046152 |
|
|||
|
| 3 1 1 1 | 16 23 5 4 | 140 188 | 42402 | -0.057504 |
|
|||
|
| 4 1 2 1 | 16 23 1 4 | 171 188 | 42433 | -0.080259 |
|
|||
|
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.058991 |
|
|||
|
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.088099 |
|
|||
|
| 1 1 3 1 | 34 21 1 4 | 205 186 | 42015 | -0.051366 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9646
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194670
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045864
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.6940 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.5847 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.4153 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.2989
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 4 | 94 | | 0.811103 |
|
|||
|
| 3 1 | 2 4 | 95 | | 0.428359 |
|
|||
|
| 3 1 | 3 4 | 96 | | -0.194527 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.092335 |
|
|||
|
| 3 1 1 1 | 9 31 1 3 | 9 141 | 31649 | 0.064627 |
|
|||
|
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.071223 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9471
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191400
|
|||
|
|
|||
|
Printed all double excitations greater than 0.058018
|
|||
|
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= 0.520623
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.393716 10.713561
|
|||
|
2 0.520827 14.172425
|
|||
|
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= 0.520827
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.393716 10.713551
|
|||
|
2 0.520827 14.172416
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 2 -112.538615421665583
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.7136 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.7092 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.2908 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.8595
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 5 | 125 | | 0.896008 |
|
|||
|
| 3 1 | 2 5 | 126 | | 0.312352 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 29 22 1 4 | 29 187 | 42065 | -0.061680 |
|
|||
|
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.058304 |
|
|||
|
| 3 1 1 1 | 29 22 2 4 | 60 187 | 42096 | -0.070113 |
|
|||
|
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.067913 |
|
|||
|
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.077665 |
|
|||
|
| 1 1 3 1 | 34 21 1 4 | 205 186 | 42015 | 0.055660 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9624
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193607
|
|||
|
|
|||
|
Printed all double excitations greater than 0.050163
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.1724 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.7767 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.2233 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2597
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 5 | 125 | | -0.329986 |
|
|||
|
| 3 1 | 2 5 | 126 | | 0.892236 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 26 23 3 4 | 88 188 | 42350 | -0.046040 |
|
|||
|
| 3 1 1 1 | 16 23 5 4 | 140 188 | 42402 | -0.057284 |
|
|||
|
| 4 1 2 1 | 16 23 1 4 | 171 188 | 42433 | -0.079976 |
|
|||
|
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.058519 |
|
|||
|
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.087657 |
|
|||
|
| 1 1 3 1 | 34 21 1 4 | 205 186 | 42015 | -0.051295 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9646
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194707
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045709
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.393716
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.393976 10.720619
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.393976
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.393975 10.720607
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 1 -112.665467051965024
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.7206 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.7516 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.2484 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.8735
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 5 | 125 | | 0.896150 |
|
|||
|
| 3 1 | 2 5 | 126 | | 0.312527 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 29 22 1 4 | 29 187 | 42065 | -0.061356 |
|
|||
|
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.058049 |
|
|||
|
| 3 1 1 1 | 29 22 2 4 | 60 187 | 42096 | -0.069776 |
|
|||
|
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.067426 |
|
|||
|
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.077354 |
|
|||
|
| 1 1 3 1 | 34 21 1 4 | 205 186 | 42015 | 0.055605 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9625
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193651
|
|||
|
|
|||
|
Printed all double excitations greater than 0.049994
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 216734
|
|||
|
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= 0.572638
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3110457333 8.4639849569
|
|||
|
2 0.4960502345 13.4982135177
|
|||
|
3 0.5711456376 15.5416633853
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -112.748396399910007
|
|||
|
@@ 3 2 -112.563391898781234
|
|||
|
@@ 3 3 -112.488296495626983
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.4640 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0194 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1536 % / 0.8270 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.0487
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 5 | 125 | | 0.802655 |
|
|||
|
| 3 1 | 2 5 | 126 | | 0.539031 |
|
|||
|
| 3 1 | 3 5 | 127 | | -0.215395 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.026357 |
|
|||
|
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.022224 |
|
|||
|
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.025823 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9915
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199017
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019805
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.4982 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4369 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2401 % / 1.3230 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.9357
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 5 | 125 | | -0.559148 |
|
|||
|
| 3 1 | 2 5 | 126 | | 0.798018 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.027066 |
|
|||
|
| 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.041381 |
|
|||
|
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.031868 |
|
|||
|
| 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.034101 |
|
|||
|
| 3 1 1 1 | 16 23 5 4 | 140 188 | (-) 42402 | 0.025629 |
|
|||
|
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.025720 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9775
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198431
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025005
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.5417 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9213 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4624 % / 1.6162 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.8635
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 4 | 94 | | -0.785624 |
|
|||
|
| 3 1 | 2 4 | 95 | | -0.530274 |
|
|||
|
| 3 1 | 3 4 | 96 | | 0.229457 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | 0.034360 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9758
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197910
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028835
|
|||
|
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= 0.571146
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.311047 8.464032
|
|||
|
2 0.496051 13.498238
|
|||
|
3 0.571141 15.541524
|
|||
|
|
|||
|
Converged root to diff. 0.000005 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 3 -112.488301608197659
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.4640 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0194 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1536 % / 0.8270 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.0487
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 5 | 125 | | 0.802655 |
|
|||
|
| 3 1 | 2 5 | 126 | | 0.539031 |
|
|||
|
| 3 1 | 3 5 | 127 | | -0.215395 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.026357 |
|
|||
|
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.022224 |
|
|||
|
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.025823 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9915
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199017
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019805
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.4982 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4369 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2401 % / 1.3230 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.9357
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 5 | 125 | | -0.559146 |
|
|||
|
| 3 1 | 2 5 | 126 | | 0.798020 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.027066 |
|
|||
|
| 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.041381 |
|
|||
|
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.031868 |
|
|||
|
| 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.034101 |
|
|||
|
| 3 1 1 1 | 16 23 5 4 | 140 188 | (-) 42402 | 0.025629 |
|
|||
|
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.025720 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9775
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198431
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025005
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.5415 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9213 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4624 % / 1.6162 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.8635
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 4 | 94 | | -0.785624 |
|
|||
|
| 3 1 | 2 4 | 95 | | -0.530274 |
|
|||
|
| 3 1 | 3 4 | 96 | | 0.229457 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | 0.034360 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9758
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197910
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028835
|
|||
|
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= 0.496051
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.311183 8.467714
|
|||
|
2 0.496203 13.502381
|
|||
|
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= 0.496203
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.311183 8.467710
|
|||
|
2 0.496203 13.502378
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 2 -112.563238838524697
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.4677 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0226 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1533 % / 0.8241 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.0655
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 5 | 125 | | 0.802616 |
|
|||
|
| 3 1 | 2 5 | 126 | | 0.539104 |
|
|||
|
| 3 1 | 3 5 | 127 | | -0.215423 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.026280 |
|
|||
|
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.022129 |
|
|||
|
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.025755 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9915
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199020
