11197 lines
570 KiB
Plaintext
11197 lines
570 KiB
Plaintext
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************************************************************************
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*************** Dalton - An Electronic Structure Program ***************
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************************************************************************
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This is output from DALTON release Dalton2017.alpha (2017)
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( Web site: http://daltonprogram.org )
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----------------------------------------------------------------------------
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NOTE:
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Dalton is an experimental code for the evaluation of molecular
|
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properties using (MC)SCF, DFT, CI, and CC wave functions.
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The authors accept no responsibility for the performance of
|
||
the code or for the correctness of the results.
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The code (in whole or part) is provided under a licence and
|
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is not to be reproduced for further distribution without
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the written permission of the authors or their representatives.
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See the home page "http://daltonprogram.org" for further information.
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If results obtained with this code are published,
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the appropriate citations would be both of:
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K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
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L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
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P. Dahle, E. K. Dalskov, U. Ekstroem,
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T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
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L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
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C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
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H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
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M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
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P. Joergensen, J. Kauczor, S. Kirpekar,
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T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
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J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
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O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
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C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
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J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
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T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
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T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
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A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
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B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
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K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
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E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
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O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
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and H. Agren,
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"The Dalton quantum chemistry program system",
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WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
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and
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Dalton, a Molecular Electronic Structure Program,
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Release Dalton2017.alpha (2017), see http://daltonprogram.org
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----------------------------------------------------------------------------
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Authors in alphabetical order (major contribution(s) in parenthesis):
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Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
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Celestino Angeli, University of Ferrara, Italy (NEVPT2)
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Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
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Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
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Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
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Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
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Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
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Ove Christiansen, Aarhus University, Denmark (CC module)
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Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
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Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
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Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
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Paal Dahle, University of Oslo, Norway (Parallelization)
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Erik K. Dalskov, UNI-C, Denmark (SOPPA)
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Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
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Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
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Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
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Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
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Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
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Heike Fliegl, University of Oslo, Norway (CCSD(R12))
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Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
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Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
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Christof Haettig, Ruhr-University Bochum, Germany (CC module)
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Kasper Hald, Aarhus University, Denmark (CC module)
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Asger Halkier, Aarhus University, Denmark (CC module)
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Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
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Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
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Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
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Alf Christian Hennum, University of Oslo, Norway (Parity violation)
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Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
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Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
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Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
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Maria Francesca Iozzi, University of Oslo, Norway (RPA)
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||
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
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Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
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Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
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Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
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Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
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Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
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Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
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Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
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Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
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Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
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Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
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||
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
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Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
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Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
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Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
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Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
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Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
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Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
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Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
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Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
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Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Anders Osted, Copenhagen University, Denmark (QM/MM)
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Martin J. Packer, University of Sheffield, UK (SOPPA)
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Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
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Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
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Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
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||
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
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||
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
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||
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
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||
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
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||
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
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||
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
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||
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
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||
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
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||
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
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||
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
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||
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
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Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
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||
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
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||
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
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Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
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Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
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||
David P. Tew, University of Bristol, England (CCSD(R12))
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||
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
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||
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
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Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
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--------------------------------------------------------------------------------
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Date and time (Linux) : Wed Jan 22 19:10:04 2020
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Host name : nazare092.cluster
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* Work memory size : 1280000000 = 9.537 gigabytes.
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* Directories for basis set searches:
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1) /home/CEISAM/jacquemin-d/TITOU/HCl/QZ
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2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
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Compilation information
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-----------------------
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Who compiled | blondel-a
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Host | jaws.cluster
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System | Linux-3.10.0-862.9.1.el7.x86_64
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||
CMake generator | Unix Makefiles
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||
Processor | x86_64
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||
64-bit integers | ON
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||
MPI | OFF
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||
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/ifort
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Fortran compiler version | ifort (IFORT) 18.0.3 20180410
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C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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||
| ibraries_2018.3.222/linux/bin/intel64/icc
|
||
C compiler version | icc (ICC) 18.0.3 20180410
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||
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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||
| ibraries_2018.3.222/linux/bin/intel64/icpc
|
||
C++ compiler version | icpc (ICC) 18.0.3 20180410
|
||
Static linking | ON
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||
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
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||
Git branch | master
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Configuration time | 2018-07-26 15:11:23.544354
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Content of the .dal input file
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----------------------------------
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**DALTON INPUT
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.RUN WAVE FUNCTIONS
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**INTEGRALS
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.DIPLEN
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.DEROVL
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.DERHAM
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**WAVE FUNCTIONS
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.CC
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*CC INP
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.CC2
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.CCSD
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.CC3
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*CCEXCI
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.NCCEXCI
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3 3 3 3
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3 3 3 3
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**END OF DALTON INPUT
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Content of the .mol file
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----------------------------
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BASIS
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cc-pVQZ
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CO/Scan
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Dalton Run w/o symmetry
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AtomTypes=2 Charge=0 Cartesian
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Charge=1.0 Atoms=1
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H 0.0000000 0.0000000000 0.000
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Charge=17.0 Atoms=1
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Cl 0.00000000 0.0000000000 1.900
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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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*************** Output of molecule and basis set information ***************
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****************************************************************************
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The two title cards from your ".mol" input:
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------------------------------------------------------------------------
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1: CO/Scan
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2: Dalton Run w/o symmetry
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------------------------------------------------------------------------
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Atomic type no. 1
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--------------------
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Nuclear charge: 1.00000
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Number of symmetry independent centers: 1
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Number of basis sets to read; 2
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Basis set file used for this atomic type with Z = 1 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
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Atomic type no. 2
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--------------------
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Nuclear charge: 17.00000
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Number of symmetry independent centers: 1
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Number of basis sets to read; 2
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Basis set file used for this atomic type with Z = 17 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
|
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|
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SYMADD: Requested addition of symmetry
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--------------------------------------
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|
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Symmetry test threshold: 5.00E-06
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@ The molecule is centered at center of mass and rotated
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@ so principal axes of inertia are along coordinate axes.
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Symmetry class found: C(oo,v)
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Symmetry Independent Centres
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----------------------------
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17 : 0.00000000 0.00000000 0.05322524 Isotope 1
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1 : 0.00000000 0.00000000 -1.84677476 Isotope 1
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The following elements were found: X Y
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SYMGRP: Point group information
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-------------------------------
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@ Full point group is: C(oo,v)
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@ Represented as: C2v
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@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
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* The point group was generated by:
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||
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Reflection in the yz-plane
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Reflection in the xz-plane
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||
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* Group multiplication table
|
||
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| E C2z Oxz Oyz
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-----+--------------------
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E | E C2z Oxz Oyz
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C2z | C2z E Oyz Oxz
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Oxz | Oxz Oyz E C2z
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Oyz | Oyz Oxz C2z E
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|
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* Character table
|
||
|
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| E C2z Oxz Oyz
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-----+--------------------
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A1 | 1 1 1 1
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B1 | 1 -1 1 -1
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B2 | 1 -1 -1 1
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A2 | 1 1 -1 -1
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|
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* Direct product table
|
||
|
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| A1 B1 B2 A2
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-----+--------------------
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A1 | A1 B1 B2 A2
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B1 | B1 A1 A2 B2
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||
B2 | B2 A2 A1 B1
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A2 | A2 B2 B1 A1
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||
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||
|
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Isotopic Masses
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---------------
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||
|
||
H 1.007825
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||
Cl 34.968853
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||
|
||
Total mass: 35.976678 amu
|
||
Natural abundance: 75.759 %
|
||
|
||
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
||
|
||
|
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Atoms and basis sets
|
||
--------------------
|
||
|
||
Number of atom types : 2
|
||
Total number of atoms: 2
|
||
|
||
Basis set used is "cc-pVQZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
H 1 1.0000 37 35 [6s3p2d1f|4s3p2d1f]
|
||
Cl 1 17.0000 102 74 [16s11p3d2f1g|6s5p3d2f1g]
|
||
----------------------------------------------------------------------
|
||
total: 2 18.0000 139 109
|
||
----------------------------------------------------------------------
|
||
Cartesian basis used.
|
||
(Note that d, f, ... atomic GTOs are not all normalized.)
|
||
|
||
Threshold for neglecting AO integrals: 1.00D-12
|
||
|
||
|
||
Cartesian Coordinates (a.u.)
|
||
----------------------------
|
||
|
||
Total number of coordinates: 6
|
||
H : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.8467747550
|
||
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0532252450
|
||
|
||
|
||
Symmetry Coordinates
|
||
--------------------
|
||
|
||
Number of coordinates in each symmetry: 2 2 2 0
|
||
|
||
Symmetry A1 ( 1)
|
||
|
||
1 H z 3
|
||
2 Cl z 6
|
||
|
||
Symmetry B1 ( 2)
|
||
|
||
3 H x 1
|
||
4 Cl x 4
|
||
|
||
Symmetry B2 ( 3)
|
||
|
||
5 H y 2
|
||
6 Cl y 5
|
||
|
||
|
||
Interatomic separations (in Angstrom):
|
||
--------------------------------------
|
||
|
||
H Cl
|
||
------ ------
|
||
H : 0.000000
|
||
Cl : 1.005437 0.000000
|
||
|
||
|
||
Max interatomic separation is 1.0054 Angstrom ( 1.9000 Bohr)
|
||
between atoms 2 and 1, "Cl " and "H ".
|
||
|
||
Min HX interatomic separation is 1.0054 Angstrom ( 1.9000 Bohr)
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: Cl H 1.005437
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 0.990273 0.000000 1.000000 0.000000
|
||
IC 0.990273 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 510343.13 MHz ( 17.023214 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 8.947368421053 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 48 25 25 11
|
||
|
||
|
||
Symmetry A1 ( 1)
|
||
|
||
1 H s 1
|
||
2 H s 2
|
||
3 H s 3
|
||
4 H s 4
|
||
5 H pz 7
|
||
6 H pz 10
|
||
7 H pz 13
|
||
8 H dxx 14
|
||
9 H dyy 17
|
||
10 H dzz 19
|
||
11 H dxx 20
|
||
12 H dyy 23
|
||
13 H dzz 25
|
||
14 H fxxz 28
|
||
15 H fyyz 33
|
||
16 H fzzz 35
|
||
17 Cl s 36
|
||
18 Cl s 37
|
||
19 Cl s 38
|
||
20 Cl s 39
|
||
21 Cl s 40
|
||
22 Cl s 41
|
||
23 Cl pz 44
|
||
24 Cl pz 47
|
||
25 Cl pz 50
|
||
26 Cl pz 53
|
||
27 Cl pz 56
|
||
28 Cl dxx 57
|
||
29 Cl dyy 60
|
||
30 Cl dzz 62
|
||
31 Cl dxx 63
|
||
32 Cl dyy 66
|
||
33 Cl dzz 68
|
||
34 Cl dxx 69
|
||
35 Cl dyy 72
|
||
36 Cl dzz 74
|
||
37 Cl fxxz 77
|
||
38 Cl fyyz 82
|
||
39 Cl fzzz 84
|
||
40 Cl fxxz 87
|
||
41 Cl fyyz 92
|
||
42 Cl fzzz 94
|
||
43 Cl g500 95
|
||
44 Cl g500 98
|
||
45 Cl g500 100
|
||
46 Cl g500 105
|
||
47 Cl g500 107
|
||
48 Cl g500 109
|
||
|
||
|
||
Symmetry B1 ( 2)
|
||
|
||
49 H px 5
|
||
50 H px 8
|
||
51 H px 11
|
||
52 H dxz 16
|
||
53 H dxz 22
|
||
54 H fxxx 26
|
||
55 H fxyy 29
|
||
56 H fxzz 31
|
||
57 Cl px 42
|
||
58 Cl px 45
|
||
59 Cl px 48
|
||
60 Cl px 51
|
||
61 Cl px 54
|
||
62 Cl dxz 59
|
||
63 Cl dxz 65
|
||
64 Cl dxz 71
|
||
65 Cl fxxx 75
|
||
66 Cl fxyy 78
|
||
67 Cl fxzz 80
|
||
68 Cl fxxx 85
|
||
69 Cl fxyy 88
|
||
70 Cl fxzz 90
|
||
71 Cl g500 97
|
||
72 Cl g500 102
|
||
73 Cl g500 104
|
||
|
||
|
||
Symmetry B2 ( 3)
|
||
|
||
74 H py 6
|
||
75 H py 9
|
||
76 H py 12
|
||
77 H dyz 18
|
||
78 H dyz 24
|
||
79 H fxxy 27
|
||
80 H fyyy 32
|
||
81 H fyzz 34
|
||
82 Cl py 43
|
||
83 Cl py 46
|
||
84 Cl py 49
|
||
85 Cl py 52
|
||
86 Cl py 55
|
||
87 Cl dyz 61
|
||
88 Cl dyz 67
|
||
89 Cl dyz 73
|
||
90 Cl fxxy 76
|
||
91 Cl fyyy 81
|
||
92 Cl fyzz 83
|
||
93 Cl fxxy 86
|
||
94 Cl fyyy 91
|
||
95 Cl fyzz 93
|
||
96 Cl g500 99
|
||
97 Cl g500 106
|
||
98 Cl g500 108
|
||
|
||
|
||
Symmetry A2 ( 4)
|
||
|
||
99 H dxy 15
|
||
100 H dxy 21
|
||
101 H fxyz 30
|
||
102 Cl dxy 58
|
||
103 Cl dxy 64
|
||
104 Cl dxy 70
|
||
105 Cl fxyz 79
|
||
106 Cl fxyz 89
|
||
107 Cl g500 96
|
||
108 Cl g500 101
|
||
109 Cl g500 103
|
||
|
||
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
|
||
|
||
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
|
||
|
||
|
||
.---------------------------------------.
|
||
| Starting in Integral Section (HERMIT) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
***************************************************************************************
|
||
****************** Output from **INTEGRALS input processing (HERMIT) ******************
|
||
***************************************************************************************
|
||
|
||
|
||
|
||
*************************************************************************
|
||
****************** Output from HERMIT input processing ******************
|
||
*************************************************************************
|
||
|
||
|
||
Default print level: 1
|
||
|
||
* Nuclear model: Point charge
|
||
|
||
Calculation of one- and two-electron Hamiltonian integrals.
|
||
|
||
The following one-electron property integrals are calculated as requested:
|
||
- overlap integrals
|
||
- dipole length integrals
|
||
- Geometrical derivatives of overlap integrals
|
||
- Geometrical derivatives of one-electron Hamiltonian integrals
|
||
|
||
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
|
||
|
||
************************************************************************
|
||
************************** Output from HERINT **************************
|
||
************************************************************************
|
||
|
||
|
||
|
||
Nuclear contribution to dipole moments
|
||
--------------------------------------
|
||
|
||
au Debye C m (/(10**-30)
|
||
|
||
z -0.94194559 -2.39418673 -7.98614729
|
||
|
||
|
||
Time used in DERHAM is 0.13 seconds
|
||
|
||
Threshold for neglecting two-electron integrals: 1.00D-12
|
||
HERMIT - Number of two-electron integrals written: 4120188 ( 22.9% )
|
||
HERMIT - Megabytes written: 47.178
|
||
|
||
Time used in TWOINT is 2.09 seconds
|
||
Total CPU time used in HERMIT: 2.43 seconds
|
||
Total wall time used in HERMIT: 0.62 seconds
|
||
|
||
|
||
.----------------------------------.
|
||
| End of Integral Section (HERMIT) |
|
||
`----------------------------------'
|
||
|
||
|
||
|
||
.--------------------------------------------.