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019772
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.5024 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4445 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2389 % / 1.3166 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.9555
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 5 | 125 | | -0.559176 |
|
|||
|
| 3 1 | 2 5 | 126 | | 0.798041 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.026971 |
|
|||
|
| 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.041244 |
|
|||
|
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.031744 |
|
|||
|
| 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.034018 |
|
|||
|
| 3 1 1 1 | 16 23 5 4 | 140 188 | (-) 42402 | 0.025552 |
|
|||
|
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.025627 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9775
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198438
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024944
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.311183
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.311493 8.476158
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.311493
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.311493 8.476150
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 1 -112.747949336017115
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.4762 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0302 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1524 % / 0.8174 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.1051
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 5 | 125 | | 0.802571 |
|
|||
|
| 3 1 | 2 5 | 126 | | 0.539218 |
|
|||
|
| 3 1 | 3 5 | 127 | | -0.215445 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.026105 |
|
|||
|
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.021931 |
|
|||
|
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.025614 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9915
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199028
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019696
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 99072
|
|||
|
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= 0.730840
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5734813294 15.6052207908
|
|||
|
2 0.5754916198 15.6599235753
|
|||
|
3 0.7226807863 19.6651445367
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -112.485960803878484
|
|||
|
@@ 4 2 -112.483950513477097
|
|||
|
@@ 4 3 -112.336761346970178
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.6052 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.4683 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.5317 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5899
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 112 | | -0.562204 |
|
|||
|
| 2 3 | 2 1 | 113 | | -0.361181 |
|
|||
|
| 3 2 | 1 1 | 81 | | 0.562204 |
|
|||
|
| 3 2 | 2 1 | 82 | | 0.361181 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 4 3 | 95 63 | 14107 | -0.008536 |
|
|||
|
| 3 2 1 1 | 1 2 3 4 | 63 95 | 21307 | 0.008536 |
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.015978 |
|
|||
|
| 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | 0.010579 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.015978 |
|
|||
|
| 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | -0.010579 |
|
|||
|
| 4 2 2 1 | 4 1 1 3 | 159 63 | 14171 | -0.008651 |
|
|||
|
| 4 2 2 1 | 9 1 1 3 | 164 63 | 14176 | 0.011509 |
|
|||
|
| 4 2 2 1 | 4 1 1 5 | 159 125 | 28183 | -0.021331 |
|
|||
|
| 4 2 2 1 | 11 1 1 5 | 166 125 | 28190 | -0.011041 |
|
|||
|
| 4 2 2 1 | 4 2 1 5 | 159 126 | 28409 | -0.017288 |
|
|||
|
| 4 2 2 1 | 11 2 1 5 | 166 126 | 28416 | -0.010884 |
|
|||
|
| 4 2 2 1 | 4 3 1 5 | 159 127 | 28635 | 0.009939 |
|
|||
|
| 1 2 3 1 | 40 1 1 3 | 211 63 | 14223 | 0.008651 |
|
|||
|
| 1 2 3 1 | 41 1 1 3 | 212 63 | 14224 | 0.011509 |
|
|||
|
| 1 2 3 1 | 40 1 1 5 | 211 125 | 28235 | 0.021331 |
|
|||
|
| 1 2 3 1 | 42 1 1 5 | 213 125 | 28237 | -0.011041 |
|
|||
|
| 1 2 3 1 | 40 2 1 5 | 211 126 | 28461 | 0.017288 |
|
|||
|
| 1 2 3 1 | 42 2 1 5 | 213 126 | 28463 | -0.010884 |
|
|||
|
| 1 2 3 1 | 40 3 1 5 | 211 127 | 28687 | -0.009939 |
|
|||
|
| 3 1 1 2 | 1 1 3 1 | 63 156 | 35093 | -0.008651 |
|
|||
|
| 3 1 1 2 | 1 1 5 1 | 125 156 | 35155 | -0.021331 |
|
|||
|
| 3 1 1 2 | 2 1 5 1 | 126 156 | 35156 | -0.017288 |
|
|||
|
| 3 1 1 2 | 3 1 5 1 | 127 156 | 35157 | 0.009939 |
|
|||
|
| 3 1 1 2 | 1 2 3 1 | 63 157 | 35319 | -0.011509 |
|
|||
|
| 3 1 1 2 | 1 3 5 1 | 125 158 | 35607 | 0.011041 |
|
|||
|
| 3 1 1 2 | 2 3 5 1 | 126 158 | 35608 | 0.010884 |
|
|||
|
| 3 1 1 2 | 1 20 3 1 | 63 175 | 39387 | -0.008651 |
|
|||
|
| 3 1 1 2 | 1 20 5 1 | 125 175 | 39449 | -0.021331 |
|
|||
|
| 3 1 1 2 | 2 20 5 1 | 126 175 | 39450 | -0.017288 |
|
|||
|
| 3 1 1 2 | 3 20 5 1 | 127 175 | 39451 | 0.009939 |
|
|||
|
| 3 1 1 2 | 1 25 3 1 | 63 180 | 40517 | 0.011509 |
|
|||
|
| 3 1 1 2 | 1 27 5 1 | 125 182 | 41031 | -0.011041 |
|
|||
|
| 3 1 1 2 | 2 27 5 1 | 126 182 | 41032 | -0.010884 |
|
|||
|
| 4 1 1 1 | 7 45 1 3 | 7 155 | 72951 | 0.014244 |
|
|||
|
| 4 1 1 1 | 8 45 1 3 | 8 155 | 72952 | 0.011070 |
|
|||
|
| 4 1 1 1 | 4 27 1 4 | 4 192 | 78202 | 0.013707 |
|
|||
|
| 4 1 1 1 | 6 27 1 4 | 6 192 | 78204 | -0.013077 |
|
|||
|
| 4 1 1 1 | 11 27 1 4 | 11 192 | 78209 | -0.009594 |
|
|||
|
| 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | 0.017977 |
|
|||
|
| 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | 0.012813 |
|
|||
|
| 4 1 1 1 | 14 27 4 4 | 62 192 | 78260 | -0.014244 |
|
|||
|
| 4 1 1 1 | 15 27 4 4 | 63 192 | 78261 | 0.013631 |
|
|||
|
| 4 1 1 1 | 1 27 5 4 | 65 192 | 78263 | 0.011850 |
|
|||
|
| 4 1 1 1 | 2 27 5 4 | 66 192 | 78264 | 0.013434 |
|
|||
|
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.037925 |
|
|||
|
| 4 1 1 1 | 4 28 1 4 | 4 193 | 78344 | 0.017299 |
|
|||
|
| 4 1 1 1 | 5 28 1 4 | 5 193 | 78345 | -0.026524 |
|
|||
|
| 4 1 1 1 | 8 28 1 4 | 8 193 | 78348 | 0.008984 |
|
|||
|
| 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | 0.024861 |
|
|||
|
| 4 1 1 1 | 10 30 2 4 | 26 195 | 78650 | 0.019858 |
|
|||
|
| 4 1 1 1 | 11 30 2 4 | 27 195 | 78651 | -0.021410 |
|
|||
|
| 4 1 1 1 | 14 30 2 4 | 30 195 | 78654 | 0.008660 |
|
|||
|
| 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | 0.022185 |
|
|||
|
| 4 1 1 1 | 9 30 4 4 | 57 195 | 78681 | 0.019858 |
|
|||
|
| 4 1 1 1 | 10 30 4 4 | 58 195 | 78682 | -0.016065 |
|
|||
|
| 4 1 1 1 | 7 32 2 4 | 23 197 | 78931 | -0.008555 |
|
|||
|
| 4 1 1 1 | 1 46 1 5 | 1 266 | 88707 | -0.014244 |
|
|||
|
| 4 1 1 1 | 2 46 1 5 | 2 266 | 88708 | -0.013631 |
|
|||
|
| 4 1 1 1 | 4 46 1 5 | 4 266 | 88710 | -0.011850 |
|
|||
|
| 4 1 1 1 | 5 46 1 5 | 5 266 | 88711 | -0.013434 |
|
|||
|
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.037925 |
|
|||
|
| 4 1 1 1 | 6 46 4 5 | 54 266 | 88760 | -0.017299 |
|
|||
|
| 4 1 1 1 | 7 46 4 5 | 55 266 | 88761 | 0.026524 |
|
|||
|
| 4 1 1 1 | 10 46 4 5 | 58 266 | 88764 | -0.008984 |
|
|||
|
| 4 1 1 1 | 3 48 4 5 | 51 268 | 89041 | -0.013787 |
|
|||
|
| 4 1 1 1 | 4 48 4 5 | 52 268 | 89042 | 0.009385 |
|
|||
|
| 4 1 1 1 | 6 48 4 5 | 54 268 | 89044 | -0.011070 |
|
|||
|
| 4 1 1 1 | 7 48 4 5 | 55 268 | 89045 | -0.009879 |
|
|||
|
| 4 1 1 1 | 2 51 2 5 | 18 271 | 89434 | 0.011903 |
|
|||
|
| 4 1 1 1 | 5 55 5 5 | 69 275 | 90053 | 0.010358 |
|
|||
|
| 4 1 1 1 | 10 55 5 5 | 74 275 | 90058 | 0.010174 |
|
|||
|
| 3 1 2 1 | 30 32 1 4 | 110 197 | 79018 | -0.011903 |
|
|||
|
| 3 1 2 1 | 5 45 1 5 | 85 265 | 88649 | -0.013707 |
|
|||
|
| 3 1 2 1 | 7 45 1 5 | 87 265 | 88651 | 0.013077 |
|
|||
|
| 3 1 2 1 | 12 45 1 5 | 92 265 | 88656 | 0.009594 |
|
|||
|
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.037925 |
|
|||
|
| 3 1 2 1 | 5 46 1 5 | 85 266 | 88791 | -0.014623 |
|
|||
|
| 3 1 2 1 | 6 46 1 5 | 86 266 | 88792 | 0.031531 |
|
|||
|
| 3 1 2 1 | 9 46 1 5 | 89 266 | 88795 | -0.012935 |
|
|||
|
| 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | -0.022185 |
|
|||
|
| 3 1 2 1 | 27 48 1 5 | 107 268 | 89097 | -0.019858 |
|
|||
|
| 3 1 2 1 | 28 48 1 5 | 108 268 | 89098 | 0.016065 |
|
|||
|
| 3 1 2 1 | 24 50 1 5 | 104 270 | 89378 | 0.008555 |
|
|||
|
| 2 1 3 1 | 7 44 1 3 | 118 154 | 72920 | -0.014244 |
|
|||
|
| 2 1 3 1 | 8 44 1 3 | 119 154 | 72921 | -0.011070 |
|
|||
|
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.037925 |
|
|||
|
| 2 1 3 1 | 4 27 1 4 | 115 192 | 78313 | 0.014623 |
|
|||
|
| 2 1 3 1 | 5 27 1 4 | 116 192 | 78314 | -0.031531 |
|
|||
|
| 2 1 3 1 | 8 27 1 4 | 119 192 | 78317 | 0.012935 |
|
|||
|
| 2 1 3 1 | 1 29 1 4 | 112 194 | 78594 | 0.013787 |
|
|||
|
| 2 1 3 1 | 2 29 1 4 | 113 194 | 78595 | -0.009385 |
|
|||
|
| 2 1 3 1 | 4 29 1 4 | 115 194 | 78597 | -0.011070 |
|
|||
|
| 2 1 3 1 | 5 29 1 4 | 116 194 | 78598 | 0.009879 |
|
|||
|
| 2 1 3 1 | 19 36 1 4 | 130 201 | 79606 | -0.010358 |
|
|||
|
| 2 1 3 1 | 24 36 1 4 | 135 201 | 79611 | -0.010174 |
|
|||
|
| 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | -0.017977 |
|
|||
|
| 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | -0.012813 |
|
|||
|
| 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | -0.024861 |
|
|||
|
| 2 1 3 1 | 27 48 1 5 | 138 268 | 89128 | -0.019858 |
|
|||
|
| 2 1 3 1 | 28 48 1 5 | 139 268 | 89129 | 0.021410 |
|
|||
|
| 2 1 3 1 | 31 48 1 5 | 142 268 | 89132 | -0.008660 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9597
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195416
|
|||
|
|
|||
|
Printed all double excitations greater than 0.008515
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.6599 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.0250 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.9750 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3969
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 112 | | 0.557441 |
|
|||
|
| 2 3 | 2 1 | 113 | | 0.351190 |
|
|||
|
| 3 2 | 1 1 | 81 | | 0.557441 |
|
|||
|
| 3 2 | 2 1 | 82 | | 0.351190 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.098192 |
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.082069 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.082069 |
|
|||
|
| 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.058127 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9459
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191859
|
|||
|
|
|||
|
Printed all double excitations greater than 0.056480
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.6651 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 86.4733 %
|
|||
|
|
|||
|
Double Excitation Contribution : 13.5267 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.5284
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 112 | | -0.209230 |
|
|||
|
| 2 3 | 2 1 | 113 | | 0.219108 |
|
|||
|
| 3 2 | 1 1 | 81 | | -0.209230 |
|
|||
|
| 3 2 | 2 1 | 82 | | 0.219108 |
|
|||
|
| 4 1 | 1 5 | 65 | | 0.820291 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.160265 |
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.132149 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.132149 |
|
|||
|
| 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.124596 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9657
|
|||
|
|
|||
|
Printed all single excitations greater than 0.185982
|
|||
|
|
|||
|
Printed all double excitations greater than 0.073557
|
|||
|
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= 0.722681
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.573492 15.605509
|
|||
|
2 0.575510 15.660414
|
|||
|
3 0.722712 19.665987
|
|||
|
|
|||
|