|
||
| Starting in Wave Function Section (SIRIUS) |
|
||
`--------------------------------------------'
|
||
|
||
NCCEXCI for singlet: 3 3 3 3
|
||
NCCEXCI for triplet: 3 3 3 3
|
||
|
||
*** Output from Huckel module :
|
||
|
||
Using EWMO model: T
|
||
Using EHT model: F
|
||
Number of Huckel orbitals each symmetry: 9 3 3 1
|
||
|
||
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
|
||
which normally is better than Extended Huckel Theory.
|
||
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 1
|
||
-104.884545 -10.696354 -8.074059 -2.564208 -0.685198
|
||
-0.263259 -0.222224 -0.069961 -0.016340
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 2
|
||
-8.072200 -0.506400 -0.055556
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 3
|
||
-8.072200 -0.506400 -0.055556
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 4
|
||
-0.055556
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 19:10:04 2020
|
||
Host name : nazare092.cluster
|
||
|
||
Title lines from ".mol" input file:
|
||
CO/Scan
|
||
Dalton Run w/o symmetry
|
||
|
||
Print level on unit LUPRI = 2 is 0
|
||
Print level on unit LUW4 = 2 is 5
|
||
|
||
@ (Integral direct) CC calculation.
|
||
|
||
@ This is a combination run starting with
|
||
@ a restricted, closed shell Hartree-Fock calculation
|
||
|
||
|
||
Initial molecular orbitals are obtained according to
|
||
".MOSTART EWMO " input option
|
||
|
||
Wave function specification
|
||
============================
|
||
|
||
For the specification of the Coupled Cluster: see later.
|
||
|
||
@ Wave function type --- CC ---
|
||
@ Number of closed shell electrons 18
|
||
@ Number of electrons in active shells 0
|
||
@ Total charge of the molecule 0
|
||
|
||
@ Spin multiplicity and 2 M_S 1 0
|
||
@ Total number of symmetries 4 (point group: C2v)
|
||
@ Reference state symmetry 1 (irrep name : A1 )
|
||
|
||
Orbital specifications
|
||
======================
|
||
@ Abelian symmetry species All | 1 2 3 4
|
||
@ | A1 B1 B2 A2
|
||
--- | --- --- --- ---
|
||
@ Total number of orbitals 109 | 48 25 25 11
|
||
@ Number of basis functions 109 | 48 25 25 11
|
||
|
||
** Automatic occupation of RHF orbitals **
|
||
|
||
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
||
-- Initial occupation of symmetries is :
|
||
@ Occupied SCF orbitals 9 | 5 2 2 0
|
||
|
||
Maximum number of Fock iterations 0
|
||
Maximum number of DIIS iterations 60
|
||
Maximum number of QC-SCF iterations 60
|
||
Threshold for SCF convergence 1.00D-06
|
||
|
||
|
||
Changes of defaults for CC:
|
||
---------------------------
|
||
|
||
|
||
-Iterative triple excitations included
|
||
-Excitation energies calculated
|
||
|
||
|
||
|
||
***********************************************
|
||
***** DIIS acceleration of SCF iterations *****
|
||
***********************************************
|
||
|
||
C1-DIIS algorithm; max error vectors = 8
|
||
|
||
Automatic occupation of symmetries with 18 electrons.
|
||
|
||
Iter Total energy Error norm Delta(E) SCF occupation
|
||
-----------------------------------------------------------------------------
|
||
|
||
Calculating AOSUPINT
|
||
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
||
Threshold for discarding integrals : 1.00D-12 )
|
||
CPU time used in FORMSUP is 0.84 seconds
|
||
WALL time used in FORMSUP is 0.27 seconds
|
||
@ 1 -459.870693658 1.97D+00 -4.60D+02 5 2 2 0
|
||
Virial theorem: -V/T = 2.002438
|
||
@ MULPOP H 0.11; Cl -0.11;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -460.027593801 4.13D-01 -1.57D-01 5 2 2 0
|
||
Virial theorem: -V/T = 1.997328
|
||
@ MULPOP H 0.21; Cl -0.21;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -460.037201740 1.06D-01 -9.61D-03 5 2 2 0
|
||
Virial theorem: -V/T = 1.998695
|
||
@ MULPOP H 0.23; Cl -0.23;
|
||
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -460.038194893 2.62D-02 -9.93D-04 5 2 2 0
|
||
Virial theorem: -V/T = 1.998377
|
||
@ MULPOP H 0.24; Cl -0.24;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -460.038287514 3.77D-03 -9.26D-05 5 2 2 0
|
||
Virial theorem: -V/T = 1.998402
|
||
@ MULPOP H 0.25; Cl -0.25;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -460.038289522 5.66D-04 -2.01D-06 5 2 2 0
|
||
Virial theorem: -V/T = 1.998404
|
||
@ MULPOP H 0.25; Cl -0.25;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -460.038289567 1.16D-04 -4.47D-08 5 2 2 0
|
||
Virial theorem: -V/T = 1.998404
|
||
@ MULPOP H 0.25; Cl -0.25;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -460.038289569 3.34D-05 -2.30D-09 5 2 2 0
|
||
Virial theorem: -V/T = 1.998404
|
||
@ MULPOP H 0.25; Cl -0.25;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -460.038289570 7.06D-06 -1.74D-10 5 2 2 0
|
||
Virial theorem: -V/T = 1.998404
|
||
@ MULPOP H 0.25; Cl -0.25;
|
||
-----------------------------------------------------------------------------
|
||
@ 10 -460.038289570 6.61D-07 -4.09D-12 5 2 2 0
|
||
|
||
@ *** DIIS converged in 10 iterations !
|
||
@ Converged SCF energy, gradient: -460.038289569561 6.61D-07
|
||
- total time used in SIRFCK : 0.00 seconds
|
||
|
||
|
||
*** SCF orbital energy analysis ***
|
||
|
||
Only the 20 lowest virtual orbital energies printed in each symmetry.
|
||
|
||
Number of electrons : 18
|
||
Orbital occupations : 5 2 2 0
|
||
|
||
Sym Hartree-Fock orbital energies
|
||
|
||
1 A1 -104.82832174 -10.56541937 -8.03455187 -1.18696041 -0.67923701
|
||
0.12170616 0.24270659 0.28153893 0.46557109 0.51172523
|
||
0.73578573 0.93613864 1.03227705 1.14999440 1.46801825
|
||
1.52082428 1.61534465 1.67109701 2.15271855 2.29027560
|
||
2.44105256 2.50273618 2.81407169 3.24485793 3.93223678
|
||
|
||
2 B1 -8.02941831 -0.48428123 0.29661581 0.44930674 0.85552503
|
||
1.13496996 1.37707264 1.55095807 1.78708967 2.21623855
|
||
2.31818252 3.27442367 3.89252753 3.89468485 4.28953833
|
||
4.39892140 4.80060908 5.37257879 6.31493380 6.42037570
|
||
8.34558327 8.77339030
|
||
|
||
3 B2 -8.02941831 -0.48428123 0.29661581 0.44930674 0.85552503
|
||
1.13496996 1.37707264 1.55095807 1.78708967 2.21623855
|
||
2.31818252 3.27442367 3.89252753 3.89468485 4.28953833
|
||
4.39892140 4.80060908 5.37257879 6.31493380 6.42037570
|
||
8.34558327 8.77339030
|
||
|
||
4 A2 0.51172523 1.46801825 1.52082428 2.50273618 3.93223678
|
||
4.00509205 4.22562762 4.38939868 7.54394046 8.27073229
|
||
8.71104792
|
||
|
||
E(LUMO) : 0.12170616 au (symmetry 1)
|
||
- E(HOMO) : -0.48428123 au (symmetry 3)
|
||
------------------------------------------
|
||
gap : 0.60598739 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 1.425 0.416
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep A1 in C2v )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -460.038289569561
|
||
@ Nuclear repulsion: 8.947368421053
|
||
@ Electronic energy: -468.985657990613
|
||
|
||
@ Final gradient norm: 0.000000661331
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 19:10:05 2020
|
||
Host name : nazare092.cluster
|
||
|
||
|
||
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
||
|
||
File label for MO orbitals: 22Jan20 FOCKDIIS
|
||
|
||
(Only coefficients > 0.0100 are printed.)
|
||
|
||
Molecular orbitals for symmetry species 1 (A1 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 H :s -0.0001 -0.0031 -0.0110 0.6813 -0.7534 0.1393 0.0941
|
||
2 H :s 0.0005 0.0007 0.0046 -0.0502 0.0503 0.3039 -0.4468
|
||
3 H :s 0.0003 0.0016 0.0108 -0.2721 0.2553 0.6969 2.2288
|
||
4 H :s 0.0000 0.0014 0.0030 -0.1936 0.1990 3.4285 0.0361
|
||
5 H :pz -0.0002 -0.0006 -0.0002 0.0141 -0.0103 0.0474 0.0592
|
||
6 H :pz 0.0010 0.0009 -0.0001 -0.0022 0.0001 -0.1067 -0.3786
|
||
7 H :pz 0.0001 0.0000 0.0017 0.0046 0.0245 0.7171 0.2584
|
||
10 H :dzz 0.0000 -0.0002 -0.0002 0.0034 -0.0029 0.0107 -0.0071
|
||
11 H :dxx 0.0000 0.0001 -0.0001 0.0008 0.0029 0.0627 -0.0969
|
||
12 H :dyy 0.0000 0.0001 -0.0001 0.0008 0.0029 0.0627 -0.0969
|
||
13 H :dzz 0.0001 0.0000 -0.0000 0.0017 0.0035 0.1319 -0.1660
|
||
14 H :fxxz -0.0001 -0.0001 0.0002 0.0016 -0.0005 0.0181 0.0149
|
||
15 H :fyyz -0.0001 -0.0001 0.0002 0.0016 -0.0005 0.0181 0.0149
|
||
16 H :fzzz -0.0001 -0.0002 0.0001 0.0021 -0.0013 0.0279 0.0173
|
||
17 Cl :s 1.0002 -0.0002 -0.0000 -0.0001 0.0003 -0.0010 0.0038
|
||
18 Cl :s 0.0020 -1.0055 0.0028 -0.0107 0.0102 -0.0264 0.0600
|
||
19 Cl :s 0.0053 -0.0182 -0.0062 0.8742 0.3918 -0.3025 -0.0097
|
||
20 Cl :s 0.0010 0.0093 -0.0011 0.0307 -0.0246 0.6371 -1.0409
|
||
21 Cl :s -0.0035 -0.0166 -0.0019 -0.0591 -0.0263 -0.1612 0.2523
|
||
22 Cl :s -0.0013 0.0014 0.0026 -0.0806 0.2149 -5.5095 2.1244
|
||
23 Cl :pz -0.0031 -0.0032 0.9891 0.0128 -0.0157 -0.1483 -0.3089
|
||
24 Cl :pz -0.0103 -0.0222 -0.0336 -0.2021 0.7996 -0.3489 -1.2336
|
||
25 Cl :pz 0.0062 0.0151 0.0211 -0.0076 0.0123 0.8441 2.2381
|
||
26 Cl :pz 0.0060 0.0126 0.0294 0.0531 -0.0220 -0.5964 -5.4285
|
||
27 Cl :pz 0.0023 0.0053 0.0070 0.0421 -0.0872 1.5683 2.4790
|
||
28 Cl :dxx -0.0005 0.0033 0.0007 -0.0082 0.0171 0.0090 -0.0641
|
||
29 Cl :dyy -0.0005 0.0033 0.0007 -0.0082 0.0171 0.0090 -0.0641
|
||
30 Cl :dzz -0.0005 0.0010 -0.0010 0.0232 -0.0400 0.0236 0.0212
|
||
31 Cl :dxx 0.0001 -0.0014 -0.0002 0.0155 -0.0228 0.1136 -0.1170
|
||
32 Cl :dyy 0.0001 -0.0014 -0.0002 0.0155 -0.0228 0.1136 -0.1170
|
||
33 Cl :dzz -0.0001 0.0048 0.0031 -0.0210 0.0414 -0.0493 -0.0963
|
||
34 Cl :dxx -0.0000 0.0016 -0.0002 0.0060 -0.0065 0.5100 -0.5496
|
||
35 Cl :dyy -0.0000 0.0016 -0.0002 0.0060 -0.0065 0.5100 -0.5496
|
||
36 Cl :dzz -0.0001 0.0013 -0.0013 0.0153 -0.0509 0.1878 -0.6948
|
||
37 Cl :fxxz -0.0002 -0.0008 -0.0016 0.0019 -0.0030 0.0029 0.0357
|
||
38 Cl :fyyz -0.0002 -0.0008 -0.0016 0.0019 -0.0030 0.0029 0.0357
|
||
39 Cl :fzzz -0.0002 -0.0008 -0.0011 -0.0017 0.0019 0.0135 0.0084
|
||
40 Cl :fxxz -0.0001 -0.0003 -0.0014 -0.0004 -0.0035 0.1561 0.6982
|
||
41 Cl :fyyz -0.0001 -0.0003 -0.0014 -0.0004 -0.0035 0.1561 0.6982
|
||
42 Cl :fzzz -0.0001 -0.0002 -0.0012 -0.0039 0.0053 0.2071 0.6841
|
||
43 Cl :g500 -0.0000 0.0006 0.0001 -0.0014 0.0031 0.0022 -0.0160
|
||
44 Cl :g500 -0.0001 0.0012 0.0001 -0.0029 0.0062 0.0045 -0.0321
|
||
45 Cl :g500 -0.0001 0.0006 -0.0002 0.0026 -0.0040 0.0171 -0.0138
|
||
46 Cl :g500 -0.0000 0.0006 0.0001 -0.0014 0.0031 0.0022 -0.0160
|
||
47 Cl :g500 -0.0001 0.0006 -0.0002 0.0026 -0.0040 0.0171 -0.0138
|
||
48 Cl :g500 -0.0000 -0.0000 -0.0004 0.0046 -0.0080 0.0107 0.0078
|
||
|
||
Orbital 8 9 10 11 12 13 14
|
||
1 H :s 0.1647 0.2156 -0.0000 0.7894 0.3905 1.7311 -0.5625
|
||
2 H :s -0.4863 -0.4404 -0.0000 0.3174 1.8288 3.5537 -2.7429
|
||
3 H :s -1.4578 -3.2231 -0.0000 -5.1416 13.1859 2.2279 -21.4441
|
||
4 H :s 2.0802 -4.7119 0.0000 0.0521 -0.9675 -0.5619 -3.5281
|
||
5 H :pz -0.0025 -0.0954 0.0000 0.5387 -0.2696 -0.7309 0.2308
|
||
6 H :pz -0.1872 0.2457 -0.0000 -1.7140 1.7333 3.8532 -1.8600
|
||
7 H :pz -1.0050 -1.9810 -0.0000 1.0939 4.7047 0.6565 -9.5255
|
||
8 H :dxx -0.0044 -0.0023 -0.0017 0.0088 0.0043 0.0163 -0.0060
|
||
9 H :dyy -0.0044 -0.0023 0.0017 0.0088 0.0043 0.0163 -0.0060
|
||
10 H :dzz -0.0073 -0.0155 -0.0000 0.0246 0.0232 0.0501 -0.0390
|
||
11 H :dxx -0.0700 -0.0779 0.0041 0.1070 0.1621 0.5989 -0.2269
|
||
12 H :dyy -0.0700 -0.0779 -0.0041 0.1070 0.1621 0.5989 -0.2269
|
||
13 H :dzz -0.1837 -0.1662 -0.0000 0.3699 0.5470 0.8653 -0.9280
|
||
14 H :fxxz -0.0044 -0.0276 -0.0007 0.1931 -0.0926 -0.2474 0.0828
|
||
15 H :fyyz -0.0044 -0.0276 0.0007 0.1931 -0.0926 -0.2474 0.0828
|
||
16 H :fzzz -0.0098 -0.0486 0.0000 0.2209 -0.0781 -0.2636 0.0348
|
||
17 Cl :s -0.0123 0.0080 -0.0000 0.0049 0.0252 0.0006 0.0203
|
||
18 Cl :s -0.2135 0.1380 -0.0000 0.0898 0.4782 0.0071 0.4061
|
||
19 Cl :s -0.4284 0.0634 -0.0000 0.3404 1.7754 -0.0618 1.5761
|
||
20 Cl :s 4.0770 -4.1408 -0.0000 -2.8632 -8.0660 0.7141 -12.0633
|
||
21 Cl :s 1.2846 2.3428 0.0000 2.5477 -1.5553 -5.3803 27.1575
|
||
22 Cl :s -15.0852 17.2335 0.0000 5.7591 15.0608 0.5581 20.2382
|
||
23 Cl :pz 0.0053 0.4726 0.0000 0.0145 -0.0224 0.8404 0.1090
|
||
24 Cl :pz 0.3049 2.0832 -0.0000 -0.1140 0.3649 2.6805 -0.0582
|
||
25 Cl :pz -0.0438 -2.8555 0.0000 -0.3813 1.0687 -6.7616 -1.7719
|
||
26 Cl :pz -1.6366 3.7606 -0.0000 1.3469 5.9128 22.0660 -10.3785
|
||
27 Cl :pz 1.0433 -3.9400 0.0000 -1.5504 0.5733 -1.8222 -3.2942
|
||
28 Cl :dxx 0.0840 -0.1179 -0.0683 -0.1081 -0.2586 -0.0348 -0.1826
|
||
29 Cl :dyy 0.0840 -0.1179 0.0683 -0.1081 -0.2586 -0.0348 -0.1826
|
||
30 Cl :dzz 0.1877 -0.0471 0.0000 0.0881 -0.1845 0.0658 -0.3114
|
||
31 Cl :dxx 0.5621 -0.5814 -0.0513 -0.3099 -0.9920 0.2337 -1.8543
|
||
32 Cl :dyy 0.5621 -0.5814 0.0513 -0.3099 -0.9920 0.2337 -1.8543
|
||
33 Cl :dzz 0.6310 -0.4243 -0.0000 -0.8755 -1.6787 -0.5862 -0.6182
|
||
34 Cl :dxx 2.2491 -2.2995 -0.4879 -1.2505 -3.5698 0.2675 -3.2974
|
||
35 Cl :dyy 2.2491 -2.2995 0.4879 -1.2505 -3.5698 0.2675 -3.2974
|
||
36 Cl :dzz 2.7942 -1.0982 0.0000 0.2257 -6.4573 -2.2171 1.2612
|
||
37 Cl :fxxz 0.0056 -0.0235 -0.0007 -0.0302 0.0132 -0.0791 -0.0050
|
||
38 Cl :fyyz 0.0056 -0.0235 0.0007 -0.0302 0.0132 -0.0791 -0.0050
|
||
39 Cl :fzzz -0.0162 -0.0283 -0.0000 0.0293 0.0602 -0.0186 -0.0930
|
||
40 Cl :fxxz 0.0693 -0.6632 0.0103 -0.1980 0.0766 -2.3730 -0.0975
|
||
41 Cl :fyyz 0.0693 -0.6632 -0.0103 -0.1980 0.0766 -2.3730 -0.0975
|
||
42 Cl :fzzz -0.0209 -0.7907 0.0000 -0.3476 0.5280 -1.8445 -0.6912
|
||
43 Cl :g500 0.0254 -0.0278 0.0082 -0.0231 -0.0688 -0.0076 -0.0569
|
||
44 Cl :g500 0.0509 -0.0555 -0.0000 -0.0463 -0.1377 -0.0152 -0.1138
|
||
45 Cl :g500 0.0646 -0.0674 0.0061 -0.0069 -0.1014 0.0271 -0.1812
|
||
46 Cl :g500 0.0254 -0.0278 -0.0082 -0.0231 -0.0688 -0.0076 -0.0569
|
||
47 Cl :g500 0.0646 -0.0674 -0.0061 -0.0069 -0.1014 0.0271 -0.1812
|
||
48 Cl :g500 0.0490 -0.0313 0.0000 0.0247 -0.0732 -0.0249 -0.0725
|
||
|
||
Orbital 15
|
||
11 H :dxx -0.0394
|
||
12 H :dyy 0.0394
|
||
28 Cl :dxx -0.4548
|
||
29 Cl :dyy 0.4548
|
||
31 Cl :dxx 0.7930
|
||
32 Cl :dyy -0.7930
|
||
34 Cl :dxx 0.5187
|
||
35 Cl :dyy -0.5187
|
||
40 Cl :fxxz 0.0370
|
||
41 Cl :fyyz -0.0370
|
||
43 Cl :g500 -0.1479
|
||
45 Cl :g500 -0.1464
|
||
46 Cl :g500 0.1479
|
||
47 Cl :g500 0.1464
|
||
|
||
Molecular orbitals for symmetry species 2 (B1 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 H :px 0.0002 -0.0094 0.0820 -0.3827 -0.5906 0.1168 -0.8513
|
||
2 H :px -0.0004 0.0040 -0.3304 1.3298 2.0650 -0.6012 3.2146
|
||
3 H :px -0.0001 -0.0267 0.0483 -0.8848 -3.2486 -0.8302 -0.2858
|
||
4 H :dxz 0.0001 -0.0018 -0.0015 -0.0038 0.0177 -0.0036 -0.0050
|
||
5 H :dxz -0.0002 -0.0032 -0.0648 -0.0521 -0.3936 -0.3563 0.0459
|
||
6 H :fxxx 0.0000 -0.0017 0.0307 -0.1414 -0.2216 0.0459 -0.3274
|
||
7 H :fxyy 0.0000 -0.0017 0.0307 -0.1414 -0.2216 0.0459 -0.3274
|
||
8 H :fxzz 0.0000 -0.0022 0.0239 -0.1496 -0.2562 0.0119 -0.3252
|
||
9 Cl :px 0.9955 0.0075 1.1592 0.1873 0.0765 3.1590 0.1962
|
||
10 Cl :px -0.0169 -0.9488 4.4707 0.7291 0.4086 10.1259 0.6012
|
||
11 Cl :px 0.0086 -0.0219 -5.1449 -0.7575 -0.0575 -15.5681 -1.0637
|
||
12 Cl :px 0.0095 0.0275 8.4484 1.2483 0.7834 26.8628 1.6806
|
||
13 Cl :px 0.0034 -0.0256 -3.2376 -0.1230 0.5351 -4.6791 -0.2158
|
||
14 Cl :dxz -0.0027 0.0108 -0.0209 0.1642 -0.0728 -0.0123 -0.7452
|
||
15 Cl :dxz 0.0070 -0.0097 0.0092 -0.0626 -0.2569 -0.1356 1.2968
|
||
16 Cl :dxz -0.0002 0.0091 -0.0072 0.5186 -1.9150 -0.5454 1.1017
|
||
17 Cl :fxxx -0.0004 0.0006 -0.0198 0.0005 0.0061 -0.0746 -0.0070
|
||
18 Cl :fxyy -0.0004 0.0006 -0.0198 0.0005 0.0061 -0.0746 -0.0070
|
||
19 Cl :fxzz -0.0001 -0.0017 -0.0051 0.0006 0.0249 -0.0312 0.0030
|
||
20 Cl :fxxx -0.0002 -0.0031 -1.1266 -0.1532 -0.0056 -3.6206 -0.2670
|
||
21 Cl :fxyy -0.0002 -0.0031 -1.1266 -0.1532 -0.0056 -3.6206 -0.2670
|
||
22 Cl :fxzz -0.0003 -0.0073 -1.0937 -0.1300 0.2706 -3.4319 -0.2355
|
||
23 Cl :g500 -0.0007 0.0017 -0.0056 0.0087 0.0316 0.0069 -0.2383
|
||
24 Cl :g500 -0.0007 0.0017 -0.0056 0.0087 0.0316 0.0069 -0.2383
|
||
25 Cl :g500 -0.0008 0.0020 -0.0162 0.0049 -0.0192 -0.0423 -0.2351
|
||
|
||
Orbital 8 9 10 11 12
|
||
1 H :px 0.0000 0.2106 -2.1367 -0.8357 -1.3591
|
||
2 H :px -0.0000 -1.1929 8.2159 3.1945 6.2632
|
||
3 H :px 0.0000 -2.9867 -1.6288 -0.8781 2.6850
|
||
4 H :dxz 0.0000 0.0140 0.0329 0.0038 -0.1287
|
||
5 H :dxz -0.0000 -1.0623 -0.3992 -0.1961 3.1811
|
||
6 H :fxxx 0.0008 0.0649 -0.7983 -0.3074 -0.4769
|
||
7 H :fxyy -0.0025 0.0649 -0.7983 -0.3074 -0.4769
|
||
8 H :fxzz 0.0000 -0.0187 -0.8382 -0.3300 -0.3344
|
||
9 Cl :px -0.0000 -0.0851 -0.2078 1.0295 1.2426
|
||
10 Cl :px -0.0000 -0.3819 -1.1573 4.6598 4.0488
|
||
11 Cl :px 0.0000 -0.1174 2.8773 -11.3415 -4.9846
|
||
12 Cl :px 0.0000 3.0612 -8.1485 30.4522 1.9837
|
||
13 Cl :px 0.0000 0.3666 0.9642 -2.5870 -1.3948
|
||
14 Cl :dxz -0.0000 0.2329 0.4552 0.2115 0.5425
|
||
15 Cl :dxz -0.0000 -0.7504 -0.8601 -0.4513 0.4418
|
||
16 Cl :dxz 0.0000 -2.1463 -0.1926 -0.2351 1.7143
|
||
17 Cl :fxxx 0.0216 -0.0046 0.0348 -0.1857 -0.0213
|
||
18 Cl :fxyy -0.0649 -0.0046 0.0348 -0.1857 -0.0213
|
||
19 Cl :fxzz -0.0000 0.0430 0.1608 -0.1218 -0.0727
|
||
20 Cl :fxxx -0.2169 -0.4024 1.2225 -4.1063 -0.5311
|
||
21 Cl :fxyy 0.6506 -0.4024 1.2225 -4.1063 -0.5311
|
||
22 Cl :fxzz -0.0000 1.2233 0.6438 -4.2380 -2.1295
|
||
23 Cl :g500 0.0013 0.0948 0.1506 0.0745 0.1344
|
||
24 Cl :g500 -0.0039 0.0948 0.1506 0.0745 0.1344
|
||
25 Cl :g500 -0.0000 -0.0451 0.1132 0.0509 0.3202
|
||
|
||
Molecular orbitals for symmetry species 3 (B2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 H :py 0.0002 -0.0094 0.0820 -0.3827 -0.5906 0.1168 -0.8513
|
||
2 H :py -0.0004 0.0040 -0.3304 1.3298 2.0650 -0.6012 3.2146
|
||
3 H :py -0.0001 -0.0267 0.0483 -0.8848 -3.2486 -0.8302 -0.2858
|
||
4 H :dyz 0.0001 -0.0018 -0.0015 -0.0038 0.0177 -0.0036 -0.0050
|
||
5 H :dyz -0.0002 -0.0032 -0.0648 -0.0521 -0.3936 -0.3563 0.0459
|
||
6 H :fxxy 0.0000 -0.0017 0.0307 -0.1414 -0.2216 0.0459 -0.3274
|
||
7 H :fyyy 0.0000 -0.0017 0.0307 -0.1414 -0.2216 0.0459 -0.3274
|
||
8 H :fyzz 0.0000 -0.0022 0.0239 -0.1496 -0.2562 0.0119 -0.3252
|
||
9 Cl :py 0.9955 0.0075 1.1592 0.1873 0.0765 3.1590 0.1962
|
||
10 Cl :py -0.0169 -0.9488 4.4707 0.7291 0.4086 10.1259 0.6012
|
||
11 Cl :py 0.0086 -0.0219 -5.1449 -0.7575 -0.0575 -15.5681 -1.0637
|
||
12 Cl :py 0.0095 0.0275 8.4484 1.2483 0.7834 26.8628 1.6806
|
||
13 Cl :py 0.0034 -0.0256 -3.2376 -0.1230 0.5351 -4.6791 -0.2158
|
||
14 Cl :dyz -0.0027 0.0108 -0.0209 0.1642 -0.0728 -0.0123 -0.7452
|
||
15 Cl :dyz 0.0070 -0.0097 0.0092 -0.0626 -0.2569 -0.1356 1.2968
|
||
16 Cl :dyz -0.0002 0.0091 -0.0072 0.5186 -1.9150 -0.5454 1.1017
|
||
17 Cl :fxxy -0.0004 0.0006 -0.0198 0.0005 0.0061 -0.0746 -0.0070
|
||
18 Cl :fyyy -0.0004 0.0006 -0.0198 0.0005 0.0061 -0.0746 -0.0070
|
||
19 Cl :fyzz -0.0001 -0.0017 -0.0051 0.0006 0.0249 -0.0312 0.0030
|
||
20 Cl :fxxy -0.0002 -0.0031 -1.1266 -0.1532 -0.0056 -3.6206 -0.2670
|
||
21 Cl :fyyy -0.0002 -0.0031 -1.1266 -0.1532 -0.0056 -3.6206 -0.2670
|
||
22 Cl :fyzz -0.0003 -0.0073 -1.0937 -0.1300 0.2706 -3.4319 -0.2355
|
||
23 Cl :g500 -0.0007 0.0017 -0.0056 0.0087 0.0316 0.0069 -0.2383
|
||
24 Cl :g500 -0.0007 0.0017 -0.0056 0.0087 0.0316 0.0069 -0.2383
|
||
25 Cl :g500 -0.0008 0.0020 -0.0162 0.0049 -0.0192 -0.0423 -0.2351
|
||
|
||
Orbital 8 9 10 11 12
|
||
1 H :py 0.0000 0.2106 -2.1367 -0.8357 -1.3591
|
||
2 H :py -0.0000 -1.1929 8.2159 3.1945 6.2632
|
||
3 H :py -0.0000 -2.9867 -1.6288 -0.8781 2.6850
|
||
4 H :dyz 0.0000 0.0140 0.0329 0.0038 -0.1287
|
||
5 H :dyz -0.0000 -1.0623 -0.3992 -0.1961 3.1811
|
||
6 H :fxxy -0.0025 0.0649 -0.7983 -0.3074 -0.4769
|
||
7 H :fyyy 0.0008 0.0649 -0.7983 -0.3074 -0.4769
|
||
8 H :fyzz 0.0000 -0.0187 -0.8382 -0.3300 -0.3344
|
||
9 Cl :py -0.0000 -0.0851 -0.2078 1.0295 1.2426
|
||
10 Cl :py -0.0000 -0.3819 -1.1573 4.6598 4.0488
|
||
11 Cl :py 0.0000 -0.1174 2.8773 -11.3415 -4.9846
|
||
12 Cl :py 0.0000 3.0612 -8.1485 30.4522 1.9837
|
||
13 Cl :py 0.0000 0.3666 0.9642 -2.5870 -1.3948
|
||
14 Cl :dyz -0.0000 0.2329 0.4552 0.2115 0.5425
|
||
15 Cl :dyz -0.0000 -0.7504 -0.8601 -0.4513 0.4418
|
||
16 Cl :dyz 0.0000 -2.1463 -0.1926 -0.2351 1.7143
|
||
17 Cl :fxxy -0.0649 -0.0046 0.0348 -0.1857 -0.0213
|
||
18 Cl :fyyy 0.0216 -0.0046 0.0348 -0.1857 -0.0213
|
||
19 Cl :fyzz -0.0000 0.0430 0.1608 -0.1218 -0.0727
|
||
20 Cl :fxxy 0.6506 -0.4024 1.2225 -4.1063 -0.5311
|
||
21 Cl :fyyy -0.2169 -0.4024 1.2225 -4.1063 -0.5311
|
||
22 Cl :fyzz -0.0000 1.2233 0.6438 -4.2380 -2.1295
|
||
23 Cl :g500 -0.0039 0.0948 0.1506 0.0745 0.1344
|
||
24 Cl :g500 0.0013 0.0948 0.1506 0.0745 0.1344
|
||
25 Cl :g500 0.0000 -0.0451 0.1132 0.0509 0.3202
|
||
|
||
Molecular orbitals for symmetry species 4 (A2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 H :dxy 0.0034 0.0117 0.0189 -0.1528 0.0000 -0.0056 -0.0650
|
||
2 H :dxy -0.0082 -0.0787 -0.0738 1.4555 0.0000 0.0081 0.1080
|
||
3 H :fxyz 0.0013 0.0031 0.0245 0.0332 0.0000 -0.0147 -0.1086
|
||
4 Cl :dxy 0.1367 -0.9097 0.1150 -0.1426 0.0000 -0.3714 0.0417
|
||
5 Cl :dxy 0.1027 1.5859 -0.1906 0.2277 -0.0000 -2.4712 0.1398
|
||
6 Cl :dxy 0.9758 1.0375 -0.0799 -0.3211 0.0000 -0.6110 0.0022
|
||
7 Cl :fxyz 0.0013 -0.0014 -0.0956 -0.0361 0.0000 0.0400 1.1739
|
||
8 Cl :fxyz -0.0206 0.0741 1.0148 0.8553 -0.0000 -0.0191 -0.6145
|
||
9 Cl :g500 -0.0165 -0.2957 0.0361 -0.0441 -0.2887 0.4424 -0.0029
|
||
10 Cl :g500 -0.0165 -0.2957 0.0361 -0.0441 0.2887 0.4424 -0.0029
|
||
11 Cl :g500 -0.0121 -0.2928 0.0249 -0.0677 0.0000 0.3359 -0.1442
|
||
|
||
Orbital 8 9 10
|
||
1 H :dxy 0.0353 0.0839 -1.2668
|
||
2 H :dxy -0.8848 0.8437 0.8435
|
||
3 H :fxyz -0.0870 1.3836 0.1514
|
||
4 Cl :dxy -0.0102 -0.2994 0.3331
|
||
5 Cl :dxy -0.4142 0.7647 -1.2406
|
||
6 Cl :dxy 0.1107 -0.0464 -0.1440
|
||
7 Cl :fxyz 0.2871 0.6244 -0.1070
|
||
8 Cl :fxyz -0.6484 0.3507 0.2883
|
||
9 Cl :g500 -0.0458 -0.0554 0.1202
|
||
10 Cl :g500 -0.0458 -0.0554 0.1202
|
||
11 Cl :g500 0.8652 -0.6615 0.1248
|
||
|
||
Total CPU time used in SIRIUS : 1.49 seconds
|
||
Total wall time used in SIRIUS : 0.43 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 19:10:05 2020
|
||
Host name : nazare092.cluster
|
||
|
||
NOTE: 1 informational messages have been issued.