Converged root to diff. -0.000031 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 3 -112.336730385582072
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.6055 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.4704 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.5296 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5910
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 112 | | -0.562215 |
|
|||
|
| 2 3 | 2 1 | 113 | | -0.361182 |
|
|||
|
| 3 2 | 1 1 | 81 | | 0.562215 |
|
|||
|
| 3 2 | 2 1 | 82 | | 0.361182 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 4 3 | 95 63 | 14107 | -0.008534 |
|
|||
|
| 3 2 1 1 | 1 2 3 4 | 63 95 | 21307 | 0.008534 |
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.015976 |
|
|||
|
| 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | 0.010575 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.015976 |
|
|||
|
| 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | -0.010575 |
|
|||
|
| 4 2 2 1 | 4 1 1 3 | 159 63 | 14171 | -0.008649 |
|
|||
|
| 4 2 2 1 | 9 1 1 3 | 164 63 | 14176 | 0.011508 |
|
|||
|
| 4 2 2 1 | 4 1 1 5 | 159 125 | 28183 | -0.021325 |
|
|||
|
| 4 2 2 1 | 11 1 1 5 | 166 125 | 28190 | -0.011040 |
|
|||
|
| 4 2 2 1 | 4 2 1 5 | 159 126 | 28409 | -0.017286 |
|
|||
|
| 4 2 2 1 | 11 2 1 5 | 166 126 | 28416 | -0.010882 |
|
|||
|
| 4 2 2 1 | 4 3 1 5 | 159 127 | 28635 | 0.009938 |
|
|||
|
| 1 2 3 1 | 40 1 1 3 | 211 63 | 14223 | 0.008649 |
|
|||
|
| 1 2 3 1 | 41 1 1 3 | 212 63 | 14224 | 0.011508 |
|
|||
|
| 1 2 3 1 | 40 1 1 5 | 211 125 | 28235 | 0.021325 |
|
|||
|
| 1 2 3 1 | 42 1 1 5 | 213 125 | 28237 | -0.011040 |
|
|||
|
| 1 2 3 1 | 40 2 1 5 | 211 126 | 28461 | 0.017286 |
|
|||
|
| 1 2 3 1 | 42 2 1 5 | 213 126 | 28463 | -0.010882 |
|
|||
|
| 1 2 3 1 | 40 3 1 5 | 211 127 | 28687 | -0.009938 |
|
|||
|
| 3 1 1 2 | 1 1 3 1 | 63 156 | 35093 | -0.008649 |
|
|||
|
| 3 1 1 2 | 1 1 5 1 | 125 156 | 35155 | -0.021325 |
|
|||
|
| 3 1 1 2 | 2 1 5 1 | 126 156 | 35156 | -0.017286 |
|
|||
|
| 3 1 1 2 | 3 1 5 1 | 127 156 | 35157 | 0.009938 |
|
|||
|
| 3 1 1 2 | 1 2 3 1 | 63 157 | 35319 | -0.011508 |
|
|||
|
| 3 1 1 2 | 1 3 5 1 | 125 158 | 35607 | 0.011040 |
|
|||
|
| 3 1 1 2 | 2 3 5 1 | 126 158 | 35608 | 0.010882 |
|
|||
|
| 3 1 1 2 | 1 20 3 1 | 63 175 | 39387 | -0.008649 |
|
|||
|
| 3 1 1 2 | 1 20 5 1 | 125 175 | 39449 | -0.021325 |
|
|||
|
| 3 1 1 2 | 2 20 5 1 | 126 175 | 39450 | -0.017286 |
|
|||
|
| 3 1 1 2 | 3 20 5 1 | 127 175 | 39451 | 0.009938 |
|
|||
|
| 3 1 1 2 | 1 25 3 1 | 63 180 | 40517 | 0.011508 |
|
|||
|
| 3 1 1 2 | 1 27 5 1 | 125 182 | 41031 | -0.011040 |
|
|||
|
| 3 1 1 2 | 2 27 5 1 | 126 182 | 41032 | -0.010882 |
|
|||
|
| 4 1 1 1 | 7 45 1 3 | 7 155 | 72951 | 0.014241 |
|
|||
|
| 4 1 1 1 | 8 45 1 3 | 8 155 | 72952 | 0.011068 |
|
|||
|
| 4 1 1 1 | 4 27 1 4 | 4 192 | 78202 | 0.013698 |
|
|||
|
| 4 1 1 1 | 6 27 1 4 | 6 192 | 78204 | -0.013069 |
|
|||
|
| 4 1 1 1 | 11 27 1 4 | 11 192 | 78209 | -0.009591 |
|
|||
|
| 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | 0.017964 |
|
|||
|
| 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | 0.012807 |
|
|||
|
| 4 1 1 1 | 14 27 4 4 | 62 192 | 78260 | -0.014241 |
|
|||
|
| 4 1 1 1 | 15 27 4 4 | 63 192 | 78261 | 0.013626 |
|
|||
|
| 4 1 1 1 | 1 27 5 4 | 65 192 | 78263 | 0.011845 |
|
|||
|
| 4 1 1 1 | 2 27 5 4 | 66 192 | 78264 | 0.013430 |
|
|||
|
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.037908 |
|
|||
|
| 4 1 1 1 | 4 28 1 4 | 4 193 | 78344 | 0.017296 |
|
|||
|
| 4 1 1 1 | 5 28 1 4 | 5 193 | 78345 | -0.026516 |
|
|||
|
| 4 1 1 1 | 8 28 1 4 | 8 193 | 78348 | 0.008982 |
|
|||
|
| 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | 0.024853 |
|
|||
|
| 4 1 1 1 | 10 30 2 4 | 26 195 | 78650 | 0.019853 |
|
|||
|
| 4 1 1 1 | 11 30 2 4 | 27 195 | 78651 | -0.021406 |
|
|||
|
| 4 1 1 1 | 14 30 2 4 | 30 195 | 78654 | 0.008658 |
|
|||
|
| 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | 0.022178 |
|
|||
|
| 4 1 1 1 | 9 30 4 4 | 57 195 | 78681 | 0.019853 |
|
|||
|
| 4 1 1 1 | 10 30 4 4 | 58 195 | 78682 | -0.016061 |
|
|||
|
| 4 1 1 1 | 7 32 2 4 | 23 197 | 78931 | -0.008552 |
|
|||
|
| 4 1 1 1 | 1 46 1 5 | 1 266 | 88707 | -0.014241 |
|
|||
|
| 4 1 1 1 | 2 46 1 5 | 2 266 | 88708 | -0.013626 |
|
|||
|
| 4 1 1 1 | 4 46 1 5 | 4 266 | 88710 | -0.011845 |
|
|||
|
| 4 1 1 1 | 5 46 1 5 | 5 266 | 88711 | -0.013430 |
|
|||
|
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.037908 |
|
|||
|
| 4 1 1 1 | 6 46 4 5 | 54 266 | 88760 | -0.017296 |
|
|||
|
| 4 1 1 1 | 7 46 4 5 | 55 266 | 88761 | 0.026516 |
|
|||
|
| 4 1 1 1 | 10 46 4 5 | 58 266 | 88764 | -0.008982 |
|
|||
|
| 4 1 1 1 | 3 48 4 5 | 51 268 | 89041 | -0.013781 |
|
|||
|
| 4 1 1 1 | 4 48 4 5 | 52 268 | 89042 | 0.009382 |
|
|||
|
| 4 1 1 1 | 6 48 4 5 | 54 268 | 89044 | -0.011068 |
|
|||
|
| 4 1 1 1 | 7 48 4 5 | 55 268 | 89045 | -0.009876 |
|
|||
|
| 4 1 1 1 | 2 51 2 5 | 18 271 | 89434 | 0.011901 |
|
|||
|
| 4 1 1 1 | 5 55 5 5 | 69 275 | 90053 | 0.010355 |
|
|||
|
| 4 1 1 1 | 10 55 5 5 | 74 275 | 90058 | 0.010172 |
|
|||
|
| 3 1 2 1 | 30 32 1 4 | 110 197 | 79018 | -0.011901 |
|
|||
|
| 3 1 2 1 | 5 45 1 5 | 85 265 | 88649 | -0.013698 |
|
|||
|
| 3 1 2 1 | 7 45 1 5 | 87 265 | 88651 | 0.013069 |
|
|||
|
| 3 1 2 1 | 12 45 1 5 | 92 265 | 88656 | 0.009591 |
|
|||
|
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.037908 |
|
|||
|
| 3 1 2 1 | 5 46 1 5 | 85 266 | 88791 | -0.014622 |
|
|||
|
| 3 1 2 1 | 6 46 1 5 | 86 266 | 88792 | 0.031524 |
|
|||
|
| 3 1 2 1 | 9 46 1 5 | 89 266 | 88795 | -0.012934 |
|
|||
|
| 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | -0.022178 |
|
|||
|
| 3 1 2 1 | 27 48 1 5 | 107 268 | 89097 | -0.019853 |
|
|||
|
| 3 1 2 1 | 28 48 1 5 | 108 268 | 89098 | 0.016061 |
|
|||
|
| 3 1 2 1 | 24 50 1 5 | 104 270 | 89378 | 0.008552 |
|
|||
|
| 2 1 3 1 | 7 44 1 3 | 118 154 | 72920 | -0.014241 |
|
|||
|
| 2 1 3 1 | 8 44 1 3 | 119 154 | 72921 | -0.011068 |
|
|||
|
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.037908 |
|
|||
|
| 2 1 3 1 | 4 27 1 4 | 115 192 | 78313 | 0.014622 |
|
|||
|
| 2 1 3 1 | 5 27 1 4 | 116 192 | 78314 | -0.031524 |
|
|||
|
| 2 1 3 1 | 8 27 1 4 | 119 192 | 78317 | 0.012934 |
|
|||
|
| 2 1 3 1 | 1 29 1 4 | 112 194 | 78594 | 0.013781 |
|
|||
|
| 2 1 3 1 | 2 29 1 4 | 113 194 | 78595 | -0.009382 |
|
|||
|
| 2 1 3 1 | 4 29 1 4 | 115 194 | 78597 | -0.011068 |
|
|||
|
| 2 1 3 1 | 5 29 1 4 | 116 194 | 78598 | 0.009876 |
|
|||
|
| 2 1 3 1 | 19 36 1 4 | 130 201 | 79606 | -0.010355 |
|
|||
|
| 2 1 3 1 | 24 36 1 4 | 135 201 | 79611 | -0.010172 |
|
|||
|
| 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | -0.017964 |
|
|||
|
| 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | -0.012807 |
|
|||
|
| 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | -0.024853 |
|
|||
|
| 2 1 3 1 | 27 48 1 5 | 138 268 | 89128 | -0.019853 |
|
|||
|
| 2 1 3 1 | 28 48 1 5 | 139 268 | 89129 | 0.021406 |
|
|||
|
| 2 1 3 1 | 31 48 1 5 | 142 268 | 89132 | -0.008658 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9597
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195418
|
|||
|
|
|||
|
Printed all double excitations greater than 0.008513
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.6604 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.0319 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.9681 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3985
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 112 | | 0.557465 |
|
|||
|
| 2 3 | 2 1 | 113 | | 0.351204 |
|
|||
|
| 3 2 | 1 1 | 81 | | 0.557465 |
|
|||
|
| 3 2 | 2 1 | 82 | | 0.351204 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.098097 |
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.082006 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.082006 |
|
|||
|
| 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.058090 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9459
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191867
|
|||
|
|
|||
|
Printed all double excitations greater than 0.056456
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.6660 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 86.4986 %
|
|||
|
|
|||
|
Double Excitation Contribution : 13.5014 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.5311
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 112 | | -0.209182 |
|
|||
|
| 2 3 | 2 1 | 113 | | 0.219263 |
|
|||
|
| 3 2 | 1 1 | 81 | | -0.209182 |
|
|||
|
| 3 2 | 2 1 | 82 | | 0.219263 |
|
|||
|
| 4 1 | 1 5 | 65 | | 0.820386 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.159998 |
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.131959 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.131959 |
|
|||
|
| 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.124488 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9657
|
|||
|
|
|||
|
Printed all single excitations greater than 0.186009
|
|||
|
|
|||
|
Printed all double excitations greater than 0.073488
|
|||
|
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= 0.575510
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.573657 15.610010
|
|||
|
2 0.575811 15.668616
|
|||
|
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= 0.575811
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.573657 15.610004
|
|||
|
2 0.575811 15.668603
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 2 -112.483631553261361
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.6100 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.5123 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.4877 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6134
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 112 | | -0.562350 |
|
|||
|
| 2 3 | 2 1 | 113 | | -0.361288 |
|
|||
|
| 3 2 | 1 1 | 81 | | 0.562350 |
|
|||
|
| 3 2 | 2 1 | 82 | | 0.361288 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 4 3 | 95 63 | 14107 | -0.008489 |
|
|||
|
| 3 2 1 1 | 1 2 3 4 | 63 95 | 21307 | 0.008489 |
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.015890 |
|
|||
|
| 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | 0.010478 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.015890 |
|
|||
|
| 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | -0.010478 |
|
|||
|
| 4 2 2 1 | 4 1 1 3 | 159 63 | 14171 | -0.008621 |
|
|||
|
| 4 2 2 1 | 9 1 1 3 | 164 63 | 14176 | 0.011491 |
|
|||
|
| 4 2 2 1 | 4 1 1 5 | 159 125 | 28183 | -0.021200 |
|
|||
|
| 4 2 2 1 | 11 1 1 5 | 166 125 | 28190 | -0.011015 |
|
|||
|
| 4 2 2 1 | 4 2 1 5 | 159 126 | 28409 | -0.017202 |
|
|||
|
| 4 2 2 1 | 11 2 1 5 | 166 126 | 28416 | -0.010862 |
|
|||
|
| 4 2 2 1 | 4 3 1 5 | 159 127 | 28635 | 0.009906 |
|
|||
|
| 1 2 3 1 | 40 1 1 3 | 211 63 | 14223 | 0.008621 |
|
|||
|
| 1 2 3 1 | 41 1 1 3 | 212 63 | 14224 | 0.011491 |
|
|||
|
| 1 2 3 1 | 40 1 1 5 | 211 125 | 28235 | 0.021200 |
|
|||
|
| 1 2 3 1 | 42 1 1 5 | 213 125 | 28237 | -0.011015 |
|
|||
|
| 1 2 3 1 | 40 2 1 5 | 211 126 | 28461 | 0.017202 |
|
|||
|
| 1 2 3 1 | 42 2 1 5 | 213 126 | 28463 | -0.010862 |
|
|||
|
| 1 2 3 1 | 40 3 1 5 | 211 127 | 28687 | -0.009906 |
|
|||
|
| 3 1 1 2 | 1 1 3 1 | 63 156 | 35093 | -0.008621 |
|
|||
|
| 3 1 1 2 | 1 1 5 1 | 125 156 | 35155 | -0.021200 |
|
|||
|
| 3 1 1 2 | 2 1 5 1 | 126 156 | 35156 | -0.017202 |
|
|||
|
| 3 1 1 2 | 3 1 5 1 | 127 156 | 35157 | 0.009906 |
|
|||
|
| 3 1 1 2 | 1 2 3 1 | 63 157 | 35319 | -0.011491 |
|
|||
|
| 3 1 1 2 | 1 3 5 1 | 125 158 | 35607 | 0.011015 |
|
|||
|
| 3 1 1 2 | 2 3 5 1 | 126 158 | 35608 | 0.010862 |
|
|||
|
| 3 1 1 2 | 1 20 3 1 | 63 175 | 39387 | -0.008621 |
|
|||
|
| 3 1 1 2 | 1 20 5 1 | 125 175 | 39449 | -0.021200 |
|
|||
|
| 3 1 1 2 | 2 20 5 1 | 126 175 | 39450 | -0.017202 |
|
|||
|
| 3 1 1 2 | 3 20 5 1 | 127 175 | 39451 | 0.009906 |