|
||
Check output, result, and error files for "INFO".
|
||
|
||
|
||
.---------------------------------------.
|
||
| End of Wave Function Section (SIRIUS) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
.------------------------------------------.
|
||
| Starting in Coupled Cluster Section (CC) |
|
||
`------------------------------------------'
|
||
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* START OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 307
|
||
Number of t2 amplitudes : 108108
|
||
Total number of amplitudes in ccsd : 108415
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -460.3948087349011189
|
||
Iter. 1: Coupled cluster CC2 energy : -460.3947755491870453
|
||
Iter. 2: Coupled cluster CC2 energy : -460.3959065480798358
|
||
Iter. 3: Coupled cluster CC2 energy : -460.3959793945090269
|
||
Iter. 4: Coupled cluster CC2 energy : -460.3959355295107230
|
||
Iter. 5: Coupled cluster CC2 energy : -460.3959377368060473
|
||
Iter. 6: Coupled cluster CC2 energy : -460.3959389044363206
|
||
Iter. 7: Coupled cluster CC2 energy : -460.3959387180171348
|
||
Iter. 8: Coupled cluster CC2 energy : -460.3959386707320505
|
||
Iter. 9: Coupled cluster CC2 energy : -460.3959386783384957
|
||
|
||
CC2 energy converged to within 0.10D-07 is -460.395938678338
|
||
Final 2-norm of the CC vector function: 2.73842820D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -460.0382895696
|
||
|
||
Total MP2 energy: -460.3948087349
|
||
|
||
Total CC2 energy: -460.3959386783
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating singlet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
E-intermediates calculated
|
||
Fock-intermediate calculated
|
||
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
||
* *
|
||
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
|
||
+--------------------------+
|
||
! CC2 Excitation Energies !
|
||
+--------------------------+
|
||
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108415
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.239
|
||
Start vector guessed from diagonal
|
||
... selected element no.285
|
||
Start vector guessed from diagonal
|
||
... selected element no.173
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5210152205 14.1775453438
|
||
2 0.5357604943 14.5787846545
|
||
3 0.5672453804 15.4355319882
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -459.874923457855175
|
||
@@ 1 2 -459.860178184055485
|
||
@@ 1 3 -459.828693297909638
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1775 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5984 %
|
||
|
||
Double Excitation Contribution : 2.4016 %
|
||
|
||
||T1||/||T2|| : 6.3748
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | -0.695407 |
|
||
| 3 3 | 1 2 | 285 | | 0.695407 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.047908 |
|
||
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.047908 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9858
|
||
|
||
Printed all single excitations greater than 0.197584
|
||
|
||
Printed all double excitations greater than 0.030994
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5788 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4624 %
|
||
|
||
Double Excitation Contribution : 3.5376 %
|
||
|
||
||T1||/||T2|| : 5.2219
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 173 | | 0.918385 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | 0.043324 |
|
||
| 2 1 2 1 | 2 1 2 4 | 240 130 | 28810 | -0.038517 |
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.052683 |
|
||
| 3 1 3 1 | 2 1 2 4 | 286 130 | 40885 | -0.038517 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | -0.052683 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9240
|
||
|
||
Printed all single excitations greater than 0.196431
|
||
|
||
Printed all double excitations greater than 0.037617
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4355 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7763 %
|
||
|
||
Double Excitation Contribution : 3.2237 %
|
||
|
||
||T1||/||T2|| : 5.4791
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 5 | 174 | | -0.275726 |
|
||
| 2 2 | 1 2 | 239 | | 0.647440 |
|
||
| 3 3 | 1 2 | 285 | | 0.647440 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.047945 |
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | 40709 | -0.074007 |
|
||
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.047945 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9615
|
||
|
||
Printed all single excitations greater than 0.196750
|
||
|
||
Printed all double excitations greater than 0.035909
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 216523
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.239
|
||
Start vector guessed from diagonal
|
||
... selected element no.285
|
||
Start vector guessed from diagonal
|
||
... selected element no.173
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4873984259 13.2627858301
|
||
2 0.4987254093 13.5710087272
|
||
3 0.5089192465 13.8483971485
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -459.908540252451985
|
||
@@ 1 2 -459.897213269056749
|
||
@@ 1 3 -459.887019431831504
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2628 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3970 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2352 % / 0.3678 %
|
||
|
||
||T1||/||T2|| : 12.8394
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 173 | | 0.265497 |
|
||
| 2 2 | 1 2 | 239 | | 0.647701 |
|
||
| 3 3 | 1 2 | 285 | | 0.647701 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.027913 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9541
|
||
|
||
|
||
Printed all single excitations greater than 0.199396
|
||
|
||
|
||
Printed all double excitations greater than 0.015530
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.5710 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2907 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2328 % / 0.4765 %
|
||
|
||
||T1||/||T2|| : 11.8315
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 173 | | 0.442100 |
|
||
| 1 1 | 3 5 | 175 | | 0.290083 |
|
||
| 1 1 | 4 5 | 176 | | 0.240403 |
|
||
| 2 2 | 1 2 | 239 | | -0.234541 |
|
||
| 2 2 | 2 2 | 240 | | -0.494785 |
|
||
| 3 3 | 1 2 | 285 | | -0.234541 |
|
||
| 3 3 | 2 2 | 286 | | -0.494785 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 4 4 | 131 130 | (-) 8645 | -0.003404 |
|
||
| 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | 0.005098 |
|
||
| 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | 0.004952 |
|
||
| 1 1 1 1 | 3 1 5 4 | 175 130 | (-) 15355 | 0.008962 |
|
||
| 1 1 1 1 | 4 1 5 4 | 176 130 | (+) 15530 | 0.007249 |
|
||
| 1 1 1 1 | 4 1 5 4 | 176 130 | (-) 15530 | 0.005601 |
|
||
| 1 1 1 1 | 9 1 5 4 | 181 130 | (+) 16420 | -0.004737 |
|
||
| 1 1 1 1 | 1 3 5 4 | 173 132 | (-) 15010 | -0.003625 |
|
||
| 1 1 1 1 | 3 4 5 4 | 175 133 | (-) 15358 | 0.004490 |
|
||
| 1 1 1 1 | 1 6 5 4 | 173 135 | (-) 15013 | -0.003776 |
|
||
| 1 1 1 1 | 2 1 5 5 | 174 173 | (-) 15224 | -0.005042 |
|
||
| 1 1 1 1 | 3 1 5 5 | 175 173 | (-) 15398 | 0.005952 |
|
||
| 1 1 1 1 | 4 1 5 5 | 176 173 | (-) 15573 | 0.005195 |
|
||
| 1 1 1 1 | 7 1 5 5 | 179 173 | (-) 16104 | 0.004313 |
|
||
| 1 1 1 1 | 8 1 5 5 | 180 173 | (-) 16283 | -0.004597 |
|
||
| 1 1 1 1 | 6 4 5 5 | 178 176 | (-) 15929 | 0.004121 |
|
||
| 2 1 2 1 | 2 1 2 4 | 240 130 | (+) 28810 | -0.005045 |
|
||
| 2 1 2 1 | 2 1 2 4 | 240 130 | (-) 28810 | -0.011695 |
|
||
| 2 1 2 1 | 5 1 2 4 | 243 130 | (+) 29533 | 0.004072 |
|
||
| 2 1 2 1 | 2 2 2 4 | 240 131 | (-) 28811 | -0.005833 |
|
||
| 2 1 2 1 | 2 3 2 4 | 240 132 | (+) 28812 | -0.005274 |
|
||
| 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | -0.006230 |
|
||
| 2 1 2 1 | 5 3 2 4 | 243 132 | (-) 29535 | 0.003821 |
|
||
| 2 1 2 1 | 2 4 2 4 | 240 133 | (-) 28813 | -0.008521 |
|
||
| 2 1 2 1 | 2 5 2 4 | 240 134 | (+) 28814 | -0.003911 |
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | -0.010521 |
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | -0.009651 |
|
||
| 2 1 2 1 | 2 1 2 5 | 240 173 | (-) 28853 | -0.004612 |
|
||
| 2 1 2 1 | 4 1 2 5 | 242 173 | (+) 29334 | 0.005239 |
|
||
| 2 1 2 1 | 4 1 2 5 | 242 173 | (-) 29334 | 0.005332 |
|
||
| 2 1 2 1 | 1 2 2 5 | 239 174 | (-) 28615 | -0.005449 |
|
||
| 2 1 2 1 | 2 2 2 5 | 240 174 | (+) 28854 | 0.003667 |
|
||
| 2 1 2 1 | 3 2 2 5 | 241 174 | (+) 29094 | -0.003732 |
|
||
| 2 1 2 1 | 1 3 2 5 | 239 175 | (+) 28616 | -0.006018 |
|
||
| 2 1 2 1 | 2 3 2 5 | 240 175 | (+) 28855 | -0.005611 |
|
||
| 2 1 2 1 | 3 3 2 5 | 241 175 | (+) 29095 | -0.006006 |
|
||
| 2 1 2 1 | 3 3 2 5 | 241 175 | (-) 29095 | 0.004024 |
|
||
| 2 1 2 1 | 7 3 2 5 | 245 175 | (+) 30065 | 0.003551 |
|
||
| 2 1 2 1 | 7 3 2 5 | 245 175 | (-) 30065 | -0.003448 |
|
||
| 2 1 2 1 | 3 4 2 5 | 241 176 | (+) 29096 | -0.003718 |
|
||
| 2 1 2 1 | 3 4 2 5 | 241 176 | (-) 29096 | 0.004914 |
|
||
| 2 1 2 1 | 3 5 2 5 | 241 177 | (+) 29097 | -0.003507 |
|
||
| 2 1 2 1 | 2 6 2 5 | 240 178 | (+) 28858 | 0.006226 |
|
||
| 2 1 2 1 | 2 7 2 5 | 240 179 | (+) 28859 | -0.004310 |
|
||
| 2 1 2 1 | 2 8 2 5 | 240 180 | (+) 28860 | -0.003554 |
|
||
| 2 1 2 1 | 2 13 2 5 | 240 185 | (+) 28865 | 0.003803 |
|
||
| 3 1 3 1 | 2 1 2 4 | 286 130 | (+) 40885 | -0.005045 |
|
||
| 3 1 3 1 | 2 1 2 4 | 286 130 | (-) 40885 | -0.011695 |
|
||
| 3 1 3 1 | 5 1 2 4 | 289 130 | (+) 41746 | 0.004072 |
|
||
| 3 1 3 1 | 2 2 2 4 | 286 131 | (-) 40886 | -0.005833 |
|
||
| 3 1 3 1 | 2 3 2 4 | 286 132 | (+) 40887 | -0.005274 |
|
||
| 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | -0.006230 |
|
||
| 3 1 3 1 | 5 3 2 4 | 289 132 | (-) 41748 | 0.003821 |
|
||
| 3 1 3 1 | 2 4 2 4 | 286 133 | (-) 40888 | -0.008521 |
|
||
| 3 1 3 1 | 2 5 2 4 | 286 134 | (+) 40889 | 0.003911 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | -0.010521 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | -0.009651 |
|
||
| 3 1 3 1 | 2 1 2 5 | 286 173 | (-) 40928 | -0.004612 |
|
||
| 3 1 3 1 | 4 1 2 5 | 288 173 | (+) 41501 | 0.005239 |
|
||
| 3 1 3 1 | 4 1 2 5 | 288 173 | (-) 41501 | 0.005332 |
|
||
| 3 1 3 1 | 1 2 2 5 | 285 174 | (-) 40644 | -0.005449 |
|
||
| 3 1 3 1 | 2 2 2 5 | 286 174 | (+) 40929 | 0.003667 |
|
||
| 3 1 3 1 | 3 2 2 5 | 287 174 | (+) 41215 | -0.003732 |
|
||
| 3 1 3 1 | 1 3 2 5 | 285 175 | (+) 40645 | -0.006018 |
|
||
| 3 1 3 1 | 2 3 2 5 | 286 175 | (+) 40930 | -0.005611 |
|
||
| 3 1 3 1 | 3 3 2 5 | 287 175 | (+) 41216 | -0.006006 |
|
||
| 3 1 3 1 | 3 3 2 5 | 287 175 | (-) 41216 | 0.004024 |
|
||
| 3 1 3 1 | 7 3 2 5 | 291 175 | (+) 42370 | 0.003551 |
|
||
| 3 1 3 1 | 7 3 2 5 | 291 175 | (-) 42370 | -0.003448 |
|
||
| 3 1 3 1 | 3 4 2 5 | 287 176 | (+) 41217 | -0.003718 |
|
||
| 3 1 3 1 | 3 4 2 5 | 287 176 | (-) 41217 | 0.004914 |
|
||
| 3 1 3 1 | 3 5 2 5 | 287 177 | (+) 41218 | 0.003507 |
|
||
| 3 1 3 1 | 2 6 2 5 | 286 178 | (+) 40933 | 0.006226 |
|
||
| 3 1 3 1 | 2 7 2 5 | 286 179 | (+) 40934 | -0.004310 |
|
||
| 3 1 3 1 | 2 8 2 5 | 286 180 | (+) 40935 | -0.003554 |
|
||
| 3 1 3 1 | 2 13 2 5 | 286 185 | (+) 40940 | 0.003803 |
|
||
| 2 2 2 2 | 2 1 2 2 | 240 239 | (-) 28919 | -0.007370 |
|
||
| 2 2 2 2 | 4 1 2 2 | 242 239 | (-) 29400 | -0.004359 |
|
||
| 2 2 2 2 | 4 2 2 2 | 242 240 | (-) 29401 | -0.003885 |
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.010228 |
|
||
| 3 2 3 2 | 2 1 2 2 | 286 239 | (+) 40994 | 0.004290 |
|
||
| 3 2 3 2 | 2 1 2 2 | 286 239 | (-) 40994 | -0.005397 |
|
||
| 3 2 3 2 | 4 1 2 2 | 288 239 | (-) 41567 | -0.003733 |
|
||
| 3 2 3 2 | 1 2 2 2 | 285 240 | (+) 40710 | 0.004290 |
|
||
| 3 2 3 2 | 1 2 2 2 | 285 240 | (-) 40710 | 0.005397 |
|
||