|
|||
|
| 3 1 1 2 | 1 25 3 1 | 63 180 | 40517 | 0.011491 |
|
|||
|
| 3 1 1 2 | 1 27 5 1 | 125 182 | 41031 | -0.011015 |
|
|||
|
| 3 1 1 2 | 2 27 5 1 | 126 182 | 41032 | -0.010862 |
|
|||
|
| 4 1 1 1 | 7 45 1 3 | 7 155 | 72951 | 0.014154 |
|
|||
|
| 4 1 1 1 | 8 45 1 3 | 8 155 | 72952 | 0.011006 |
|
|||
|
| 4 1 1 1 | 4 27 1 4 | 4 192 | 78202 | 0.013532 |
|
|||
|
| 4 1 1 1 | 6 27 1 4 | 6 192 | 78204 | -0.012941 |
|
|||
|
| 4 1 1 1 | 11 27 1 4 | 11 192 | 78209 | -0.009560 |
|
|||
|
| 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | 0.017710 |
|
|||
|
| 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | 0.012675 |
|
|||
|
| 4 1 1 1 | 14 27 4 4 | 62 192 | 78260 | -0.014154 |
|
|||
|
| 4 1 1 1 | 15 27 4 4 | 63 192 | 78261 | 0.013543 |
|
|||
|
| 4 1 1 1 | 1 27 5 4 | 65 192 | 78263 | 0.011765 |
|
|||
|
| 4 1 1 1 | 2 27 5 4 | 66 192 | 78264 | 0.013386 |
|
|||
|
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.037547 |
|
|||
|
| 4 1 1 1 | 4 28 1 4 | 4 193 | 78344 | 0.017190 |
|
|||
|
| 4 1 1 1 | 5 28 1 4 | 5 193 | 78345 | -0.026368 |
|
|||
|
| 4 1 1 1 | 8 28 1 4 | 8 193 | 78348 | 0.008970 |
|
|||
|
| 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | 0.024661 |
|
|||
|
| 4 1 1 1 | 10 30 2 4 | 26 195 | 78650 | 0.019730 |
|
|||
|
| 4 1 1 1 | 11 30 2 4 | 27 195 | 78651 | -0.021326 |
|
|||
|
| 4 1 1 1 | 14 30 2 4 | 30 195 | 78654 | 0.008643 |
|
|||
|
| 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | 0.021997 |
|
|||
|
| 4 1 1 1 | 9 30 4 4 | 57 195 | 78681 | 0.019730 |
|
|||
|
| 4 1 1 1 | 10 30 4 4 | 58 195 | 78682 | -0.015994 |
|
|||
|
| 4 1 1 1 | 7 32 2 4 | 23 197 | 78931 | -0.008497 |
|
|||
|
| 4 1 1 1 | 1 46 1 5 | 1 266 | 88707 | -0.014154 |
|
|||
|
| 4 1 1 1 | 2 46 1 5 | 2 266 | 88708 | -0.013543 |
|
|||
|
| 4 1 1 1 | 4 46 1 5 | 4 266 | 88710 | -0.011765 |
|
|||
|
| 4 1 1 1 | 5 46 1 5 | 5 266 | 88711 | -0.013386 |
|
|||
|
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.037547 |
|
|||
|
| 4 1 1 1 | 6 46 4 5 | 54 266 | 88760 | -0.017190 |
|
|||
|
| 4 1 1 1 | 7 46 4 5 | 55 266 | 88761 | 0.026368 |
|
|||
|
| 4 1 1 1 | 10 46 4 5 | 58 266 | 88764 | -0.008970 |
|
|||
|
| 4 1 1 1 | 3 48 4 5 | 51 268 | 89041 | -0.013677 |
|
|||
|
| 4 1 1 1 | 4 48 4 5 | 52 268 | 89042 | 0.009344 |
|
|||
|
| 4 1 1 1 | 6 48 4 5 | 54 268 | 89044 | -0.011006 |
|
|||
|
| 4 1 1 1 | 7 48 4 5 | 55 268 | 89045 | -0.009825 |
|
|||
|
| 4 1 1 1 | 2 51 2 5 | 18 271 | 89434 | 0.011845 |
|
|||
|
| 4 1 1 1 | 5 55 5 5 | 69 275 | 90053 | 0.010314 |
|
|||
|
| 4 1 1 1 | 10 55 5 5 | 74 275 | 90058 | 0.010151 |
|
|||
|
| 3 1 2 1 | 30 32 1 4 | 110 197 | 79018 | -0.011845 |
|
|||
|
| 3 1 2 1 | 5 45 1 5 | 85 265 | 88649 | -0.013532 |
|
|||
|
| 3 1 2 1 | 7 45 1 5 | 87 265 | 88651 | 0.012941 |
|
|||
|
| 3 1 2 1 | 12 45 1 5 | 92 265 | 88656 | 0.009560 |
|
|||
|
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.037547 |
|
|||
|
| 3 1 2 1 | 5 46 1 5 | 85 266 | 88791 | -0.014527 |
|
|||
|
| 3 1 2 1 | 6 46 1 5 | 86 266 | 88792 | 0.031372 |
|
|||
|
| 3 1 2 1 | 9 46 1 5 | 89 266 | 88795 | -0.012916 |
|
|||
|
| 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | -0.021997 |
|
|||
|
| 3 1 2 1 | 27 48 1 5 | 107 268 | 89097 | -0.019730 |
|
|||
|
| 3 1 2 1 | 28 48 1 5 | 108 268 | 89098 | 0.015994 |
|
|||
|
| 3 1 2 1 | 24 50 1 5 | 104 270 | 89378 | 0.008497 |
|
|||
|
| 2 1 3 1 | 7 44 1 3 | 118 154 | 72920 | -0.014154 |
|
|||
|
| 2 1 3 1 | 8 44 1 3 | 119 154 | 72921 | -0.011006 |
|
|||
|
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.037547 |
|
|||
|
| 2 1 3 1 | 4 27 1 4 | 115 192 | 78313 | 0.014527 |
|
|||
|
| 2 1 3 1 | 5 27 1 4 | 116 192 | 78314 | -0.031372 |
|
|||
|
| 2 1 3 1 | 8 27 1 4 | 119 192 | 78317 | 0.012916 |
|
|||
|
| 2 1 3 1 | 1 29 1 4 | 112 194 | 78594 | 0.013677 |
|
|||
|
| 2 1 3 1 | 2 29 1 4 | 113 194 | 78595 | -0.009344 |
|
|||
|
| 2 1 3 1 | 4 29 1 4 | 115 194 | 78597 | -0.011006 |
|
|||
|
| 2 1 3 1 | 5 29 1 4 | 116 194 | 78598 | 0.009825 |
|
|||
|
| 2 1 3 1 | 19 36 1 4 | 130 201 | 79606 | -0.010314 |
|
|||
|
| 2 1 3 1 | 24 36 1 4 | 135 201 | 79611 | -0.010151 |
|
|||
|
| 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | -0.017710 |
|
|||
|
| 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | -0.012675 |
|
|||
|
| 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | -0.024661 |
|
|||
|
| 2 1 3 1 | 27 48 1 5 | 138 268 | 89128 | -0.019730 |
|
|||
|
| 2 1 3 1 | 28 48 1 5 | 139 268 | 89129 | 0.021326 |
|
|||
|
| 2 1 3 1 | 31 48 1 5 | 142 268 | 89132 | -0.008643 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9597
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195461
|
|||
|
|
|||
|
Printed all double excitations greater than 0.008474
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.6686 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.1551 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.8449 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.4274
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 112 | | 0.557812 |
|
|||
|
| 2 3 | 2 1 | 113 | | 0.351560 |
|
|||
|
| 3 2 | 1 1 | 81 | | 0.557812 |
|
|||
|
| 3 2 | 2 1 | 82 | | 0.351560 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.096390 |
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.080938 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.080938 |
|
|||
|
| 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.057522 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9461
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191995
|
|||
|
|
|||
|
Printed all double excitations greater than 0.056017
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.573657
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.573659 15.610045
|
|||
|
|
|||
|
Converged root to diff. -0.000002 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 1 -112.485783501546933
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.6100 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.5123 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.4877 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6134
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 112 | | -0.562350 |
|
|||
|
| 2 3 | 2 1 | 113 | | -0.361288 |
|
|||
|
| 3 2 | 1 1 | 81 | | 0.562350 |
|
|||
|
| 3 2 | 2 1 | 82 | | 0.361288 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 4 3 | 95 63 | 14107 | -0.008489 |
|
|||
|
| 3 2 1 1 | 1 2 3 4 | 63 95 | 21307 | 0.008489 |
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.015890 |
|
|||
|
| 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | 0.010478 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.015890 |
|
|||
|
| 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | -0.010478 |
|
|||
|
| 4 2 2 1 | 4 1 1 3 | 159 63 | 14171 | -0.008621 |
|
|||
|
| 4 2 2 1 | 9 1 1 3 | 164 63 | 14176 | 0.011491 |
|
|||
|
| 4 2 2 1 | 4 1 1 5 | 159 125 | 28183 | -0.021200 |
|
|||
|
| 4 2 2 1 | 11 1 1 5 | 166 125 | 28190 | -0.011015 |
|
|||
|
| 4 2 2 1 | 4 2 1 5 | 159 126 | 28409 | -0.017202 |
|
|||
|
| 4 2 2 1 | 11 2 1 5 | 166 126 | 28416 | -0.010862 |
|
|||
|
| 4 2 2 1 | 4 3 1 5 | 159 127 | 28635 | 0.009906 |
|
|||
|
| 1 2 3 1 | 40 1 1 3 | 211 63 | 14223 | 0.008621 |
|
|||
|
| 1 2 3 1 | 41 1 1 3 | 212 63 | 14224 | 0.011491 |
|
|||
|
| 1 2 3 1 | 40 1 1 5 | 211 125 | 28235 | 0.021200 |
|
|||
|
| 1 2 3 1 | 42 1 1 5 | 213 125 | 28237 | -0.011015 |
|
|||
|
| 1 2 3 1 | 40 2 1 5 | 211 126 | 28461 | 0.017202 |
|
|||
|
| 1 2 3 1 | 42 2 1 5 | 213 126 | 28463 | -0.010862 |
|
|||
|
| 1 2 3 1 | 40 3 1 5 | 211 127 | 28687 | -0.009906 |
|
|||
|
| 3 1 1 2 | 1 1 3 1 | 63 156 | 35093 | -0.008621 |
|
|||
|
| 3 1 1 2 | 1 1 5 1 | 125 156 | 35155 | -0.021200 |
|
|||
|
| 3 1 1 2 | 2 1 5 1 | 126 156 | 35156 | -0.017202 |
|
|||
|
| 3 1 1 2 | 3 1 5 1 | 127 156 | 35157 | 0.009906 |
|
|||
|
| 3 1 1 2 | 1 2 3 1 | 63 157 | 35319 | -0.011491 |
|
|||
|
| 3 1 1 2 | 1 3 5 1 | 125 158 | 35607 | 0.011015 |
|
|||
|
| 3 1 1 2 | 2 3 5 1 | 126 158 | 35608 | 0.010862 |
|
|||
|
| 3 1 1 2 | 1 20 3 1 | 63 175 | 39387 | -0.008621 |
|
|||
|
| 3 1 1 2 | 1 20 5 1 | 125 175 | 39449 | -0.021200 |
|
|||
|
| 3 1 1 2 | 2 20 5 1 | 126 175 | 39450 | -0.017202 |
|
|||
|
| 3 1 1 2 | 3 20 5 1 | 127 175 | 39451 | 0.009906 |
|
|||
|
| 3 1 1 2 | 1 25 3 1 | 63 180 | 40517 | 0.011491 |
|
|||
|
| 3 1 1 2 | 1 27 5 1 | 125 182 | 41031 | -0.011015 |
|
|||
|
| 3 1 1 2 | 2 27 5 1 | 126 182 | 41032 | -0.010862 |
|
|||
|
| 4 1 1 1 | 7 45 1 3 | 7 155 | 72951 | 0.014154 |
|
|||
|
| 4 1 1 1 | 8 45 1 3 | 8 155 | 72952 | 0.011006 |
|
|||
|
| 4 1 1 1 | 4 27 1 4 | 4 192 | 78202 | 0.013532 |
|
|||
|
| 4 1 1 1 | 6 27 1 4 | 6 192 | 78204 | -0.012941 |
|
|||
|
| 4 1 1 1 | 11 27 1 4 | 11 192 | 78209 | -0.009560 |
|
|||
|
| 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | 0.017710 |
|
|||
|
| 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | 0.012675 |
|
|||
|
| 4 1 1 1 | 14 27 4 4 | 62 192 | 78260 | -0.014154 |
|
|||
|
| 4 1 1 1 | 15 27 4 4 | 63 192 | 78261 | 0.013543 |
|
|||
|
| 4 1 1 1 | 1 27 5 4 | 65 192 | 78263 | 0.011765 |
|
|||
|
| 4 1 1 1 | 2 27 5 4 | 66 192 | 78264 | 0.013386 |
|
|||
|
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.037547 |
|
|||
|
| 4 1 1 1 | 4 28 1 4 | 4 193 | 78344 | 0.017190 |
|
|||
|
| 4 1 1 1 | 5 28 1 4 | 5 193 | 78345 | -0.026368 |
|
|||
|
| 4 1 1 1 | 8 28 1 4 | 8 193 | 78348 | 0.008970 |
|
|||
|
| 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | 0.024661 |
|
|||
|
| 4 1 1 1 | 10 30 2 4 | 26 195 | 78650 | 0.019730 |
|
|||
|
| 4 1 1 1 | 11 30 2 4 | 27 195 | 78651 | -0.021326 |
|
|||
|
| 4 1 1 1 | 14 30 2 4 | 30 195 | 78654 | 0.008643 |
|
|||
|
| 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | 0.021997 |
|
|||
|
| 4 1 1 1 | 9 30 4 4 | 57 195 | 78681 | 0.019730 |
|
|||
|
| 4 1 1 1 | 10 30 4 4 | 58 195 | 78682 | -0.015994 |
|
|||
|
| 4 1 1 1 | 7 32 2 4 | 23 197 | 78931 | -0.008497 |
|
|||
|
| 4 1 1 1 | 1 46 1 5 | 1 266 | 88707 | -0.014154 |
|
|||
|
| 4 1 1 1 | 2 46 1 5 | 2 266 | 88708 | -0.013543 |
|
|||
|
| 4 1 1 1 | 4 46 1 5 | 4 266 | 88710 | -0.011765 |
|
|||
|
| 4 1 1 1 | 5 46 1 5 | 5 266 | 88711 | -0.013386 |
|
|||
|
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.037547 |
|
|||
|
| 4 1 1 1 | 6 46 4 5 | 54 266 | 88760 | -0.017190 |
|
|||
|
| 4 1 1 1 | 7 46 4 5 | 55 266 | 88761 | 0.026368 |
|
|||
|
| 4 1 1 1 | 10 46 4 5 | 58 266 | 88764 | -0.008970 |
|
|||
|
| 4 1 1 1 | 3 48 4 5 | 51 268 | 89041 | -0.013677 |
|
|||
|
| 4 1 1 1 | 4 48 4 5 | 52 268 | 89042 | 0.009344 |
|
|||
|
| 4 1 1 1 | 6 48 4 5 | 54 268 | 89044 | -0.011006 |
|
|||
|
| 4 1 1 1 | 7 48 4 5 | 55 268 | 89045 | -0.009825 |
|
|||
|
| 4 1 1 1 | 2 51 2 5 | 18 271 | 89434 | 0.011845 |
|
|||
|
| 4 1 1 1 | 5 55 5 5 | 69 275 | 90053 | 0.010314 |
|
|||
|
| 4 1 1 1 | 10 55 5 5 | 74 275 | 90058 | 0.010151 |
|
|||
|
| 3 1 2 1 | 30 32 1 4 | 110 197 | 79018 | -0.011845 |
|
|||
|
| 3 1 2 1 | 5 45 1 5 | 85 265 | 88649 | -0.013532 |
|
|||
|
| 3 1 2 1 | 7 45 1 5 | 87 265 | 88651 | 0.012941 |
|
|||
|
| 3 1 2 1 | 12 45 1 5 | 92 265 | 88656 | 0.009560 |
|
|||
|
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.037547 |
|
|||
|
| 3 1 2 1 | 5 46 1 5 | 85 266 | 88791 | -0.014527 |
|
|||
|
| 3 1 2 1 | 6 46 1 5 | 86 266 | 88792 | 0.031372 |
|
|||
|
| 3 1 2 1 | 9 46 1 5 | 89 266 | 88795 | -0.012916 |
|
|||
|
| 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | -0.021997 |
|
|||
|
| 3 1 2 1 | 27 48 1 5 | 107 268 | 89097 | -0.019730 |
|
|||
|
| 3 1 2 1 | 28 48 1 5 | 108 268 | 89098 | 0.015994 |
|
|||
|
| 3 1 2 1 | 24 50 1 5 | 104 270 | 89378 | 0.008497 |
|
|||
|
| 2 1 3 1 | 7 44 1 3 | 118 154 | 72920 | -0.014154 |
|
|||
|
| 2 1 3 1 | 8 44 1 3 | 119 154 | 72921 | -0.011006 |
|
|||
|
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.037547 |
|
|||
|