| 3 2 3 2 | 2 2 2 2 | 286 240 | (+) 40995 | 0.003587 |
|
||
| 3 2 3 2 | 3 2 2 2 | 287 240 | (+) 41281 | 0.005605 |
|
||
| 3 2 3 2 | 7 2 2 2 | 291 240 | (+) 42435 | -0.003712 |
|
||
| 3 2 3 2 | 2 3 2 2 | 286 241 | (+) 40996 | 0.005605 |
|
||
| 3 2 3 2 | 1 4 2 2 | 285 242 | (-) 40712 | 0.003733 |
|
||
| 3 2 3 2 | 2 7 2 2 | 286 245 | (+) 41000 | -0.003712 |
|
||
| 3 3 3 3 | 2 1 2 2 | 286 285 | (-) 41040 | -0.007370 |
|
||
| 3 3 3 3 | 4 1 2 2 | 288 285 | (-) 41613 | -0.004359 |
|
||
| 3 3 3 3 | 4 2 2 2 | 288 286 | (-) 41614 | -0.003885 |
|
||
| 2 2 1 1 | 2 2 5 4 | 94 71 | (-) 51720 | 0.004638 |
|
||
| 2 2 1 1 | 3 2 5 5 | 95 94 | (-) 51837 | -0.003976 |
|
||
| 1 2 2 1 | 5 1 2 4 | 163 70 | (-) 60551 | 0.003667 |
|
||
| 1 2 2 1 | 2 2 2 4 | 160 71 | (-) 60069 | 0.003870 |
|
||
| 1 2 2 1 | 3 2 2 4 | 161 71 | (-) 60229 | 0.004532 |
|
||
| 1 2 2 1 | 5 2 2 4 | 163 71 | (-) 60552 | 0.009017 |
|
||
| 1 2 2 1 | 10 2 2 4 | 168 71 | (-) 61377 | 0.004167 |
|
||
| 1 2 2 1 | 5 1 2 5 | 163 93 | (-) 60574 | 0.005523 |
|
||
| 1 2 2 1 | 1 2 2 5 | 159 94 | (-) 59933 | 0.005260 |
|
||
| 1 2 2 1 | 5 2 2 5 | 163 94 | (-) 60575 | 0.003529 |
|
||
| 1 2 2 1 | 11 2 2 5 | 169 94 | (-) 61568 | -0.004949 |
|
||
| 4 2 3 1 | 1 1 2 4 | 213 70 | (-) 69926 | -0.003667 |
|
||
| 4 2 3 1 | 1 2 2 4 | 213 71 | (+) 69927 | -0.003911 |
|
||
| 4 2 3 1 | 1 2 2 4 | 213 71 | (-) 69927 | -0.009017 |
|
||
| 4 2 3 1 | 2 2 2 4 | 214 71 | (-) 70140 | 0.004167 |
|
||
| 4 2 3 1 | 1 1 2 5 | 213 93 | (-) 69949 | -0.005523 |
|
||
| 4 2 3 1 | 1 2 2 5 | 213 94 | (-) 69950 | -0.003529 |
|
||
| 4 2 3 1 | 3 2 2 5 | 215 94 | (-) 70377 | -0.004949 |
|
||
| 4 2 3 1 | 1 3 2 5 | 213 95 | (+) 69951 | -0.003507 |
|
||
| 1 1 2 2 | 5 1 2 2 | 163 159 | (-) 60640 | -0.006466 |
|
||
| 4 1 3 2 | 1 1 2 2 | 213 159 | (-) 70015 | 0.006466 |
|
||
| 4 1 3 2 | 3 5 2 2 | 215 163 | (+) 70446 | 0.007816 |
|
||
| 4 1 3 2 | 1 11 2 2 | 213 169 | (+) 70025 | -0.007816 |
|
||
| 3 3 1 1 | 2 2 5 4 | 94 71 | (-) 76696 | 0.004638 |
|
||
| 3 3 1 1 | 3 2 5 5 | 95 94 | (-) 76813 | -0.003976 |
|
||
| 4 3 2 1 | 1 1 2 4 | 127 70 | (-) 80325 | -0.003667 |
|
||
| 4 3 2 1 | 1 2 2 4 | 127 71 | (+) 80326 | -0.003911 |
|
||
| 4 3 2 1 | 1 2 2 4 | 127 71 | (-) 80326 | -0.009017 |
|
||
| 4 3 2 1 | 2 2 2 4 | 128 71 | (-) 80453 | 0.004167 |
|
||
| 4 3 2 1 | 1 1 2 5 | 127 93 | (-) 80348 | -0.005523 |
|
||
| 4 3 2 1 | 1 2 2 5 | 127 94 | (-) 80349 | -0.003529 |
|
||
| 4 3 2 1 | 3 2 2 5 | 129 94 | (-) 80604 | -0.004949 |
|
||
| 4 3 2 1 | 1 3 2 5 | 127 95 | (+) 80350 | -0.003507 |
|
||
| 1 3 3 1 | 5 1 2 4 | 185 70 | (-) 89344 | -0.003667 |
|
||
| 1 3 3 1 | 2 2 2 4 | 182 71 | (-) 88796 | 0.003870 |
|
||
| 1 3 3 1 | 3 2 2 4 | 183 71 | (-) 88978 | 0.004532 |
|
||
| 1 3 3 1 | 5 2 2 4 | 185 71 | (-) 89345 | -0.009017 |
|
||
| 1 3 3 1 | 10 2 2 4 | 190 71 | (-) 90280 | -0.004167 |
|
||
| 1 3 3 1 | 5 1 2 5 | 185 93 | (-) 89367 | -0.005523 |
|
||
| 1 3 3 1 | 1 2 2 5 | 181 94 | (-) 88638 | 0.005260 |
|
||
| 1 3 3 1 | 5 2 2 5 | 185 94 | (-) 89368 | -0.003529 |
|
||
| 1 3 3 1 | 11 2 2 5 | 191 94 | (-) 90493 | 0.004949 |
|
||
| 1 4 3 2 | 1 1 2 2 | 181 127 | (-) 88671 | -0.006466 |
|
||
| 1 1 3 3 | 5 1 2 2 | 185 181 | (-) 89455 | 0.006466 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9702
|
||
|
||
|
||
Printed all single excitations greater than 0.199289
|
||
|
||
|
||
Printed all double excitations greater than 0.003369
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8484 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2183 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1969 % / 0.5848 %
|
||
|
||
||T1||/||T2|| : 11.2664
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | 0.699432 |
|
||
| 3 3 | 1 2 | 285 | | -0.699432 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.036457 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9898
|
||
|
||
|
||
Printed all single excitations greater than 0.199217
|
||
|
||
|
||
Printed all double excitations greater than 0.017682
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 101465
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.159
|
||
Start vector guessed from diagonal
|
||
... selected element no.160
|
||
Start vector guessed from diagonal
|
||
... selected element no.161
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3628094482 9.8725472908
|
||
2 0.4388426116 11.9415149117
|
||
3 0.4879951984 13.2790248372
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -460.033129230106567
|
||
@@ 2 2 -459.957096066747454
|
||
@@ 2 3 -459.907943479904986
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.8725 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8496 %
|
||
|
||
Double Excitation Contribution : 3.1504 %
|
||
|
||
||T1||/||T2|| : 5.5445
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.951823 |
|
||
| 1 2 | 4 2 | 162 | | 0.207237 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | -0.070285 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | -0.055039 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9782
|
||
|
||
Printed all single excitations greater than 0.196824
|
||
|
||
Printed all double excitations greater than 0.035499
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9415 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3203 %
|
||
|
||
Double Excitation Contribution : 2.6797 %
|
||
|
||
||T1||/||T2|| : 6.0264
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 160 | | 0.621904 |
|
||
| 1 2 | 3 2 | 161 | | 0.700732 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.038215 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | -0.035670 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9384
|
||
|
||
Printed all single excitations greater than 0.197302
|
||
|
||
Printed all double excitations greater than 0.032739
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2790 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9222 %
|
||
|
||
Double Excitation Contribution : 3.0778 %
|
||
|
||
||T1||/||T2|| : 5.6116
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 160 | | 0.736873 |
|
||
| 1 2 | 3 2 | 161 | | -0.635885 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | -0.045549 |
|
||
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.049197 |
|
||
| 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | -0.042422 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | -0.055013 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9781
|
||
|
||
Printed all single excitations greater than 0.196898
|
||
|
||
Printed all double excitations greater than 0.035087
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 202707
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.159
|
||
Start vector guessed from diagonal
|
||
... selected element no.160
|
||
Start vector guessed from diagonal
|
||
... selected element no.161
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3490280404 9.4975361078
|
||
2 0.4050543352 11.0220891411
|
||
3 0.4795020596 13.0479147744
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -460.046910637923816
|
||
@@ 2 2 -459.990884343136315
|
||
@@ 2 3 -459.916436618695400
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4975 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0761 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2513 % / 0.6726 %
|
||
|
||
||T1||/||T2|| : 10.3555
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.917695 |
|
||
| 1 2 | 2 2 | 160 | | 0.218706 |
|
||
| 1 2 | 4 2 | 162 | | 0.279036 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | 0.029504 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | -0.021241 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | 0.025500 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9848
|
||
|
||
|
||
Printed all single excitations greater than 0.199074
|
||
|
||
|
||
Printed all double excitations greater than 0.019224
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0221 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3212 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1718 % / 0.5071 %
|
||
|
||
||T1||/||T2|| : 12.0959
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | -0.284991 |
|
||
| 1 2 | 2 2 | 160 | | 0.511372 |
|
||
| 1 2 | 3 2 | 161 | | 0.754223 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.003806 |
|
||
| 2 1 1 1 | 1 1 2 4 | 24 130 | (-) 28791 | -0.003339 |
|
||
| 2 1 1 1 | 2 1 2 4 | 25 130 | (-) 28792 | 0.003976 |
|
||
| 2 1 1 1 | 6 1 2 4 | 29 130 | (-) 28796 | -0.004150 |
|
||
| 1 1 2 1 | 15 10 1 3 | 130 96 | (-) 21315 | -0.004017 |
|
||
| 1 1 2 1 | 22 43 1 3 | 137 129 | (-) 28681 | 0.003795 |
|
||
| 1 1 2 1 | 23 43 1 3 | 138 129 | (+) 28682 | -0.003810 |
|
||
| 1 1 2 1 | 23 43 1 3 | 138 129 | (-) 28682 | -0.006380 |
|
||
| 1 1 2 1 | 24 43 1 3 | 139 129 | (+) 28683 | -0.005413 |
|
||
| 1 1 2 1 | 24 43 1 3 | 139 129 | (-) 28683 | -0.009054 |
|
||
| 1 1 2 1 | 23 43 2 3 | 181 129 | (-) 28725 | -0.003924 |
|
||
| 1 1 2 1 | 24 43 2 3 | 182 129 | (-) 28726 | -0.005361 |
|
||
| 1 1 2 1 | 9 4 2 4 | 167 133 | (-) 29603 | 0.003612 |
|
||
| 1 1 2 1 | 10 4 2 4 | 168 133 | (-) 29604 | 0.005297 |
|
||
| 2 2 1 2 | 2 4 2 1 | 25 219 | (-) 48639 | -0.004290 |
|
||
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.003900 |
|
||
| 2 2 1 2 | 21 4 3 1 | 67 219 | (-) 48681 | 0.006941 |
|
||
| 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | 0.005222 |
|
||
| 2 2 1 2 | 2 4 4 1 | 71 219 | (-) 48685 | 0.003406 |
|
||
| 2 2 1 2 | 14 5 5 1 | 106 220 | (-) 48943 | 0.005809 |
|
||
| 2 2 1 2 | 17 5 5 1 | 109 220 | (-) 48946 | 0.004866 |
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | -0.007264 |
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | 0.009984 |
|
||
| 2 2 1 2 | 18 6 2 1 | 41 221 | (+) 49101 | 0.004008 |
|
||
| 2 2 1 2 | 18 6 2 1 | 41 221 | (-) 49101 | -0.005280 |
|
||
| 2 2 1 2 | 10 7 1 1 | 10 222 | (+) 49293 | 0.008794 |
|
||
| 2 2 1 2 | 11 7 1 1 | 11 222 | (+) 49294 | -0.009214 |
|
||
| 2 2 1 2 | 11 7 1 1 | 11 222 | (-) 49294 | 0.005210 |
|
||
| 2 2 1 2 | 15 7 1 1 | 15 222 | (-) 49298 | 0.005691 |
|
||
| 2 2 1 2 | 16 7 1 1 | 16 222 | (-) 49299 | -0.004123 |
|
||
| 2 2 1 2 | 22 7 1 1 | 22 222 | (-) 49305 | 0.004627 |
|
||
| 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | 0.012051 |
|
||
| 2 2 1 2 | 9 7 4 1 | 78 222 | (-) 49361 | 0.007038 |
|
||
| 2 2 1 2 | 10 7 4 1 | 79 222 | (-) 49362 | -0.005578 |
|
||
| 2 2 1 2 | 12 7 4 1 | 81 222 | (-) 49364 | -0.003920 |
|
||
| 2 2 1 2 | 13 7 4 1 | 82 222 | (-) 49365 | -0.004135 |
|
||
| 2 2 1 2 | 2 8 5 1 | 94 223 | (+) 49600 | 0.005619 |
|
||
| 2 2 1 2 | 4 8 5 1 | 96 223 | (+) 49602 | -0.004619 |
|
||
| 2 2 1 2 | 23 10 1 1 | 23 225 | (-) 49975 | 0.003880 |
|
||
| 2 2 1 2 | 21 10 3 1 | 67 225 | (+) 50019 | -0.004880 |
|
||
| 2 2 1 2 | 23 10 3 1 | 69 225 | (+) 50021 | 0.003786 |
|
||
| 2 2 1 2 | 16 11 2 1 | 39 226 | (-) 50214 | 0.004086 |
|
||
| 2 2 1 2 | 19 11 2 1 | 42 226 | (-) 50217 | 0.004244 |
|
||
| 2 2 1 2 | 13 11 5 1 | 105 226 | (-) 50280 | -0.003935 |
|
||
| 2 2 1 2 | 14 11 5 1 | 106 226 | (-) 50281 | -0.004382 |
|
||
| 2 2 1 2 | 12 13 1 1 | 12 228 | (+) 50633 | 0.003541 |
|
||
| 2 2 1 2 | 5 14 3 1 | 51 229 | (-) 50895 | 0.005934 |
|
||
| 2 2 1 2 | 5 14 5 1 | 97 229 | (+) 50941 | -0.006013 |
|
||
| 2 2 1 2 | 5 14 5 1 | 97 229 | (-) 50941 | 0.006887 |
|
||
| 2 2 1 2 | 18 16 5 1 | 110 231 | (-) 51400 | -0.004110 |
|
||
| 2 2 1 2 | 19 16 5 1 | 111 231 | (-) 51401 | -0.005665 |
|
||
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.010600 |
|
||
| 1 2 2 2 | 17 4 1 1 | 132 219 | (-) 48746 | -0.005740 |
|
||
| 1 2 2 2 | 19 4 1 1 | 134 219 | (-) 48748 | 0.005226 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | 0.008147 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.011335 |