| 2 1 3 1 | 4 27 1 4 | 115 192 | 78313 | 0.014527 |
|
|||
|
| 2 1 3 1 | 5 27 1 4 | 116 192 | 78314 | -0.031372 |
|
|||
|
| 2 1 3 1 | 8 27 1 4 | 119 192 | 78317 | 0.012916 |
|
|||
|
| 2 1 3 1 | 1 29 1 4 | 112 194 | 78594 | 0.013677 |
|
|||
|
| 2 1 3 1 | 2 29 1 4 | 113 194 | 78595 | -0.009344 |
|
|||
|
| 2 1 3 1 | 4 29 1 4 | 115 194 | 78597 | -0.011006 |
|
|||
|
| 2 1 3 1 | 5 29 1 4 | 116 194 | 78598 | 0.009825 |
|
|||
|
| 2 1 3 1 | 19 36 1 4 | 130 201 | 79606 | -0.010314 |
|
|||
|
| 2 1 3 1 | 24 36 1 4 | 135 201 | 79611 | -0.010151 |
|
|||
|
| 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | -0.017710 |
|
|||
|
| 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | -0.012675 |
|
|||
|
| 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | -0.024661 |
|
|||
|
| 2 1 3 1 | 27 48 1 5 | 138 268 | 89128 | -0.019730 |
|
|||
|
| 2 1 3 1 | 28 48 1 5 | 139 268 | 89129 | 0.021326 |
|
|||
|
| 2 1 3 1 | 31 48 1 5 | 142 268 | 89132 | -0.008643 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9597
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195461
|
|||
|
|
|||
|
Printed all double excitations greater than 0.008474
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 198002
|
|||
|
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= 0.723876
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5455012135 14.8438431081
|
|||
|
2 0.5656850453 15.3930731091
|
|||
|
3 0.7199918918 19.5919759967
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -112.513940919731198
|
|||
|
@@ 4 2 -112.493757087968504
|
|||
|
@@ 4 3 -112.339450241420238
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.8438 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8351 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2129 % / 0.9520 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.2111
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 112 | | 0.553988 |
|
|||
|
| 2 3 | 2 1 | 113 | | 0.376548 |
|
|||
|
| 3 2 | 1 1 | 81 | | 0.553988 |
|
|||
|
| 3 2 | 2 1 | 82 | | 0.376548 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.006438 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.006438 |
|
|||
|
| 4 2 2 1 | 9 1 1 3 | 164 63 | (-) 14176 | -0.004515 |
|
|||
|
| 4 2 2 1 | 4 1 1 5 | 159 125 | (-) 28183 | -0.005921 |
|
|||
|
| 4 2 2 1 | 5 1 1 5 | 160 125 | (-) 28184 | -0.004760 |
|
|||
|
| 4 2 2 1 | 2 2 1 5 | 157 126 | (-) 28407 | -0.005896 |
|
|||
|
| 4 2 2 1 | 4 2 1 5 | 159 126 | (-) 28409 | -0.005254 |
|
|||
|
| 1 2 3 1 | 41 1 1 3 | 212 63 | (-) 14224 | -0.005670 |
|
|||
|
| 1 2 3 1 | 40 1 1 5 | 211 125 | (-) 28235 | -0.009579 |
|
|||
|
| 1 2 3 1 | 42 1 1 5 | 213 125 | (-) 28237 | 0.005428 |
|
|||
|
| 1 2 3 1 | 40 2 1 5 | 211 126 | (-) 28461 | -0.007722 |
|
|||
|
| 1 2 3 1 | 42 2 1 5 | 213 126 | (-) 28463 | 0.005352 |
|
|||
|
| 1 2 3 1 | 40 3 1 5 | 211 127 | (-) 28687 | 0.004468 |
|
|||
|
| 3 1 1 2 | 1 1 5 1 | 125 156 | (-) 35155 | 0.009579 |
|
|||
|
| 3 1 1 2 | 2 1 5 1 | 126 156 | (-) 35156 | 0.007722 |
|
|||
|
| 3 1 1 2 | 3 1 5 1 | 127 156 | (-) 35157 | -0.004468 |
|
|||
|
| 3 1 1 2 | 1 2 3 1 | 63 157 | (-) 35319 | 0.005670 |
|
|||
|
| 3 1 1 2 | 1 3 5 1 | 125 158 | (-) 35607 | -0.005428 |
|
|||
|
| 3 1 1 2 | 2 3 5 1 | 126 158 | (-) 35608 | -0.005352 |
|
|||
|
| 3 1 1 2 | 2 18 5 1 | 126 173 | (-) 38998 | 0.005896 |
|
|||
|
| 3 1 1 2 | 1 20 5 1 | 125 175 | (-) 39449 | -0.005921 |
|
|||
|
| 3 1 1 2 | 2 20 5 1 | 126 175 | (-) 39450 | -0.005254 |
|
|||
|
| 3 1 1 2 | 1 21 5 1 | 125 176 | (-) 39675 | 0.004760 |
|
|||
|
| 3 1 1 2 | 1 25 3 1 | 63 180 | (-) 40517 | -0.004515 |
|
|||
|
| 4 1 1 1 | 4 27 1 4 | 4 192 | (+) 78202 | 0.006050 |
|
|||
|
| 4 1 1 1 | 4 27 1 4 | 4 192 | (-) 78202 | -0.006525 |
|
|||
|
| 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | 0.006176 |
|
|||
|
| 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | 0.004575 |
|
|||
|
| 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | 0.006197 |
|
|||
|
| 4 1 1 1 | 12 27 4 4 | 60 192 | (-) 78258 | -0.007834 |
|
|||
|
| 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | 0.006330 |
|
|||
|
| 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | -0.006106 |
|
|||
|
| 4 1 1 1 | 14 27 4 4 | 62 192 | (-) 78260 | 0.006979 |
|
|||
|
| 4 1 1 1 | 15 27 4 4 | 63 192 | (+) 78261 | 0.007089 |
|
|||
|
| 4 1 1 1 | 15 27 4 4 | 63 192 | (-) 78261 | -0.006700 |
|
|||
|
| 4 1 1 1 | 1 27 5 4 | 65 192 | (-) 78263 | -0.005297 |
|
|||
|
| 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | 0.004971 |
|
|||
|
| 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | -0.006394 |
|
|||
|
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | -0.013269 |
|
|||
|
| 4 1 1 1 | 4 28 1 4 | 4 193 | (-) 78344 | -0.005230 |
|
|||
|
| 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | -0.008378 |
|
|||
|
| 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | 0.011304 |
|
|||
|
| 4 1 1 1 | 6 28 1 4 | 6 193 | (+) 78346 | -0.005059 |
|
|||
|
| 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | -0.011825 |
|
|||
|
| 4 1 1 1 | 10 30 2 4 | 26 195 | (-) 78650 | -0.007796 |
|
|||
|
| 4 1 1 1 | 11 30 2 4 | 27 195 | (-) 78651 | 0.010194 |
|
|||
|
| 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | -0.009341 |
|
|||
|
| 4 1 1 1 | 9 30 4 4 | 57 195 | (-) 78681 | -0.009414 |
|
|||
|
| 4 1 1 1 | 10 30 4 4 | 58 195 | (-) 78682 | 0.008164 |
|
|||
|
| 4 1 1 1 | 7 32 2 4 | 23 197 | (-) 78931 | 0.004569 |
|
|||
|
| 4 1 1 1 | 1 46 1 5 | 1 266 | (-) 88707 | -0.006979 |
|
|||
|
| 4 1 1 1 | 2 46 1 5 | 2 266 | (+) 88708 | 0.007089 |
|
|||
|
| 4 1 1 1 | 2 46 1 5 | 2 266 | (-) 88708 | -0.006700 |
|
|||
|
| 4 1 1 1 | 4 46 1 5 | 4 266 | (-) 88710 | -0.005297 |
|
|||
|
| 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | 0.004971 |
|
|||
|
| 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | -0.006394 |
|
|||
|
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.013269 |
|
|||
|
| 4 1 1 1 | 6 46 4 5 | 54 266 | (-) 88760 | -0.005230 |
|
|||
|
| 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | 0.011304 |
|
|||
|
| 4 1 1 1 | 3 48 4 5 | 51 268 | (+) 89041 | 0.004967 |
|
|||
|
| 4 1 1 1 | 3 48 4 5 | 51 268 | (-) 89041 | -0.007344 |
|
|||
|
| 4 1 1 1 | 4 48 4 5 | 52 268 | (-) 89042 | 0.005172 |
|
|||
|
| 4 1 1 1 | 6 48 4 5 | 54 268 | (-) 89044 | -0.005480 |
|
|||
|
| 4 1 1 1 | 7 48 4 5 | 55 268 | (+) 89045 | 0.005234 |
|
|||
|
| 4 1 1 1 | 7 48 4 5 | 55 268 | (-) 89045 | -0.005200 |
|
|||
|
| 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | 0.008378 |
|
|||
|
| 4 1 1 1 | 6 53 5 5 | 70 273 | (+) 89770 | 0.005059 |
|
|||
|
| 4 1 1 1 | 5 55 5 5 | 69 275 | (-) 90053 | 0.005457 |
|
|||
|
| 4 1 1 1 | 10 55 5 5 | 74 275 | (-) 90058 | 0.005259 |
|
|||
|
| 3 1 2 1 | 5 45 1 5 | 85 265 | (+) 88649 | 0.006050 |
|
|||
|
| 3 1 2 1 | 5 45 1 5 | 85 265 | (-) 88649 | -0.006525 |
|
|||
|
| 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | 0.006176 |
|
|||
|
| 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | 0.004575 |
|
|||
|
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.018176 |
|
|||
|
| 3 1 2 1 | 5 46 1 5 | 85 266 | (-) 88791 | -0.006587 |
|
|||
|
| 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | 0.015915 |
|
|||
|
| 3 1 2 1 | 7 46 1 5 | 87 266 | (-) 88793 | 0.004439 |
|
|||
|
| 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | -0.006133 |
|
|||
|
| 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | -0.009341 |
|
|||
|
| 3 1 2 1 | 27 48 1 5 | 107 268 | (-) 89097 | -0.009414 |
|
|||
|
| 3 1 2 1 | 28 48 1 5 | 108 268 | (-) 89098 | 0.008164 |
|
|||
|
| 3 1 2 1 | 24 50 1 5 | 104 270 | (-) 89378 | 0.004569 |
|
|||
|
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.018176 |
|
|||
|
| 2 1 3 1 | 4 27 1 4 | 115 192 | (-) 78313 | -0.006587 |
|
|||
|
| 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | 0.015915 |
|
|||
|
| 2 1 3 1 | 6 27 1 4 | 117 192 | (-) 78315 | 0.004439 |
|
|||
|
| 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | -0.006133 |
|
|||
|
| 2 1 3 1 | 1 29 1 4 | 112 194 | (+) 78594 | 0.004967 |
|
|||
|
| 2 1 3 1 | 1 29 1 4 | 112 194 | (-) 78594 | -0.007344 |
|
|||
|
| 2 1 3 1 | 2 29 1 4 | 113 194 | (-) 78595 | 0.005172 |
|
|||
|
| 2 1 3 1 | 4 29 1 4 | 115 194 | (-) 78597 | 0.005480 |
|
|||
|
| 2 1 3 1 | 5 29 1 4 | 116 194 | (+) 78598 | 0.005234 |
|
|||
|
| 2 1 3 1 | 5 29 1 4 | 116 194 | (-) 78598 | -0.005200 |
|
|||
|
| 2 1 3 1 | 19 36 1 4 | 130 201 | (-) 79606 | 0.005457 |
|
|||
|
| 2 1 3 1 | 24 36 1 4 | 135 201 | (-) 79611 | 0.005259 |
|
|||
|
| 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | 0.006197 |
|
|||
|
| 2 1 3 1 | 30 45 1 5 | 141 265 | (-) 88705 | -0.007834 |
|
|||
|
| 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | 0.006330 |
|
|||
|
| 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | -0.006106 |
|
|||
|
| 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | -0.011825 |
|
|||
|
| 2 1 3 1 | 27 48 1 5 | 138 268 | (-) 89128 | -0.007796 |
|
|||
|
| 2 1 3 1 | 28 48 1 5 | 139 268 | (-) 89129 | 0.010194 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9504
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198832
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.004317
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.3931 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.6938 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2511 % / 2.0551 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.5086
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 112 | | 0.567526 |
|
|||
|
| 2 3 | 2 1 | 113 | | 0.365932 |
|
|||
|
| 3 2 | 1 1 | 81 | | -0.567526 |
|
|||
|
| 3 2 | 2 1 | 82 | | -0.365932 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.051058 |
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.042774 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.042774 |
|
|||
|
| 3 2 1 1 | 2 2 5 5 | 126 126 | (-) 28376 | -0.031308 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9588
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197680
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030372
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.5920 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4982 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2023 % / 1.2995 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.0986
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 5 | 65 | | 0.969473 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 3 1 | 40 1 1 5 | 211 125 | (-) 28235 | -0.024574 |
|
|||
|
| 3 1 1 2 | 1 1 5 1 | 125 156 | (-) 35155 | 0.024574 |
|
|||
|
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.032020 |
|
|||
|
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | -0.038569 |
|
|||
|
| 4 1 1 1 | 5 44 5 3 | 69 154 | (-) 72871 | -0.027658 |
|
|||
|
| 4 1 1 1 | 8 45 1 3 | 8 155 | (-) 72952 | 0.030642 |
|
|||
|
| 2 1 3 1 | 8 44 1 3 | 119 154 | (-) 72921 | 0.030642 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9727
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198493
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024510
|
|||
|
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= 0.719992
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.545499 14.843775
|
|||
|
2 0.565685 15.393060
|
|||
|
3 0.719994 19.592045
|
|||
|
|
|||
|
Converged root to diff. -0.000003 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 3 -112.339447720624207
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.8438 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8351 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2129 % / 0.9520 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.2111
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 112 | | 0.553988 |
|
|||
|