|
||
| 1 2 2 2 | 20 4 2 1 | 178 219 | (+) 48792 | 0.005405 |
|
||
| 1 2 2 2 | 20 4 2 1 | 178 219 | (-) 48792 | -0.006445 |
|
||
| 1 2 2 2 | 22 4 2 1 | 180 219 | (+) 48794 | -0.004762 |
|
||
| 1 2 2 2 | 22 4 2 1 | 180 219 | (-) 48794 | 0.005380 |
|
||
| 1 2 2 2 | 36 5 1 1 | 151 220 | (-) 48988 | -0.007208 |
|
||
| 1 2 2 2 | 37 5 1 1 | 152 220 | (-) 48989 | -0.003756 |
|
||
| 1 2 2 2 | 40 5 1 1 | 155 220 | (-) 48992 | -0.005963 |
|
||
| 1 2 2 2 | 32 6 2 1 | 190 221 | (-) 49250 | 0.007471 |
|
||
| 1 2 2 2 | 34 6 2 1 | 192 221 | (-) 49252 | -0.003812 |
|
||
| 1 2 2 2 | 35 6 2 1 | 193 221 | (-) 49253 | 0.006865 |
|
||
| 1 2 2 2 | 36 6 2 1 | 194 221 | (-) 49254 | 0.003947 |
|
||
| 1 2 2 2 | 40 6 2 1 | 198 221 | (-) 49258 | -0.004642 |
|
||
| 1 2 2 2 | 7 7 1 1 | 122 222 | (+) 49405 | -0.006007 |
|
||
| 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | 0.012409 |
|
||
| 1 2 2 2 | 9 7 1 1 | 124 222 | (+) 49407 | -0.004363 |
|
||
| 1 2 2 2 | 10 7 1 1 | 125 222 | (+) 49408 | 0.004391 |
|
||
| 1 2 2 2 | 10 7 1 1 | 125 222 | (-) 49408 | -0.007125 |
|
||
| 1 2 2 2 | 12 7 1 1 | 127 222 | (-) 49410 | 0.003920 |
|
||
| 1 2 2 2 | 20 9 1 1 | 135 224 | (-) 49864 | 0.004967 |
|
||
| 1 2 2 2 | 21 9 1 1 | 136 224 | (+) 49865 | -0.004305 |
|
||
| 1 2 2 2 | 21 9 1 1 | 136 224 | (-) 49865 | -0.007682 |
|
||
| 1 2 2 2 | 22 9 1 1 | 137 224 | (+) 49866 | -0.006043 |
|
||
| 1 2 2 2 | 22 9 1 1 | 137 224 | (-) 49866 | -0.011342 |
|
||
| 1 2 2 2 | 24 9 1 1 | 139 224 | (-) 49868 | -0.004536 |
|
||
| 1 2 2 2 | 21 9 2 1 | 179 224 | (-) 49908 | -0.004062 |
|
||
| 1 2 2 2 | 22 9 2 1 | 180 224 | (-) 49909 | -0.006688 |
|
||
| 1 2 2 2 | 36 11 1 1 | 151 226 | (+) 50326 | 0.004785 |
|
||
| 1 2 2 2 | 36 11 1 1 | 151 226 | (-) 50326 | -0.003880 |
|
||
| 1 2 2 2 | 37 11 1 1 | 152 226 | (+) 50327 | 0.004652 |
|
||
| 1 2 2 2 | 37 11 1 1 | 152 226 | (-) 50327 | -0.003900 |
|
||
| 1 2 2 2 | 8 12 1 1 | 123 227 | (+) 50521 | 0.004115 |
|
||
| 1 2 2 2 | 9 12 1 1 | 124 227 | (-) 50522 | -0.003432 |
|
||
| 1 2 2 2 | 31 12 2 1 | 189 227 | (-) 50587 | -0.003317 |
|
||
| 1 2 2 2 | 26 20 2 1 | 184 235 | (-) 52366 | 0.003470 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.011781 |
|
||
| 4 2 3 2 | 5 5 2 1 | 217 220 | (-) 49054 | 0.004525 |
|
||
| 4 2 3 2 | 6 5 2 1 | 218 220 | (-) 49055 | -0.005037 |
|
||
| 4 2 3 2 | 7 10 2 1 | 219 225 | (+) 50171 | 0.003910 |
|
||
| 4 2 3 2 | 9 10 2 1 | 221 225 | (+) 50173 | -0.004425 |
|
||
| 4 2 3 2 | 7 13 1 1 | 208 228 | (+) 50829 | 0.004943 |
|
||
| 4 2 3 2 | 7 13 1 1 | 208 228 | (-) 50829 | -0.004188 |
|
||
| 4 2 3 2 | 8 13 1 1 | 209 228 | (+) 50830 | 0.006185 |
|
||
| 4 2 3 2 | 8 13 1 1 | 209 228 | (-) 50830 | -0.003816 |
|
||
| 4 2 3 2 | 9 13 1 1 | 210 228 | (-) 50831 | -0.004682 |
|
||
| 2 3 1 3 | 6 9 5 2 | 98 293 | (-) 65214 | -0.004967 |
|
||
| 2 3 1 3 | 7 9 5 2 | 99 293 | (+) 65215 | 0.004305 |
|
||
| 2 3 1 3 | 7 9 5 2 | 99 293 | (-) 65215 | 0.007682 |
|
||
| 2 3 1 3 | 8 9 5 2 | 100 293 | (+) 65216 | 0.006043 |
|
||
| 2 3 1 3 | 8 9 5 2 | 100 293 | (-) 65216 | 0.011342 |
|
||
| 1 3 2 3 | 27 9 1 2 | 142 293 | (-) 65258 | 0.004062 |
|
||
| 1 3 2 3 | 28 9 1 2 | 143 293 | (-) 65259 | 0.006688 |
|
||
| 1 3 2 3 | 25 10 2 2 | 183 294 | (-) 65522 | -0.004110 |
|
||
| 1 3 2 3 | 26 10 2 2 | 184 294 | (-) 65523 | -0.005665 |
|
||
| 4 3 3 3 | 6 9 1 2 | 207 293 | (+) 65323 | 0.004880 |
|
||
| 4 3 3 3 | 8 9 1 2 | 209 293 | (+) 65325 | -0.003786 |
|
||
| 4 3 3 3 | 8 9 1 2 | 209 293 | (-) 65325 | -0.004839 |
|
||
| 4 3 3 3 | 1 9 2 2 | 213 293 | (-) 65329 | 0.003572 |
|
||
| 4 3 1 1 | 1 6 5 3 | 45 52 | (-) 76003 | 0.003947 |
|
||
| 2 3 3 1 | 12 5 2 3 | 136 51 | (-) 75947 | 0.004536 |
|
||
| 4 4 1 2 | 6 5 3 1 | 28 120 | (-) 85982 | -0.004202 |
|
||
| 4 4 1 2 | 4 7 2 1 | 15 122 | (-) 86263 | -0.003773 |
|
||
| 4 4 1 2 | 11 8 3 1 | 33 123 | (-) 86428 | 0.003759 |
|
||
| 4 4 1 2 | 9 10 2 1 | 20 125 | (-) 86709 | 0.003469 |
|
||
| 4 4 1 2 | 1 2 3 2 | 23 128 | (-) 87153 | -0.003920 |
|
||
| 4 4 1 2 | 10 3 1 2 | 10 129 | (-) 87287 | 0.004222 |
|
||
| 3 4 2 2 | 8 5 2 1 | 86 120 | (-) 86040 | -0.004512 |
|
||
| 3 4 2 2 | 16 6 1 1 | 71 121 | (-) 86172 | 0.003680 |
|
||
| 3 4 2 2 | 11 8 2 1 | 89 123 | (-) 86484 | -0.003328 |
|
||
| 3 4 2 2 | 13 8 2 1 | 91 123 | (-) 86486 | 0.004717 |
|
||
| 3 4 2 2 | 23 3 2 2 | 101 129 | (-) 87378 | -0.003419 |
|
||
| 2 4 3 2 | 18 4 2 1 | 142 119 | (-) 85949 | 0.003469 |
|
||
| 2 4 3 2 | 23 7 2 1 | 147 122 | (-) 86395 | -0.004205 |
|
||
| 2 1 3 3 | 14 17 2 2 | 138 197 | (-) 97411 | -0.003920 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9569
|
||
|
||
|
||
Printed all single excitations greater than 0.199320
|
||
|
||
|
||
Printed all double excitations greater than 0.003296
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0479 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0807 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2436 % / 0.6756 %
|
||
|
||
||T1||/||T2|| : 10.3817
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 160 | | 0.801526 |
|
||
| 1 2 | 3 2 | 161 | | -0.563901 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | -0.021272 |
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | 0.023883 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.028237 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9809
|
||
|
||
|
||
Printed all single excitations greater than 0.199079
|
||
|
||
|
||
Printed all double excitations greater than 0.019176
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 101465
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.181
|
||
Start vector guessed from diagonal
|
||
... selected element no.182
|
||
Start vector guessed from diagonal
|
||
... selected element no.183
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3628094482 9.8725472908
|
||
2 0.4388426116 11.9415149117
|
||
3 0.4879951984 13.2790248372
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -460.033129230106510
|
||
@@ 3 2 -459.957096066747397
|
||
@@ 3 3 -459.907943479904986
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.8725 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8496 %
|
||
|
||
Double Excitation Contribution : 3.1504 %
|
||
|
||
||T1||/||T2|| : 5.5445
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.951823 |
|
||
| 1 3 | 4 2 | 184 | | 0.207237 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | -0.070285 |
|
||
| 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | -0.055039 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9782
|
||
|
||
Printed all single excitations greater than 0.196824
|
||
|
||
Printed all double excitations greater than 0.035499
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9415 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3203 %
|
||
|
||
Double Excitation Contribution : 2.6797 %
|
||
|
||
||T1||/||T2|| : 6.0264
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 182 | | 0.621904 |
|
||
| 1 3 | 3 2 | 183 | | 0.700732 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | -0.035670 |
|
||
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.038215 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9384
|
||
|
||
Printed all single excitations greater than 0.197302
|
||
|
||
Printed all double excitations greater than 0.032739
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2790 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9222 %
|
||
|
||
Double Excitation Contribution : 3.0778 %
|
||
|
||
||T1||/||T2|| : 5.6116
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 182 | | 0.736873 |
|
||
| 1 3 | 3 2 | 183 | | -0.635885 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | -0.045549 |
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | -0.055013 |
|
||
| 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | -0.042422 |
|
||
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.049197 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9781
|
||
|
||
Printed all single excitations greater than 0.196898
|
||
|
||
Printed all double excitations greater than 0.035087
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 202707
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.181
|
||
Start vector guessed from diagonal
|
||
... selected element no.182
|
||
Start vector guessed from diagonal
|
||
... selected element no.183
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3490280404 9.4975361078
|
||
2 0.4050543352 11.0220891411
|
||
3 0.4795020596 13.0479147744
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -460.046910637923759
|
||
@@ 3 2 -459.990884343136315
|
||
@@ 3 3 -459.916436618695457
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4975 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0761 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2513 % / 0.6726 %
|
||
|
||
||T1||/||T2|| : 10.3555
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.917695 |
|
||
| 1 3 | 2 2 | 182 | | 0.218706 |
|
||
| 1 3 | 4 2 | 184 | | 0.279036 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | 0.029504 |
|
||
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | 0.025500 |
|
||
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | 0.021241 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9848
|
||
|
||
|
||
Printed all single excitations greater than 0.199074
|
||
|
||
|
||
Printed all double excitations greater than 0.019224
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0221 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3212 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1718 % / 0.5071 %
|
||
|
||
||T1||/||T2|| : 12.0959
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | -0.284991 |
|
||
| 1 3 | 2 2 | 182 | | 0.511372 |
|
||
| 1 3 | 3 2 | 183 | | 0.754223 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.003806 |
|
||
| 3 1 1 1 | 1 1 4 4 | 70 130 | (-) 28837 | -0.003339 |
|
||
| 3 1 1 1 | 2 1 4 4 | 71 130 | (-) 28838 | 0.003976 |
|
||
| 3 1 1 1 | 6 1 4 4 | 75 130 | (-) 28842 | -0.004150 |
|
||
| 3 1 1 1 | 10 3 1 5 | 10 175 | (-) 38812 | -0.004967 |
|
||
| 3 1 1 1 | 11 3 1 5 | 11 175 | (+) 38813 | 0.004305 |
|
||
| 3 1 1 1 | 11 3 1 5 | 11 175 | (-) 38813 | 0.007682 |
|
||
| 3 1 1 1 | 12 3 1 5 | 12 175 | (+) 38814 | 0.006043 |
|
||
| 3 1 1 1 | 12 3 1 5 | 12 175 | (-) 38814 | 0.011342 |
|
||
| 3 1 1 1 | 8 3 3 5 | 54 175 | (-) 38856 | 0.004062 |
|
||
| 3 1 1 1 | 9 3 3 5 | 55 175 | (-) 38857 | 0.006688 |
|
||
| 3 1 1 1 | 3 4 5 5 | 95 176 | (-) 39120 | -0.004110 |
|
||
| 3 1 1 1 | 4 4 5 5 | 96 176 | (-) 39121 | -0.005665 |
|
||
| 4 1 2 1 | 4 10 2 3 | 130 96 | (-) 21315 | -0.004017 |
|
||
| 4 1 2 1 | 11 43 2 3 | 137 129 | (-) 28681 | 0.003795 |
|
||
| 1 1 3 1 | 1 43 1 3 | 138 129 | (+) 28682 | -0.003810 |
|
||
| 1 1 3 1 | 1 43 1 3 | 138 129 | (-) 28682 | -0.006380 |
|
||
| 1 1 3 1 | 2 43 1 3 | 139 129 | (+) 28683 | -0.005413 |
|
||
| 1 1 3 1 | 2 43 1 3 | 139 129 | (-) 28683 | -0.009054 |
|
||
| 1 1 3 1 | 1 43 2 3 | 181 129 | (-) 28725 | -0.003924 |
|
||
| 1 1 3 1 | 2 43 2 3 | 182 129 | (-) 28726 | -0.005361 |
|
||
| 1 1 3 1 | 30 4 1 4 | 167 133 | (-) 29603 | 0.003612 |
|
||
| 1 1 3 1 | 31 4 1 4 | 168 133 | (-) 29604 | 0.005297 |
|
||
| 1 1 3 1 | 30 3 1 5 | 167 175 | (-) 38969 | -0.004839 |
|
||
| 1 1 3 1 | 34 3 1 5 | 171 175 | (-) 38973 | 0.003572 |
|
||
| 3 2 1 2 | 20 11 4 2 | 89 249 | (-) 55393 | -0.004290 |
|
||
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.010600 |
|
||
| 3 2 1 2 | 19 12 1 2 | 19 250 | (-) 55546 | -0.005740 |
|
||
| 3 2 1 2 | 21 12 1 2 | 21 250 | (-) 55548 | 0.005226 |
|
||
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | 0.009984 |
|
||