| 2 3 | 2 1 | 113 | | 0.376548 |
|
|||
|
| 3 2 | 1 1 | 81 | | 0.553988 |
|
|||
|
| 3 2 | 2 1 | 82 | | 0.376548 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.006438 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.006438 |
|
|||
|
| 4 2 2 1 | 9 1 1 3 | 164 63 | (-) 14176 | -0.004515 |
|
|||
|
| 4 2 2 1 | 4 1 1 5 | 159 125 | (-) 28183 | -0.005921 |
|
|||
|
| 4 2 2 1 | 5 1 1 5 | 160 125 | (-) 28184 | -0.004760 |
|
|||
|
| 4 2 2 1 | 2 2 1 5 | 157 126 | (-) 28407 | -0.005896 |
|
|||
|
| 4 2 2 1 | 4 2 1 5 | 159 126 | (-) 28409 | -0.005254 |
|
|||
|
| 1 2 3 1 | 41 1 1 3 | 212 63 | (-) 14224 | -0.005670 |
|
|||
|
| 1 2 3 1 | 40 1 1 5 | 211 125 | (-) 28235 | -0.009579 |
|
|||
|
| 1 2 3 1 | 42 1 1 5 | 213 125 | (-) 28237 | 0.005428 |
|
|||
|
| 1 2 3 1 | 40 2 1 5 | 211 126 | (-) 28461 | -0.007722 |
|
|||
|
| 1 2 3 1 | 42 2 1 5 | 213 126 | (-) 28463 | 0.005352 |
|
|||
|
| 1 2 3 1 | 40 3 1 5 | 211 127 | (-) 28687 | 0.004468 |
|
|||
|
| 3 1 1 2 | 1 1 5 1 | 125 156 | (-) 35155 | 0.009579 |
|
|||
|
| 3 1 1 2 | 2 1 5 1 | 126 156 | (-) 35156 | 0.007722 |
|
|||
|
| 3 1 1 2 | 3 1 5 1 | 127 156 | (-) 35157 | -0.004468 |
|
|||
|
| 3 1 1 2 | 1 2 3 1 | 63 157 | (-) 35319 | 0.005670 |
|
|||
|
| 3 1 1 2 | 1 3 5 1 | 125 158 | (-) 35607 | -0.005428 |
|
|||
|
| 3 1 1 2 | 2 3 5 1 | 126 158 | (-) 35608 | -0.005352 |
|
|||
|
| 3 1 1 2 | 2 18 5 1 | 126 173 | (-) 38998 | 0.005896 |
|
|||
|
| 3 1 1 2 | 1 20 5 1 | 125 175 | (-) 39449 | -0.005921 |
|
|||
|
| 3 1 1 2 | 2 20 5 1 | 126 175 | (-) 39450 | -0.005254 |
|
|||
|
| 3 1 1 2 | 1 21 5 1 | 125 176 | (-) 39675 | 0.004760 |
|
|||
|
| 3 1 1 2 | 1 25 3 1 | 63 180 | (-) 40517 | -0.004515 |
|
|||
|
| 4 1 1 1 | 4 27 1 4 | 4 192 | (+) 78202 | 0.006050 |
|
|||
|
| 4 1 1 1 | 4 27 1 4 | 4 192 | (-) 78202 | -0.006525 |
|
|||
|
| 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | 0.006176 |
|
|||
|
| 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | 0.004575 |
|
|||
|
| 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | 0.006197 |
|
|||
|
| 4 1 1 1 | 12 27 4 4 | 60 192 | (-) 78258 | -0.007834 |
|
|||
|
| 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | 0.006330 |
|
|||
|
| 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | -0.006106 |
|
|||
|
| 4 1 1 1 | 14 27 4 4 | 62 192 | (-) 78260 | 0.006979 |
|
|||
|
| 4 1 1 1 | 15 27 4 4 | 63 192 | (+) 78261 | 0.007089 |
|
|||
|
| 4 1 1 1 | 15 27 4 4 | 63 192 | (-) 78261 | -0.006700 |
|
|||
|
| 4 1 1 1 | 1 27 5 4 | 65 192 | (-) 78263 | -0.005297 |
|
|||
|
| 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | 0.004971 |
|
|||
|
| 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | -0.006394 |
|
|||
|
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | -0.013269 |
|
|||
|
| 4 1 1 1 | 4 28 1 4 | 4 193 | (-) 78344 | -0.005230 |
|
|||
|
| 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | -0.008378 |
|
|||
|
| 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | 0.011304 |
|
|||
|
| 4 1 1 1 | 6 28 1 4 | 6 193 | (+) 78346 | -0.005059 |
|
|||
|
| 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | -0.011825 |
|
|||
|
| 4 1 1 1 | 10 30 2 4 | 26 195 | (-) 78650 | -0.007796 |
|
|||
|
| 4 1 1 1 | 11 30 2 4 | 27 195 | (-) 78651 | 0.010194 |
|
|||
|
| 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | -0.009341 |
|
|||
|
| 4 1 1 1 | 9 30 4 4 | 57 195 | (-) 78681 | -0.009414 |
|
|||
|
| 4 1 1 1 | 10 30 4 4 | 58 195 | (-) 78682 | 0.008164 |
|
|||
|
| 4 1 1 1 | 7 32 2 4 | 23 197 | (-) 78931 | 0.004569 |
|
|||
|
| 4 1 1 1 | 1 46 1 5 | 1 266 | (-) 88707 | -0.006979 |
|
|||
|
| 4 1 1 1 | 2 46 1 5 | 2 266 | (+) 88708 | 0.007089 |
|
|||
|
| 4 1 1 1 | 2 46 1 5 | 2 266 | (-) 88708 | -0.006700 |
|
|||
|
| 4 1 1 1 | 4 46 1 5 | 4 266 | (-) 88710 | -0.005297 |
|
|||
|
| 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | 0.004971 |
|
|||
|
| 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | -0.006394 |
|
|||
|
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.013269 |
|
|||
|
| 4 1 1 1 | 6 46 4 5 | 54 266 | (-) 88760 | -0.005230 |
|
|||
|
| 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | 0.011304 |
|
|||
|
| 4 1 1 1 | 3 48 4 5 | 51 268 | (+) 89041 | 0.004967 |
|
|||
|
| 4 1 1 1 | 3 48 4 5 | 51 268 | (-) 89041 | -0.007344 |
|
|||
|
| 4 1 1 1 | 4 48 4 5 | 52 268 | (-) 89042 | 0.005172 |
|
|||
|
| 4 1 1 1 | 6 48 4 5 | 54 268 | (-) 89044 | -0.005480 |
|
|||
|
| 4 1 1 1 | 7 48 4 5 | 55 268 | (+) 89045 | 0.005234 |
|
|||
|
| 4 1 1 1 | 7 48 4 5 | 55 268 | (-) 89045 | -0.005200 |
|
|||
|
| 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | 0.008378 |
|
|||
|
| 4 1 1 1 | 6 53 5 5 | 70 273 | (+) 89770 | 0.005059 |
|
|||
|
| 4 1 1 1 | 5 55 5 5 | 69 275 | (-) 90053 | 0.005457 |
|
|||
|
| 4 1 1 1 | 10 55 5 5 | 74 275 | (-) 90058 | 0.005259 |
|
|||
|
| 3 1 2 1 | 5 45 1 5 | 85 265 | (+) 88649 | 0.006050 |
|
|||
|
| 3 1 2 1 | 5 45 1 5 | 85 265 | (-) 88649 | -0.006525 |
|
|||
|
| 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | 0.006176 |
|
|||
|
| 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | 0.004575 |
|
|||
|
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.018176 |
|
|||
|
| 3 1 2 1 | 5 46 1 5 | 85 266 | (-) 88791 | -0.006587 |
|
|||
|
| 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | 0.015915 |
|
|||
|
| 3 1 2 1 | 7 46 1 5 | 87 266 | (-) 88793 | 0.004439 |
|
|||
|
| 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | -0.006133 |
|
|||
|
| 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | -0.009341 |
|
|||
|
| 3 1 2 1 | 27 48 1 5 | 107 268 | (-) 89097 | -0.009414 |
|
|||
|
| 3 1 2 1 | 28 48 1 5 | 108 268 | (-) 89098 | 0.008164 |
|
|||
|
| 3 1 2 1 | 24 50 1 5 | 104 270 | (-) 89378 | 0.004569 |
|
|||
|
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.018176 |
|
|||
|
| 2 1 3 1 | 4 27 1 4 | 115 192 | (-) 78313 | -0.006587 |
|
|||
|
| 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | 0.015915 |
|
|||
|
| 2 1 3 1 | 6 27 1 4 | 117 192 | (-) 78315 | 0.004439 |
|
|||
|
| 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | -0.006133 |
|
|||
|
| 2 1 3 1 | 1 29 1 4 | 112 194 | (+) 78594 | 0.004967 |
|
|||
|
| 2 1 3 1 | 1 29 1 4 | 112 194 | (-) 78594 | -0.007344 |
|
|||
|
| 2 1 3 1 | 2 29 1 4 | 113 194 | (-) 78595 | 0.005172 |
|
|||
|
| 2 1 3 1 | 4 29 1 4 | 115 194 | (-) 78597 | 0.005480 |
|
|||
|
| 2 1 3 1 | 5 29 1 4 | 116 194 | (+) 78598 | 0.005234 |
|
|||
|
| 2 1 3 1 | 5 29 1 4 | 116 194 | (-) 78598 | -0.005200 |
|
|||
|
| 2 1 3 1 | 19 36 1 4 | 130 201 | (-) 79606 | 0.005457 |
|
|||
|
| 2 1 3 1 | 24 36 1 4 | 135 201 | (-) 79611 | 0.005259 |
|
|||
|
| 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | 0.006197 |
|
|||
|
| 2 1 3 1 | 30 45 1 5 | 141 265 | (-) 88705 | -0.007834 |
|
|||
|
| 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | 0.006330 |
|
|||
|
| 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | -0.006106 |
|
|||
|
| 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | -0.011825 |
|
|||
|
| 2 1 3 1 | 27 48 1 5 | 138 268 | (-) 89128 | -0.007796 |
|
|||
|
| 2 1 3 1 | 28 48 1 5 | 139 268 | (-) 89129 | 0.010194 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9504
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198832
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.004317
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.3931 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.6938 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2511 % / 2.0551 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.5086
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 112 | | 0.567526 |
|
|||
|
| 2 3 | 2 1 | 113 | | 0.365932 |
|
|||
|
| 3 2 | 1 1 | 81 | | -0.567526 |
|
|||
|
| 3 2 | 2 1 | 82 | | -0.365932 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.051058 |
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.042774 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.042774 |
|
|||
|
| 3 2 1 1 | 2 2 5 5 | 126 126 | (-) 28376 | -0.031308 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9588
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197680
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030372
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.5920 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4982 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2023 % / 1.2995 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.0986
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 5 | 65 | | 0.969473 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 3 1 | 40 1 1 5 | 211 125 | (-) 28235 | -0.024574 |
|
|||
|
| 3 1 1 2 | 1 1 5 1 | 125 156 | (-) 35155 | 0.024574 |
|
|||
|
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.032020 |
|
|||
|
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | -0.038569 |
|
|||
|
| 4 1 1 1 | 5 44 5 3 | 69 154 | (-) 72871 | -0.027658 |
|
|||
|
| 4 1 1 1 | 8 45 1 3 | 8 155 | (-) 72952 | 0.030642 |
|
|||
|
| 2 1 3 1 | 8 44 1 3 | 119 154 | (-) 72921 | 0.030642 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9727
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198493
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024510
|
|||
|
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= 0.565685
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.545609 14.846763
|
|||
|
2 0.566018 15.402127
|
|||
|
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= 0.566018
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.545609 14.846768
|
|||
|
2 0.566018 15.402128
|
|||
|
|
|||
|
Converged root to diff. -0.000000 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 2 -112.493424330371923
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.8468 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8464 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2109 % / 0.9427 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.2568
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 112 | | 0.553996 |
|
|||
|
| 2 3 | 2 1 | 113 | | 0.376641 |
|
|||
|
| 3 2 | 1 1 | 81 | | 0.553996 |
|
|||
|
| 3 2 | 2 1 | 82 | | 0.376641 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.006402 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.006402 |
|
|||
|
| 4 2 2 1 | 9 1 1 3 | 164 63 | (-) 14176 | -0.004507 |
|
|||
|
| 4 2 2 1 | 4 1 1 5 | 159 125 | (-) 28183 | -0.005895 |
|
|||
|
| 4 2 2 1 | 5 1 1 5 | 160 125 | (-) 28184 | -0.004733 |
|
|||
|
| 4 2 2 1 | 2 2 1 5 | 157 126 | (-) 28407 | -0.005857 |
|
|||
|
| 4 2 2 1 | 4 2 1 5 | 159 126 | (-) 28409 | -0.005232 |
|
|||
|
| 1 2 3 1 | 41 1 1 3 | 212 63 | (-) 14224 | -0.005659 |
|
|||
|
| 1 2 3 1 | 40 1 1 5 | 211 125 | (-) 28235 | -0.009519 |
|
|||
|
| 1 2 3 1 | 42 1 1 5 | 213 125 | (-) 28237 | 0.005414 |
|
|||
|
| 1 2 3 1 | 40 2 1 5 | 211 126 | (-) 28461 | -0.007682 |
|
|||
|
| 1 2 3 1 | 42 2 1 5 | 213 126 | (-) 28463 | 0.005342 |
|
|||
|
| 1 2 3 1 | 40 3 1 5 | 211 127 | (-) 28687 | 0.004451 |
|
|||
|
| 3 1 1 2 | 1 1 5 1 | 125 156 | (-) 35155 | 0.009519 |
|
|||
|
| 3 1 1 2 | 2 1 5 1 | 126 156 | (-) 35156 | 0.007682 |
|
|||
|
| 3 1 1 2 | 3 1 5 1 | 127 156 | (-) 35157 | -0.004451 |
|
|||
|
| 3 1 1 2 | 1 2 3 1 | 63 157 | (-) 35319 | 0.005659 |
|
|||
|
| 3 1 1 2 | 1 3 5 1 | 125 158 | (-) 35607 | -0.005414 |
|
|||
|
| 3 1 1 2 | 2 3 5 1 | 126 158 | (-) 35608 | -0.005342 |
|
|||
|
| 3 1 1 2 | 2 18 5 1 | 126 173 | (-) 38998 | 0.005857 |
|
|||
|
| 3 1 1 2 | 1 20 5 1 | 125 175 | (-) 39449 | -0.005895 |
|
|||
|
| 3 1 1 2 | 2 20 5 1 | 126 175 | (-) 39450 | -0.005232 |
|
|||
|
| 3 1 1 2 | 1 21 5 1 | 125 176 | (-) 39675 | 0.004733 |
|
|||
|
| 3 1 1 2 | 1 25 3 1 | 63 180 | (-) 40517 | -0.004507 |
|
|||
|
| 4 1 1 1 | 4 27 1 4 | 4 192 | (+) 78202 | 0.005958 |
|
|||
|
| 4 1 1 1 | 4 27 1 4 | 4 192 | (-) 78202 | -0.006450 |
|
|||
|
| 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | 0.006114 |
|
|||
|
| 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | 0.004559 |
|
|||
|
| 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | 0.006095 |
|
|||
|
| 4 1 1 1 | 12 27 4 4 | 60 192 | (-) 78258 | -0.007714 |
|
|||
|
| 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | 0.006269 |
|
|||
|
| 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | -0.006042 |
|
|||
|
| 4 1 1 1 | 14 27 4 4 | 62 192 | (-) 78260 | 0.006931 |
|
|||
|
| 4 1 1 1 | 15 27 4 4 | 63 192 | (+) 78261 | 0.007052 |
|
|||
|
| 4 1 1 1 | 15 27 4 4 | 63 192 | (-) 78261 | -0.006658 |
|
|||
|
| 4 1 1 1 | 1 27 5 4 | 65 192 | (-) 78263 | -0.005257 |
|
|||
|
| 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | 0.004952 |
|
|||
|
| 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | -0.006370 |
|
|||
|
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | -0.013110 |
|
|||
|
| 4 1 1 1 | 4 28 1 4 | 4 193 | (-) 78344 | -0.005188 |
|
|||
|
| 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | -0.008323 |
|
|||
|
| 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | 0.011237 |
|
|||
|
| 4 1 1 1 | 6 28 1 4 | 6 193 | (+) 78346 | -0.005033 |
|
|||
|
| 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | -0.011725 |
|
|||
|
| 4 1 1 1 | 10 30 2 4 | 26 195 | (-) 78650 | -0.007738 |
|
|||
|
| 4 1 1 1 | 11 30 2 4 | 27 195 | (-) 78651 | 0.010151 |
|
|||
|
| 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | -0.009253 |
|
|||
|
| 4 1 1 1 | 9 30 4 4 | 57 195 | (-) 78681 | -0.009342 |
|
|||
|
| 4 1 1 1 | 10 30 4 4 | 58 195 | (-) 78682 | 0.008127 |
|
|||
|
| 4 1 1 1 | 7 32 2 4 | 23 197 | (-) 78931 | 0.004540 |
|
|||
|
| 4 1 1 1 | 1 46 1 5 | 1 266 | (-) 88707 | -0.006931 |
|
|||
|
| 4 1 1 1 | 2 46 1 5 | 2 266 | (+) 88708 | 0.007052 |
|
|||
|
| 4 1 1 1 | 2 46 1 5 | 2 266 | (-) 88708 | -0.006658 |
|
|||
|
| 4 1 1 1 | 4 46 1 5 | 4 266 | (-) 88710 | -0.005257 |
|
|||
|
| 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | 0.004952 |
|
|||
|
| 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | -0.006370 |
|
|||
|
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.013110 |
|
|||
|
| 4 1 1 1 | 6 46 4 5 | 54 266 | (-) 88760 | -0.005188 |
|
|||
|
| 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | 0.011237 |
|
|||
|
| 4 1 1 1 | 3 48 4 5 | 51 268 | (+) 89041 | 0.004935 |
|
|||
|
| 4 1 1 1 | 3 48 4 5 | 51 268 | (-) 89041 | -0.007289 |
|
|||
|
| 4 1 1 1 | 4 48 4 5 | 52 268 | (-) 89042 | 0.005152 |
|
|||
|
| 4 1 1 1 | 6 48 4 5 | 54 268 | (-) 89044 | -0.005447 |
|
|||
|
| 4 1 1 1 | 7 48 4 5 | 55 268 | (+) 89045 | 0.005214 |
|
|||
|
| 4 1 1 1 | 7 48 4 5 | 55 268 | (-) 89045 | -0.005174 |
|
|||
|
| 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | 0.008323 |
|
|||
|
| 4 1 1 1 | 6 53 5 5 | 70 273 | (+) 89770 | 0.005033 |
|
|||
|
| 4 1 1 1 | 5 55 5 5 | 69 275 | (-) 90053 | 0.005437 |
|
|||
|
| 4 1 1 1 | 10 55 5 5 | 74 275 | (-) 90058 | 0.005248 |
|
|||
|
| 3 1 2 1 | 5 45 1 5 | 85 265 | (+) 88649 | 0.005958 |
|
|||
|
| 3 1 2 1 | 5 45 1 5 | 85 265 | (-) 88649 | -0.006450 |
|
|||
|
| 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | 0.006114 |
|
|||
|
| 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | 0.004559 |
|
|||
|
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.017991 |
|
|||
|
| 3 1 2 1 | 5 46 1 5 | 85 266 | (-) 88791 | -0.006540 |
|
|||
|
| 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | 0.015832 |
|
|||
|
| 3 1 2 1 | 7 46 1 5 | 87 266 | (-) 88793 | 0.004429 |
|
|||
|
| 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | -0.006122 |
|
|||
|
| 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | -0.009253 |
|
|||
|
| 3 1 2 1 | 27 48 1 5 | 107 268 | (-) 89097 | -0.009342 |
|
|||
|
| 3 1 2 1 | 28 48 1 5 | 108 268 | (-) 89098 | 0.008127 |
|
|||
|
| 3 1 2 1 | 24 50 1 5 | 104 270 | (-) 89378 | 0.004540 |
|
|||
|
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.017991 |
|
|||
|
| 2 1 3 1 | 4 27 1 4 | 115 192 | (-) 78313 | -0.006540 |
|
|||
|
| 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | 0.015832 |
|
|||
|
| 2 1 3 1 | 6 27 1 4 | 117 192 | (-) 78315 | 0.004429 |
|
|||
|
| 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | -0.006122 |
|
|||
|
| 2 1 3 1 | 1 29 1 4 | 112 194 | (+) 78594 | 0.004935 |
|
|||
|
| 2 1 3 1 | 1 29 1 4 | 112 194 | (-) 78594 | -0.007289 |
|
|||
|
| 2 1 3 1 | 2 29 1 4 | 113 194 | (-) 78595 | 0.005152 |
|
|||
|
| 2 1 3 1 | 4 29 1 4 | 115 194 | (-) 78597 | 0.005447 |
|
|||
|
| 2 1 3 1 | 5 29 1 4 | 116 194 | (+) 78598 | 0.005214 |
|
|||
|
| 2 1 3 1 | 5 29 1 4 | 116 194 | (-) 78598 | -0.005174 |
|
|||
|
| 2 1 3 1 | 19 36 1 4 | 130 201 | (-) 79606 | 0.005437 |
|
|||
|
| 2 1 3 1 | 24 36 1 4 | 135 201 | (-) 79611 | 0.005248 |
|
|||
|
| 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | 0.006095 |
|
|||
|
| 2 1 3 1 | 30 45 1 5 | 141 265 | (-) 88705 | -0.007714 |
|
|||
|
| 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | 0.006269 |
|
|||
|
| 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | -0.006042 |
|
|||
|
| 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | -0.011725 |
|
|||
|
| 2 1 3 1 | 27 48 1 5 | 138 268 | (-) 89128 | -0.007738 |
|
|||
|
| 2 1 3 1 | 28 48 1 5 | 139 268 | (-) 89129 | 0.010151 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9504
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198843
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.004296
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.4021 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.7351 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2484 % / 2.0165 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.5690
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 112 | | 0.567597 |
|
|||
|
| 2 3 | 2 1 | 113 | | 0.366140 |
|
|||
|
| 3 2 | 1 1 | 81 | | -0.567597 |
|
|||
|
| 3 2 | 2 1 | 82 | | -0.366140 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.050051 |
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.042143 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.042143 |
|
|||
|
| 3 2 1 1 | 2 2 5 5 | 126 126 | (-) 28376 | -0.030948 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9589
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197722
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030099
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.545609
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.545622 14.847140
|
|||
|
|
|||
|
Converged root to diff. -0.000014 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 1 -112.513819763322005
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.8471 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8475 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2107 % / 0.9418 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.2613
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 112 | | 0.553998 |
|
|||
|
| 2 3 | 2 1 | 113 | | 0.376653 |
|
|||
|
| 3 2 | 1 1 | 81 | | 0.553998 |
|
|||
|
| 3 2 | 2 1 | 82 | | 0.376653 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.006397 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.006397 |
|
|||
|
| 4 2 2 1 | 9 1 1 3 | 164 63 | (-) 14176 | -0.004506 |
|
|||
|
| 4 2 2 1 | 4 1 1 5 | 159 125 | (-) 28183 | -0.005892 |
|
|||
|
| 4 2 2 1 | 5 1 1 5 | 160 125 | (-) 28184 | -0.004731 |
|
|||
|
| 4 2 2 1 | 2 2 1 5 | 157 126 | (-) 28407 | -0.005854 |
|
|||
|
| 4 2 2 1 | 4 2 1 5 | 159 126 | (-) 28409 | -0.005231 |
|
|||
|
| 1 2 3 1 | 41 1 1 3 | 212 63 | (-) 14224 | -0.005657 |
|
|||
|
| 1 2 3 1 | 40 1 1 5 | 211 125 | (-) 28235 | -0.009513 |
|
|||
|
| 1 2 3 1 | 42 1 1 5 | 213 125 | (-) 28237 | 0.005414 |
|
|||
|
| 1 2 3 1 | 40 2 1 5 | 211 126 | (-) 28461 | -0.007680 |
|
|||
|
| 1 2 3 1 | 42 2 1 5 | 213 126 | (-) 28463 | 0.005341 |
|
|||
|
| 1 2 3 1 | 40 3 1 5 | 211 127 | (-) 28687 | 0.004450 |
|
|||
|
| 3 1 1 2 | 1 1 5 1 | 125 156 | (-) 35155 | 0.009513 |
|
|||
|
| 3 1 1 2 | 2 1 5 1 | 126 156 | (-) 35156 | 0.007680 |
|
|||
|
| 3 1 1 2 | 3 1 5 1 | 127 156 | (-) 35157 | -0.004450 |
|
|||
|
| 3 1 1 2 | 1 2 3 1 | 63 157 | (-) 35319 | 0.005657 |
|
|||
|
| 3 1 1 2 | 1 3 5 1 | 125 158 | (-) 35607 | -0.005414 |
|
|||
|
| 3 1 1 2 | 2 3 5 1 | 126 158 | (-) 35608 | -0.005341 |
|
|||
|
| 3 1 1 2 | 2 18 5 1 | 126 173 | (-) 38998 | 0.005854 |
|
|||
|
| 3 1 1 2 | 1 20 5 1 | 125 175 | (-) 39449 | -0.005892 |
|
|||
|
| 3 1 1 2 | 2 20 5 1 | 126 175 | (-) 39450 | -0.005231 |
|
|||
|
| 3 1 1 2 | 1 21 5 1 | 125 176 | (-) 39675 | 0.004731 |
|
|||
|
| 3 1 1 2 | 1 25 3 1 | 63 180 | (-) 40517 | -0.004506 |
|
|||
|
| 4 1 1 1 | 4 27 1 4 | 4 192 | (+) 78202 | 0.005950 |
|
|||
|
| 4 1 1 1 | 4 27 1 4 | 4 192 | (-) 78202 | -0.006441 |
|
|||
|
| 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | 0.006106 |
|
|||
|
| 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | 0.004556 |
|
|||
|
| 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | 0.006088 |
|
|||
|
| 4 1 1 1 | 12 27 4 4 | 60 192 | (-) 78258 | -0.007704 |
|
|||
|
| 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | 0.006264 |
|
|||
|
| 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | -0.006037 |
|
|||
|
| 4 1 1 1 | 14 27 4 4 | 62 192 | (-) 78260 | 0.006928 |
|
|||
|
| 4 1 1 1 | 15 27 4 4 | 63 192 | (+) 78261 | 0.007049 |
|
|||
|
| 4 1 1 1 | 15 27 4 4 | 63 192 | (-) 78261 | -0.006655 |
|
|||
|
| 4 1 1 1 | 1 27 5 4 | 65 192 | (-) 78263 | -0.005253 |
|
|||
|
| 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | 0.004950 |
|
|||
|
| 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | -0.006367 |
|
|||
|
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | -0.013094 |
|
|||
|
| 4 1 1 1 | 4 28 1 4 | 4 193 | (-) 78344 | -0.005187 |
|
|||
|
| 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | -0.008313 |
|
|||
|
| 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | 0.011229 |
|
|||
|
| 4 1 1 1 | 6 28 1 4 | 6 193 | (+) 78346 | -0.005028 |
|
|||
|
| 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | -0.011720 |
|
|||
|
| 4 1 1 1 | 10 30 2 4 | 26 195 | (-) 78650 | -0.007734 |
|
|||
|
| 4 1 1 1 | 11 30 2 4 | 27 195 | (-) 78651 | 0.010148 |
|
|||
|
| 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | -0.009249 |
|
|||
|
| 4 1 1 1 | 9 30 4 4 | 57 195 | (-) 78681 | -0.009337 |
|
|||
|
| 4 1 1 1 | 10 30 4 4 | 58 195 | (-) 78682 | 0.008125 |
|
|||
|
| 4 1 1 1 | 7 32 2 4 | 23 197 | (-) 78931 | 0.004537 |
|
|||
|
| 4 1 1 1 | 1 46 1 5 | 1 266 | (-) 88707 | -0.006928 |
|
|||
|
| 4 1 1 1 | 2 46 1 5 | 2 266 | (+) 88708 | 0.007049 |
|
|||
|
| 4 1 1 1 | 2 46 1 5 | 2 266 | (-) 88708 | -0.006655 |
|
|||
|
| 4 1 1 1 | 4 46 1 5 | 4 266 | (-) 88710 | -0.005253 |
|
|||
|
| 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | 0.004950 |
|
|||
|
| 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | -0.006367 |
|
|||
|
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.013094 |
|
|||
|
| 4 1 1 1 | 6 46 4 5 | 54 266 | (-) 88760 | -0.005187 |
|
|||
|
| 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | 0.011229 |
|
|||
|
| 4 1 1 1 | 3 48 4 5 | 51 268 | (+) 89041 | 0.004932 |
|
|||
|
| 4 1 1 1 | 3 48 4 5 | 51 268 | (-) 89041 | -0.007285 |
|
|||
|
| 4 1 1 1 | 4 48 4 5 | 52 268 | (-) 89042 | 0.005150 |
|
|||
|
| 4 1 1 1 | 6 48 4 5 | 54 268 | (-) 89044 | -0.005446 |
|
|||
|
| 4 1 1 1 | 7 48 4 5 | 55 268 | (+) 89045 | 0.005212 |
|
|||
|
| 4 1 1 1 | 7 48 4 5 | 55 268 | (-) 89045 | -0.005172 |
|
|||
|
| 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | 0.008313 |
|
|||
|
| 4 1 1 1 | 6 53 5 5 | 70 273 | (+) 89770 | 0.005028 |
|
|||
|
| 4 1 1 1 | 5 55 5 5 | 69 275 | (-) 90053 | 0.005437 |
|
|||
|
| 4 1 1 1 | 10 55 5 5 | 74 275 | (-) 90058 | 0.005247 |
|
|||
|
| 3 1 2 1 | 5 45 1 5 | 85 265 | (+) 88649 | 0.005950 |