| 3 2 1 2 | 13 13 3 2 | 59 251 | (-) 55809 | -0.005280 |
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.011781 |
|
||
| 3 2 1 2 | 12 13 5 2 | 104 251 | (-) 55854 | 0.004525 |
|
||
| 3 2 1 2 | 13 13 5 2 | 105 251 | (-) 55855 | -0.005037 |
|
||
| 3 2 1 2 | 8 14 2 2 | 31 252 | (-) 56004 | 0.007471 |
|
||
| 3 2 1 2 | 10 14 2 2 | 33 252 | (-) 56006 | -0.003812 |
|
||
| 3 2 1 2 | 11 14 2 2 | 34 252 | (-) 56007 | 0.006865 |
|
||
| 3 2 1 2 | 12 14 2 2 | 35 252 | (-) 56008 | -0.003947 |
|
||
| 3 2 1 2 | 16 14 2 2 | 39 252 | (-) 56012 | -0.004642 |
|
||
| 3 2 1 2 | 5 14 4 2 | 74 252 | (+) 56047 | 0.008794 |
|
||
| 3 2 1 2 | 6 14 4 2 | 75 252 | (+) 56048 | -0.009214 |
|
||
| 3 2 1 2 | 6 14 4 2 | 75 252 | (-) 56048 | 0.005210 |
|
||
| 3 2 1 2 | 10 14 4 2 | 79 252 | (-) 56052 | 0.005691 |
|
||
| 3 2 1 2 | 11 14 4 2 | 80 252 | (-) 56053 | -0.004123 |
|
||
| 3 2 1 2 | 17 14 4 2 | 86 252 | (-) 56059 | 0.004627 |
|
||
| 3 2 1 2 | 20 17 1 2 | 20 255 | (-) 56662 | 0.004062 |
|
||
| 3 2 1 2 | 21 17 1 2 | 21 255 | (-) 56663 | 0.006688 |
|
||
| 3 2 1 2 | 14 18 3 2 | 60 256 | (+) 56925 | 0.003910 |
|
||
| 3 2 1 2 | 16 18 3 2 | 62 256 | (+) 56927 | -0.004425 |
|
||
| 3 2 1 2 | 11 18 5 2 | 103 256 | (-) 56968 | 0.004086 |
|
||
| 3 2 1 2 | 14 18 5 2 | 106 256 | (-) 56971 | 0.004244 |
|
||
| 3 2 1 2 | 7 20 4 2 | 76 258 | (-) 57387 | -0.003317 |
|
||
| 3 2 1 2 | 3 21 3 2 | 49 259 | (+) 57583 | 0.004943 |
|
||
| 3 2 1 2 | 3 21 3 2 | 49 259 | (-) 57583 | -0.004188 |
|
||
| 3 2 1 2 | 4 21 3 2 | 50 259 | (+) 57584 | 0.006185 |
|
||
| 3 2 1 2 | 4 21 3 2 | 50 259 | (-) 57584 | -0.003816 |
|
||
| 3 2 1 2 | 5 21 3 2 | 51 259 | (-) 57585 | -0.004682 |
|
||
| 3 2 1 2 | 23 21 5 2 | 115 259 | (-) 57649 | 0.006887 |
|
||
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.003900 |
|
||
| 4 2 2 2 | 5 11 2 2 | 131 249 | (-) 55435 | 0.006941 |
|
||
| 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | 0.005222 |
|
||
| 4 2 2 2 | 9 11 2 2 | 135 249 | (-) 55439 | 0.003406 |
|
||
| 4 2 2 2 | 7 17 2 2 | 133 255 | (-) 56775 | -0.003880 |
|
||
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.011335 |
|
||
| 1 2 3 2 | 16 11 2 2 | 196 249 | (-) 55500 | -0.006445 |
|
||
| 1 2 3 2 | 18 11 2 2 | 198 249 | (-) 55502 | 0.005380 |
|
||
| 1 2 3 2 | 33 12 1 2 | 170 250 | (-) 55697 | 0.005809 |
|
||
| 1 2 3 2 | 36 12 1 2 | 173 250 | (-) 55700 | 0.004866 |
|
||
| 1 2 3 2 | 35 12 2 2 | 215 250 | (-) 55742 | -0.007208 |
|
||
| 1 2 3 2 | 36 12 2 2 | 216 250 | (-) 55743 | -0.003756 |
|
||
| 1 2 3 2 | 39 12 2 2 | 219 250 | (-) 55746 | -0.005963 |
|
||
| 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | 0.012409 |
|
||
| 1 2 3 2 | 6 14 1 2 | 143 252 | (-) 56116 | -0.007125 |
|
||
| 1 2 3 2 | 8 14 1 2 | 145 252 | (-) 56118 | 0.003920 |
|
||
| 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | 0.012051 |
|
||
| 1 2 3 2 | 8 14 2 2 | 188 252 | (-) 56161 | 0.007038 |
|
||
| 1 2 3 2 | 9 14 2 2 | 189 252 | (-) 56162 | -0.005578 |
|
||
| 1 2 3 2 | 11 14 2 2 | 191 252 | (-) 56164 | -0.003920 |
|
||
| 1 2 3 2 | 12 14 2 2 | 192 252 | (-) 56165 | -0.004135 |
|
||
| 1 2 3 2 | 21 15 1 2 | 158 253 | (+) 56354 | 0.005619 |
|
||
| 1 2 3 2 | 23 15 1 2 | 160 253 | (+) 56356 | -0.004619 |
|
||
| 1 2 3 2 | 19 16 2 2 | 199 254 | (-) 56618 | -0.004967 |
|
||
| 1 2 3 2 | 20 16 2 2 | 200 254 | (+) 56619 | 0.004305 |
|
||
| 1 2 3 2 | 20 16 2 2 | 200 254 | (-) 56619 | 0.007682 |
|
||
| 1 2 3 2 | 21 16 2 2 | 201 254 | (+) 56620 | 0.006043 |
|
||
| 1 2 3 2 | 21 16 2 2 | 201 254 | (-) 56620 | 0.011342 |
|
||
| 1 2 3 2 | 23 16 2 2 | 203 254 | (-) 56622 | -0.004536 |
|
||
| 1 2 3 2 | 32 18 1 2 | 169 256 | (-) 57034 | -0.003880 |
|
||
| 1 2 3 2 | 33 18 1 2 | 170 256 | (-) 57035 | -0.003900 |
|
||
| 1 2 3 2 | 35 18 2 2 | 215 256 | (-) 57080 | -0.003935 |
|
||
| 1 2 3 2 | 36 18 2 2 | 216 256 | (-) 57081 | -0.004382 |
|
||
| 1 2 3 2 | 7 19 2 2 | 187 257 | (+) 57275 | 0.004115 |
|
||
| 1 2 3 2 | 8 19 2 2 | 188 257 | (-) 57276 | -0.003432 |
|
||
| 1 2 3 2 | 24 21 1 2 | 161 259 | (-) 57695 | 0.005934 |
|
||
| 1 2 3 2 | 37 23 1 2 | 174 261 | (-) 58154 | 0.004110 |
|
||
| 1 2 3 2 | 38 23 1 2 | 175 261 | (-) 58155 | 0.005665 |
|
||
| 3 3 1 3 | 2 5 2 1 | 25 266 | (-) 59120 | 0.003470 |
|
||
| 4 2 1 1 | 1 6 3 3 | 23 52 | (-) 75981 | 0.003947 |
|
||
| 3 2 2 1 | 20 6 1 3 | 75 52 | (-) 76033 | 0.004536 |
|
||
| 4 1 1 2 | 1 13 1 1 | 1 128 | (-) 87131 | -0.003920 |
|
||
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | -0.008147 |
|
||
| 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | 0.007264 |
|
||
| 4 1 1 2 | 8 32 3 2 | 30 190 | (+) 96274 | 0.006007 |
|
||
| 4 1 1 2 | 10 32 3 2 | 32 190 | (+) 96276 | -0.004880 |
|
||
| 4 1 1 2 | 10 32 3 2 | 32 190 | (-) 96276 | 0.004512 |
|
||
| 4 1 1 2 | 11 32 3 2 | 33 190 | (+) 96277 | -0.004785 |
|
||
| 4 1 1 2 | 1 32 4 2 | 34 190 | (+) 96278 | -0.003541 |
|
||
| 4 1 1 2 | 6 33 4 2 | 39 191 | (-) 96430 | 0.003680 |
|
||
| 4 1 1 2 | 2 35 4 2 | 35 193 | (+) 96720 | 0.004363 |
|
||
| 4 1 1 2 | 2 35 4 2 | 35 193 | (-) 96720 | -0.003328 |
|
||
| 4 1 1 2 | 4 35 4 2 | 37 193 | (+) 96722 | 0.003786 |
|
||
| 4 1 1 2 | 4 35 4 2 | 37 193 | (-) 96722 | -0.004717 |
|
||
| 4 1 1 2 | 3 41 5 2 | 47 199 | (-) 97614 | 0.003419 |
|
||
| 3 1 2 2 | 4 32 2 2 | 82 190 | (-) 96326 | -0.004202 |
|
||
| 3 1 2 2 | 9 35 2 2 | 87 193 | (-) 96772 | 0.003759 |
|
||
| 2 1 3 2 | 13 5 1 1 | 114 120 | (+) 86068 | -0.004880 |
|
||
| 2 1 3 2 | 18 8 1 1 | 119 123 | (+) 86514 | 0.003786 |
|
||
| 2 1 3 2 | 9 31 1 2 | 110 189 | (-) 96207 | 0.003469 |
|
||
| 2 1 3 2 | 3 33 1 2 | 104 191 | (+) 96495 | -0.005405 |
|
||
| 2 1 3 2 | 7 33 1 2 | 108 191 | (-) 96499 | 0.003773 |
|
||
| 2 1 3 2 | 8 33 1 2 | 109 191 | (+) 96500 | -0.004652 |
|
||
| 2 1 3 2 | 10 33 1 2 | 111 191 | (+) 96502 | 0.006013 |
|
||
| 2 1 3 2 | 14 34 1 2 | 115 192 | (-) 96653 | -0.004205 |
|
||
| 2 1 3 2 | 8 36 1 2 | 109 194 | (+) 96941 | 0.004762 |
|
||
| 2 1 3 2 | 9 36 1 2 | 110 194 | (+) 96942 | -0.004008 |
|
||
| 2 1 3 2 | 10 36 1 2 | 111 194 | (+) 96943 | -0.004391 |
|
||
| 2 1 3 2 | 12 36 1 2 | 113 194 | (-) 96945 | -0.003469 |
|
||
| 2 1 3 2 | 15 39 1 2 | 116 197 | (-) 97389 | -0.003920 |
|
||
| 2 1 3 2 | 1 40 2 2 | 125 198 | (-) 97545 | 0.004222 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9569
|
||
|
||
|
||
Printed all single excitations greater than 0.199320
|
||
|
||
|
||
Printed all double excitations greater than 0.003296
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0479 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0807 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2436 % / 0.6756 %
|
||
|
||
||T1||/||T2|| : 10.3817
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 182 | | 0.801526 |
|
||
| 1 3 | 3 2 | 183 | | -0.563901 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | 0.023883 |
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.028237 |
|
||
| 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | 0.021272 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9809
|
||
|
||
|
||
Printed all single excitations greater than 0.199079
|
||
|
||
|
||
Printed all double excitations greater than 0.019176
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 95005
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.125
|
||
Start vector guessed from diagonal
|
||
... selected element no. 79
|
||
Start vector guessed from diagonal
|
||
... selected element no.126
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5210153814 14.1775497233
|
||
2 0.5246738621 14.2771020454
|
||
3 0.5650037420 15.3745339043
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -459.874923296911845
|
||
@@ 4 2 -459.871264816279449
|
||
@@ 4 3 -459.830934936314520
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1775 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0899 %
|
||
|
||
Double Excitation Contribution : 2.9101 %
|
||
|
||
||T1||/||T2|| : 5.7761
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.693589 |
|
||
| 3 2 | 1 2 | 79 | | 0.693599 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.050659 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.044902 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.044902 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.050659 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9856
|
||
|
||
Printed all single excitations greater than 0.197068
|
||
|
||
Printed all double excitations greater than 0.034118
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2771 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2367 %
|
||
|
||
Double Excitation Contribution : 2.7633 %
|
||
|
||
||T1||/||T2|| : 5.9320
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.693913 |
|
||
| 3 2 | 1 2 | 79 | | -0.693911 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.042352 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.042352 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.042352 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.042352 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9850
|
||
|
||
Printed all single excitations greater than 0.197217
|
||
|
||
Printed all double excitations greater than 0.033246
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3745 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5618 %
|
||
|
||
Double Excitation Contribution : 2.4382 %
|
||
|
||
||T1||/||T2|| : 6.3256
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 2 2 | 126 | | 0.693333 |
|
||
| 3 2 | 2 2 | 80 | | -0.693254 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 4 4 | 71 70 | 15458 | -0.007458 |
|
||
| 3 2 1 1 | 1 2 4 4 | 70 71 | 15680 | 0.007456 |
|
||
| 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | 0.010122 |
|
||
| 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | -0.009383 |
|
||
| 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | -0.010125 |
|
||
| 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | 0.009385 |
|
||
| 1 2 3 1 | 23 2 1 4 | 160 71 | 15770 | 0.008219 |
|
||
| 1 2 3 1 | 24 2 1 4 | 161 71 | 15771 | 0.009407 |
|
||
| 1 2 3 1 | 25 2 1 4 | 162 71 | 15772 | 0.011453 |
|
||
| 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | 0.026353 |
|
||
| 1 2 3 1 | 27 2 1 4 | 164 71 | 15774 | 0.006617 |
|
||
| 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | 0.012325 |
|
||
| 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | -0.026353 |
|
||
| 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | 0.012326 |
|
||
| 1 2 3 1 | 23 2 1 5 | 160 94 | 20899 | 0.008451 |
|
||
| 1 2 3 1 | 24 2 1 5 | 161 94 | 20900 | 0.007273 |
|
||
| 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | 0.014229 |
|
||
| 1 2 3 1 | 29 2 1 5 | 166 94 | 20905 | 0.006418 |
|
||
| 1 2 3 1 | 32 2 1 5 | 169 94 | 20908 | -0.015989 |
|
||
| 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | -0.014232 |
|
||
| 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | -0.015991 |
|
||
| 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | 0.026356 |
|
||
| 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | 0.014230 |
|
||
| 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | -0.012328 |
|
||
| 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | 0.015990 |
|
||
| 3 1 1 2 | 2 24 4 2 | 71 182 | 40434 | -0.008219 |
|
||
| 3 1 1 2 | 2 24 5 2 | 94 182 | 40457 | -0.008456 |
|
||
| 3 1 1 2 | 2 25 4 2 | 71 183 | 40657 | -0.009407 |
|
||
| 3 1 1 2 | 2 25 5 2 | 94 183 | 40680 | -0.007275 |
|
||
| 3 1 1 2 | 2 26 4 2 | 71 184 | 40880 | -0.011453 |
|
||
| 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | 0.026356 |
|
||
| 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | 0.014233 |
|
||
| 3 1 1 2 | 2 28 4 2 | 71 186 | 41326 | -0.006618 |
|
||