|
|||
|
| 3 1 2 1 | 5 45 1 5 | 85 265 | (-) 88649 | -0.006441 |
|
|||
|
| 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | 0.006106 |
|
|||
|
| 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | 0.004556 |
|
|||
|
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.017974 |
|
|||
|
| 3 1 2 1 | 5 46 1 5 | 85 266 | (-) 88791 | -0.006539 |
|
|||
|
| 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | 0.015824 |
|
|||
|
| 3 1 2 1 | 7 46 1 5 | 87 266 | (-) 88793 | 0.004429 |
|
|||
|
| 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | -0.006120 |
|
|||
|
| 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | -0.009249 |
|
|||
|
| 3 1 2 1 | 27 48 1 5 | 107 268 | (-) 89097 | -0.009337 |
|
|||
|
| 3 1 2 1 | 28 48 1 5 | 108 268 | (-) 89098 | 0.008125 |
|
|||
|
| 3 1 2 1 | 24 50 1 5 | 104 270 | (-) 89378 | 0.004537 |
|
|||
|
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.017974 |
|
|||
|
| 2 1 3 1 | 4 27 1 4 | 115 192 | (-) 78313 | -0.006539 |
|
|||
|
| 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | 0.015824 |
|
|||
|
| 2 1 3 1 | 6 27 1 4 | 117 192 | (-) 78315 | 0.004429 |
|
|||
|
| 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | -0.006120 |
|
|||
|
| 2 1 3 1 | 1 29 1 4 | 112 194 | (+) 78594 | 0.004932 |
|
|||
|
| 2 1 3 1 | 1 29 1 4 | 112 194 | (-) 78594 | -0.007285 |
|
|||
|
| 2 1 3 1 | 2 29 1 4 | 113 194 | (-) 78595 | 0.005150 |
|
|||
|
| 2 1 3 1 | 4 29 1 4 | 115 194 | (-) 78597 | 0.005446 |
|
|||
|
| 2 1 3 1 | 5 29 1 4 | 116 194 | (+) 78598 | 0.005212 |
|
|||
|
| 2 1 3 1 | 5 29 1 4 | 116 194 | (-) 78598 | -0.005172 |
|
|||
|
| 2 1 3 1 | 19 36 1 4 | 130 201 | (-) 79606 | 0.005437 |
|
|||
|
| 2 1 3 1 | 24 36 1 4 | 135 201 | (-) 79611 | 0.005247 |
|
|||
|
| 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | 0.006088 |
|
|||
|
| 2 1 3 1 | 30 45 1 5 | 141 265 | (-) 88705 | -0.007704 |
|
|||
|
| 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | 0.006264 |
|
|||
|
| 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | -0.006037 |
|
|||
|
| 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | -0.011720 |
|
|||
|
| 2 1 3 1 | 27 48 1 5 | 138 268 | (-) 89128 | -0.007734 |
|
|||
|
| 2 1 3 1 | 28 48 1 5 | 139 268 | (-) 89129 | 0.010148 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9504
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198844
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.004294
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -112.6080984125
|
|||
|
Total MP2 energy: -113.0363024683
|
|||
|
Total CC2 energy: -113.0394520766
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1A1 | 1 | 0.4604874 | 12.53050 | 101065.295 | 96.23 |
|
|||
|
| ^1A1 | 2 | 0.5019471 | 13.65867 | 110164.644 | 97.26 |
|
|||
|
| ^1A1 | 3 | 0.6437413 | 17.51709 | 141284.883 | 95.88 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A1 | 1 | 0.4300316 | 11.70176 | 94381.031 | 99.20 |
|
|||
|
| ^3A1 | 2 | 0.4658085 | 12.67529 | 102233.149 | 99.14 |
|
|||
|
| ^3A1 | 3 | 0.5220769 | 14.20643 | 114582.633 | 99.26 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1 | 1 | 0.4004691 | 10.89732 | 87892.807 | 96.48 |
|
|||
|
| ^1B1 | 2 | 0.5255170 | 14.30005 | 115337.654 | 96.90 |
|
|||
|
| ^1B1 | 3 | 0.6126936 | 16.67224 | 134470.712 | 94.89 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1 | 1 | 0.3139473 | 8.54294 | 68903.458 | 99.42 |
|
|||
|
| ^3B1 | 2 | 0.5024026 | 13.67107 | 110264.621 | 99.09 |
|
|||
|
| ^3B1 | 3 | 0.5703007 | 15.51867 | 125166.527 | 98.51 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2 | 1 | 0.4004691 | 10.89732 | 87892.807 | 96.48 |
|
|||
|
| ^1B2 | 2 | 0.5255170 | 14.30005 | 115337.654 | 96.90 |
|
|||
|
| ^1B2 | 3 | 0.6126936 | 16.67224 | 134470.712 | 94.89 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2 | 1 | 0.3139473 | 8.54294 | 68903.458 | 99.42 |
|
|||
|
| ^3B2 | 2 | 0.5024026 | 13.67107 | 110264.621 | 99.09 |
|
|||
|
| ^3B2 | 3 | 0.5703007 | 15.51867 | 125166.527 | 98.51 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1A2 | 1 | 0.5810851 | 15.81213 | 127533.430 | 97.14 |
|
|||
|
| ^1A2 | 2 | 0.5899557 | 16.05351 | 129480.298 | 96.71 |
|
|||
|
| ^1A2 | 3 | 0.7380774 | 20.08411 | 161989.266 | 96.25 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A2 | 1 | 0.5522130 | 15.02648 | 121196.745 | 99.20 |
|
|||
|
| ^3A2 | 2 | 0.5806509 | 15.80032 | 127438.146 | 98.98 |
|
|||
|
| ^3A2 | 3 | 0.7287380 | 19.82997 | 159939.501 | 99.20 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1A1 -112.5789647046
|
|||
|
2 ^1A1 -112.5375050225
|
|||
|
3 ^1A1 -112.3957107761
|
|||
|
1 ^3A1 -112.6094204528
|
|||
|
2 ^3A1 -112.5736435707
|
|||
|
3 ^3A1 -112.5173751815
|
|||
|
1 ^1B1 -112.6389829764
|
|||
|
2 ^1B1 -112.5139350523
|
|||
|
3 ^1B1 -112.4267584275
|
|||
|
1 ^3B1 -112.7255048200
|
|||
|
2 ^3B1 -112.5370494930
|
|||
|
3 ^3B1 -112.4691514139
|
|||
|
1 ^1B2 -112.6389829764
|
|||
|
2 ^1B2 -112.5139350523
|
|||
|
3 ^1B2 -112.4267584275
|
|||
|
1 ^3B2 -112.7255048200
|
|||
|
2 ^3B2 -112.5370494930
|
|||
|
3 ^3B2 -112.4691514139
|
|||
|
1 ^1A2 -112.4583670105
|
|||
|
2 ^1A2 -112.4494964255
|
|||
|
3 ^1A2 -112.3013746669
|
|||
|
1 ^3A2 -112.4872390678
|
|||
|
2 ^3A2 -112.4588011541
|
|||
|
3 ^3A2 -112.3107140837
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -112.6080984125
|
|||
|
Total RSTAR energy: -113.0394520766
|
|||
|
Total CCSD energy: -113.0452885943
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1A1 | 1 | 0.4595925 | 12.50615 | 100868.885 | 94.82 |
|
|||
|
| ^1A1 | 2 | 0.4988870 | 13.57541 | 109493.039 | 95.79 |
|
|||
|
| ^1A1 | 3 | 0.6440887 | 17.52655 | 141361.132 | 94.62 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A1 | 1 | 0.4293831 | 11.68411 | 94238.688 | 98.94 |
|
|||
|
| ^3A1 | 2 | 0.4651574 | 12.65758 | 102090.249 | 98.88 |
|
|||
|
| ^3A1 | 3 | 0.5145335 | 14.00117 | 112927.051 | 99.12 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1 | 1 | 0.3972455 | 10.80960 | 87185.308 | 94.85 |
|
|||
|
| ^1B1 | 2 | 0.5246663 | 14.27690 | 115150.942 | 95.77 |
|
|||
|
| ^1B1 | 3 | 0.6167175 | 16.78174 | 135353.855 | 93.98 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1 | 1 | 0.3128740 | 8.51373 | 68667.899 | 99.19 |
|
|||
|
| ^3B1 | 2 | 0.4999864 | 13.60532 | 109734.333 | 98.73 |
|
|||
|
| ^3B1 | 3 | 0.5726375 | 15.58226 | 125679.412 | 98.48 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2 | 1 | 0.3972455 | 10.80960 | 87185.308 | 94.85 |
|
|||
|
| ^1B2 | 2 | 0.5246663 | 14.27690 | 115150.942 | 95.77 |
|
|||
|
| ^1B2 | 3 | 0.6167175 | 16.78174 | 135353.855 | 93.98 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2 | 1 | 0.3128740 | 8.51373 | 68667.899 | 99.19 |
|
|||
|
| ^3B2 | 2 | 0.4999864 | 13.60532 | 109734.333 | 98.73 |
|
|||
|
| ^3B2 | 3 | 0.5726375 | 15.58226 | 125679.412 | 98.48 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1A2 | 1 | 0.5757762 | 15.66767 | 126368.279 | 96.31 |
|
|||
|
| ^1A2 | 2 | 0.5794150 | 15.76668 | 127166.890 | 94.09 |
|
|||
|
| ^1A2 | 3 | 0.7308398 | 19.88716 | 160400.804 | 92.78 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A2 | 1 | 0.5461786 | 14.86228 | 119872.352 | 99.05 |
|
|||
|
| ^3A2 | 2 | 0.5696828 | 15.50186 | 125030.930 | 98.33 |
|
|||
|
| ^3A2 | 3 | 0.7238764 | 19.69768 | 158872.502 | 98.78 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1A1 -112.5856961356
|
|||
|
2 ^1A1 -112.5464015944
|
|||
|
3 ^1A1 -112.4011998786
|
|||
|
1 ^3A1 -112.6159055318
|
|||
|
2 ^3A1 -112.5801311877
|
|||
|
3 ^3A1 -112.5307550842
|
|||
|
1 ^1B1 -112.6480430995
|
|||
|
2 ^1B1 -112.5206222943
|
|||
|
3 ^1B1 -112.4285710494
|
|||
|
1 ^3B1 -112.7324146240
|
|||
|
2 ^3B1 -112.5453021803
|
|||
|
3 ^3B1 -112.4726510516
|
|||
|
1 ^1B2 -112.6480430995
|
|||
|
2 ^1B2 -112.5206222943
|
|||
|
3 ^1B2 -112.4285710494
|
|||
|
1 ^3B2 -112.7324146240
|
|||
|
2 ^3B2 -112.5453021803
|
|||
|
3 ^3B2 -112.4726510516
|
|||
|
1 ^1A2 -112.4695123443
|
|||
|
2 ^1A2 -112.4658736054
|
|||
|
3 ^1A2 -112.3144487507
|
|||
|
1 ^3A2 -112.4991099668
|
|||
|
2 ^3A2 -112.4756057550
|
|||
|
3 ^3A2 -112.3214122074
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -112.6080984125
|
|||
|
Total RSTAR energy: -113.0452885943
|
|||
|
Total CC3 energy: -113.0594421333
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1A1 | 1 | 0.4543753 | 12.36418 | 99723.858 | 93.57 |
|
|||
|
| ^1A1 | 2 | 0.4947047 | 13.46160 | 108575.124 | 95.01 |
|
|||
|
| ^1A1 | 3 | 0.6390153 | 17.38849 | 140247.636 | 93.24 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A1 | 1 | 0.4251854 | 11.56988 | 93317.407 | 98.68 |
|
|||
|
| ^3A1 | 2 | 0.4617195 | 12.56403 | 101335.707 | 98.65 |
|
|||
|
| ^3A1 | 3 | 0.5146826 | 14.00523 | 112959.782 | 98.94 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1 | 1 | 0.3939751 | 10.72061 | 86467.535 | 93.75 |
|
|||
|
| ^1B1 | 2 | 0.5208267 | 14.17242 | 114308.249 | 94.78 |
|
|||
|
| ^1B1 | 3 | 0.6134943 | 16.69403 | 134646.427 | 91.58 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1 | 1 | 0.3114928 | 8.47615 | 68364.766 | 99.03 |
|
|||
|
| ^3B1 | 2 | 0.4962033 | 13.50238 | 108904.034 | 98.44 |
|
|||
|
| ^3B1 | 3 | 0.5711405 | 15.54152 | 125350.855 | 97.92 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2 | 1 | 0.3939751 | 10.72061 | 86467.535 | 93.75 |
|
|||
|
| ^1B2 | 2 | 0.5208267 | 14.17242 | 114308.249 | 94.78 |
|
|||
|
| ^1B2 | 3 | 0.6134943 | 16.69403 | 134646.427 | 91.58 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2 | 1 | 0.3114928 | 8.47615 | 68364.766 | 99.03 |
|
|||
|
| ^3B2 | 2 | 0.4962033 | 13.50238 | 108904.034 | 98.44 |
|
|||
|
| ^3B2 | 3 | 0.5711405 | 15.54152 | 125350.855 | 97.92 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1A2 | 1 | 0.5736586 | 15.61005 | 125903.516 | 95.51 |
|
|||
|
| ^1A2 | 2 | 0.5758106 | 15.66860 | 126375.814 | 92.16 |
|
|||
|
| ^1A2 | 3 | 0.7227117 | 19.66599 | 158616.893 | 86.50 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A2 | 1 | 0.5456224 | 14.84714 | 119750.267 | 98.85 |
|
|||
|
| ^3A2 | 2 | 0.5660178 | 15.40213 | 124226.547 | 97.74 |
|
|||
|
| ^3A2 | 3 | 0.7199944 | 19.59204 | 158020.507 | 98.50 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1A1 -112.6050667990
|
|||
|
2 ^1A1 -112.5647374632
|
|||
|
3 ^1A1 -112.4204268775
|
|||
|
1 ^3A1 -112.6342567377
|
|||
|
2 ^3A1 -112.5977226757
|
|||
|
3 ^3A1 -112.5447594902
|
|||
|
1 ^1B1 -112.6654670520
|
|||
|
2 ^1B1 -112.5386154217
|
|||
|
3 ^1B1 -112.4459478657
|
|||
|
1 ^3B1 -112.7479493360
|
|||
|
2 ^3B1 -112.5632388385
|
|||
|
3 ^3B1 -112.4883016082
|
|||
|
1 ^1B2 -112.6654670520
|
|||
|
2 ^1B2 -112.5386154217
|
|||
|
3 ^1B2 -112.4459478657
|
|||
|
1 ^3B2 -112.7479493360
|
|||
|
2 ^3B2 -112.5632388385
|
|||
|
3 ^3B2 -112.4883016082
|
|||
|
1 ^1A2 -112.4857835015
|
|||
|
2 ^1A2 -112.4836315533
|
|||
|
3 ^1A2 -112.3367303856
|
|||
|
1 ^3A2 -112.5138197633
|
|||
|
2 ^3A2 -112.4934243304
|
|||
|
3 ^3A2 -112.3394477206
|
|||
|
|
|||
|
1 a.u. = 27.21138 eV.
|
|||
|
1 a.u. = 219474.62934 cm-1.
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* END OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
CPU and wall time for CC : 63726.742 16003.096
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Thu Jan 23 00:45:09 2020
|
|||
|
Host name : nazare049.cluster
|
|||
|
|
|||
|
|
|||
|
.-------------------------------------.
|
|||
|
| End of Coupled Cluster Section (CC) |
|
|||
|
`-------------------------------------'
|
|||
|
|
|||
|
Total CPU time used in DALTON: 17 hours 42 minutes 14 seconds
|
|||
|
Total wall time used in DALTON: 4 hours 26 minutes 45 seconds
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Thu Jan 23 00:45:09 2020
|
|||
|
Host name : nazare049.cluster
|