| 3 1 1 2 | 2 30 5 2 | 94 188 | 41795 | -0.006419 |
|
||
| 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | 0.012328 |
|
||
| 3 1 1 2 | 2 33 5 2 | 94 191 | 42464 | -0.015992 |
|
||
| 1 1 3 2 | 24 12 1 1 | 161 127 | 28259 | -0.006682 |
|
||
| 1 1 3 2 | 29 12 1 1 | 166 127 | 28264 | -0.013252 |
|
||
| 1 1 3 2 | 35 12 2 1 | 215 127 | 28313 | 0.007708 |
|
||
| 1 1 3 2 | 33 14 2 1 | 213 129 | 28757 | -0.007705 |
|
||
| 1 1 3 2 | 26 25 1 2 | 163 183 | 40749 | -0.006681 |
|
||
| 1 1 3 2 | 33 25 2 2 | 213 183 | 40799 | 0.006679 |
|
||
| 1 1 3 2 | 24 27 1 2 | 161 185 | 41193 | -0.006681 |
|
||
| 1 1 3 2 | 29 27 1 2 | 166 185 | 41198 | -0.013252 |
|
||
| 1 1 3 2 | 32 27 1 2 | 169 185 | 41201 | 0.007705 |
|
||
| 1 1 3 2 | 26 30 1 2 | 163 188 | 41864 | -0.013253 |
|
||
| 1 1 3 2 | 33 30 2 2 | 213 188 | 41914 | 0.013253 |
|
||
| 1 1 3 2 | 26 33 1 2 | 163 191 | 42533 | -0.007709 |
|
||
| 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | -0.009041 |
|
||
| 4 1 1 1 | 3 38 3 4 | 25 167 | 74156 | 0.007005 |
|
||
| 4 1 1 1 | 4 38 3 4 | 26 167 | 74157 | -0.006423 |
|
||
| 4 1 1 1 | 6 38 3 4 | 28 167 | 74159 | 0.008513 |
|
||
| 4 1 1 1 | 7 38 3 4 | 29 167 | 74160 | 0.008118 |
|
||
| 4 1 1 1 | 8 38 3 4 | 30 167 | 74161 | -0.008038 |
|
||
| 4 1 1 1 | 1 38 4 4 | 34 167 | 74165 | -0.009040 |
|
||
| 4 1 1 1 | 3 38 4 4 | 36 167 | 74167 | 0.006831 |
|
||
| 4 1 1 1 | 4 40 4 4 | 37 169 | 74462 | -0.006833 |
|
||
| 4 1 1 1 | 6 40 4 4 | 39 169 | 74464 | -0.011146 |
|
||
| 4 1 1 1 | 7 40 4 4 | 40 169 | 74465 | -0.012369 |
|
||
| 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | 0.016569 |
|
||
| 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | 0.010614 |
|
||
| 4 1 1 1 | 9 2 3 5 | 31 174 | 75191 | -0.007965 |
|
||
| 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | 0.012778 |
|
||
| 4 1 1 1 | 9 6 1 5 | 9 178 | 75757 | -0.007224 |
|
||
| 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | -0.011545 |
|
||
| 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | 0.013792 |
|
||
| 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | -0.007815 |
|
||
| 3 1 2 1 | 22 8 1 3 | 77 94 | 63477 | 0.008511 |
|
||
| 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | 0.023716 |
|
||
| 3 1 2 1 | 13 38 2 4 | 91 167 | 74222 | 0.007306 |
|
||
| 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | 0.010899 |
|
||
| 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.011553 |
|
||
| 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | -0.012778 |
|
||
| 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | -0.008396 |
|
||
| 3 1 2 1 | 9 1 1 5 | 64 173 | 75077 | 0.008480 |
|
||
| 3 1 2 1 | 13 5 2 5 | 91 177 | 75692 | 0.008357 |
|
||
| 3 1 2 1 | 14 5 2 5 | 92 177 | 75693 | 0.007367 |
|
||
| 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | -0.013789 |
|
||
| 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | 0.007814 |
|
||
| 2 1 3 1 | 22 8 1 3 | 123 94 | 63523 | -0.008516 |
|
||
| 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | 0.009041 |
|
||
| 2 1 3 1 | 4 37 2 4 | 128 166 | 74112 | 0.008331 |
|
||
| 2 1 3 1 | 5 37 2 4 | 129 166 | 74113 | 0.007093 |
|
||
| 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | 0.013174 |
|
||
| 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | 0.013790 |
|
||
| 2 1 3 1 | 12 37 2 4 | 136 166 | 74120 | -0.007788 |
|
||
| 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | 0.007814 |
|
||
| 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | 0.014903 |
|
||
| 2 1 3 1 | 13 38 2 4 | 137 167 | 74268 | 0.007306 |
|
||
| 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.009914 |
|
||
| 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | 0.012778 |
|
||
| 2 1 3 1 | 3 40 1 4 | 104 169 | 74529 | 0.011002 |
|
||
| 2 1 3 1 | 5 1 2 5 | 129 173 | 75142 | 0.009272 |
|
||
| 2 1 3 1 | 8 1 2 5 | 132 173 | 75145 | -0.007068 |
|
||
| 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | -0.012779 |
|
||
| 4 3 1 3 | 2 2 4 1 | 35 263 | 88278 | -0.007009 |
|
||
| 4 3 1 3 | 3 2 4 1 | 36 263 | 88279 | 0.006425 |
|
||
| 4 3 1 3 | 5 2 4 1 | 38 263 | 88281 | 0.008515 |
|
||
| 4 3 1 3 | 6 2 4 1 | 39 263 | 88282 | -0.008119 |
|
||
| 4 3 1 3 | 7 2 4 1 | 40 263 | 88283 | 0.008038 |
|
||
| 4 3 1 3 | 11 2 4 1 | 44 263 | 88287 | -0.009042 |
|
||
| 4 3 1 3 | 2 2 5 1 | 46 263 | 88289 | -0.006833 |
|
||
| 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | -0.010900 |
|
||
| 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.011553 |
|
||
| 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | 0.012780 |
|
||
| 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | 0.008398 |
|
||
| 4 3 1 3 | 3 4 5 1 | 47 265 | 88584 | 0.006833 |
|
||
| 4 3 1 3 | 5 4 5 1 | 49 265 | 88586 | 0.011146 |
|
||
| 4 3 1 3 | 6 4 5 1 | 50 265 | 88587 | 0.012369 |
|
||
| 4 3 1 3 | 2 5 2 1 | 13 266 | 88697 | -0.011003 |
|
||
| 4 3 1 3 | 5 9 4 1 | 38 270 | 89310 | -0.009273 |
|
||
| 4 3 1 3 | 8 9 4 1 | 41 270 | 89313 | 0.007070 |
|
||
| 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | -0.012779 |
|
||
| 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | 0.012778 |
|
||
| 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | 0.011546 |
|
||
| 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | -0.014907 |
|
||
| 3 3 2 3 | 23 2 2 1 | 101 263 | 88344 | -0.007308 |
|
||
| 3 3 2 3 | 19 8 1 1 | 74 269 | 89199 | -0.008481 |
|
||
| 3 3 2 3 | 23 12 2 1 | 101 273 | 89814 | -0.008358 |
|
||
| 3 3 2 3 | 10 13 1 1 | 65 274 | 89925 | 0.007225 |
|
||
| 2 3 3 3 | 14 1 2 1 | 138 262 | 88234 | -0.008332 |
|
||
| 2 3 3 3 | 15 1 2 1 | 139 262 | 88235 | -0.007093 |
|
||
| 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | -0.013174 |
|
||
| 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | 0.013791 |
|
||
| 2 3 3 3 | 22 1 2 1 | 146 262 | 88242 | 0.007789 |
|
||
| 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | 0.007815 |
|
||
| 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.009915 |
|
||
| 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | -0.012780 |
|
||
| 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | -0.023722 |
|
||
| 2 3 3 3 | 23 2 2 1 | 147 263 | 88390 | -0.007308 |
|
||
| 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | -0.016570 |
|
||
| 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | -0.010616 |
|
||
| 2 3 3 3 | 18 8 2 1 | 142 269 | 89267 | 0.007968 |
|
||
| 2 3 3 3 | 1 12 1 1 | 102 273 | 89815 | -0.007368 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9893
|
||
|
||
Printed all single excitations greater than 0.197547
|
||
|
||
Printed all double excitations greater than 0.006246
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 189863
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.125
|
||
Start vector guessed from diagonal
|
||
... selected element no. 79
|
||
Start vector guessed from diagonal
|
||
... selected element no.126
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5089191356 13.8483941311
|
||
2 0.5258224132 14.3083557116
|
||
3 0.5386820392 14.6582839365
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -459.887019542721475
|
||
@@ 4 2 -459.870116265145555
|
||
@@ 4 3 -459.857256639107447
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8484 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2183 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1969 % / 0.5848 %
|
||
|
||
||T1||/||T2|| : 11.2664
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.699430 |
|
||
| 3 2 | 1 2 | 79 | | 0.699433 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.019655 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.019654 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9895
|
||
|
||
|
||
Printed all single excitations greater than 0.199217
|
||
|
||
|
||
Printed all double excitations greater than 0.017682
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3084 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1055 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2044 % / 0.6901 %
|
||
|
||
||T1||/||T2|| : 10.5256
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | -0.700641 |
|
||
| 3 2 | 1 2 | 79 | | 0.700643 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.024331 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.024331 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9915
|
||
|
||
|
||
Printed all single excitations greater than 0.199103
|
||
|
||
|
||
Printed all double excitations greater than 0.018916
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6583 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4106 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1370 % / 0.4524 %
|
||
|
||
||T1||/||T2|| : 12.9873
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 2 2 | 126 | | 0.695314 |
|
||
| 3 2 | 2 2 | 80 | | 0.695302 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 4 4 | 71 70 | (-) 15458 | -0.003639 |
|
||
| 3 2 1 1 | 1 2 4 4 | 70 71 | (-) 15680 | 0.003639 |
|
||
| 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | 0.004985 |
|
||
| 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | -0.004589 |
|
||
| 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | -0.004986 |
|
||
| 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | 0.004590 |
|
||
| 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | 0.003463 |
|
||
| 1 2 3 1 | 24 2 1 4 | 161 71 | (-) 15771 | 0.004168 |
|
||
| 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | 0.007258 |
|
||
| 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | 0.004373 |
|
||
| 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | 0.004951 |
|
||
| 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | -0.012302 |
|
||
| 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | 0.005983 |
|
||
| 1 2 3 1 | 26 2 1 5 | 163 94 | (-) 20902 | 0.004673 |
|
||
| 1 2 3 1 | 29 2 1 5 | 166 94 | (-) 20905 | -0.004468 |
|
||
| 1 2 3 1 | 32 2 1 5 | 169 94 | (-) 20908 | 0.003073 |
|
||
| 1 2 3 1 | 33 2 2 5 | 213 94 | (+) 20952 | 0.003727 |
|
||
| 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | -0.006147 |
|
||
| 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | -0.007267 |
|
||
| 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | 0.004951 |
|
||
| 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | 0.012303 |
|
||
| 3 1 1 2 | 2 12 5 1 | 94 127 | (+) 28192 | 0.003727 |
|
||
| 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | 0.006147 |
|
||
| 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | -0.005984 |
|
||
| 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | 0.007267 |
|
||
| 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | -0.003463 |
|
||
| 3 1 1 2 | 2 25 4 2 | 71 183 | (-) 40657 | -0.004167 |
|
||
| 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | 0.007258 |
|
||
| 3 1 1 2 | 2 27 5 2 | 94 185 | (-) 41126 | 0.004672 |
|
||
| 3 1 1 2 | 2 30 5 2 | 94 188 | (-) 41795 | 0.004468 |
|
||
| 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | 0.004374 |
|
||
| 3 1 1 2 | 2 33 5 2 | 94 191 | (-) 42464 | 0.003073 |
|
||
| 1 1 3 2 | 29 12 1 1 | 166 127 | (-) 28264 | 0.003460 |
|
||
| 1 1 3 2 | 32 12 1 1 | 169 127 | (-) 28267 | -0.005075 |
|
||
| 1 1 3 2 | 35 12 2 1 | 215 127 | (-) 28313 | 0.003651 |
|
||
| 1 1 3 2 | 26 14 1 1 | 163 129 | (-) 28707 | 0.004911 |
|
||
| 1 1 3 2 | 33 14 2 1 | 213 129 | (-) 28757 | -0.003650 |
|
||
| 1 1 3 2 | 26 25 1 2 | 163 183 | (-) 40749 | 0.003396 |
|
||
| 1 1 3 2 | 23 27 1 2 | 160 185 | (+) 41192 | 0.003550 |
|
||
| 1 1 3 2 | 24 27 1 2 | 161 185 | (+) 41193 | 0.003189 |
|
||
| 1 1 3 2 | 24 27 1 2 | 161 185 | (-) 41193 | 0.003396 |
|
||
| 1 1 3 2 | 29 27 1 2 | 166 185 | (-) 41198 | 0.006546 |
|
||
| 1 1 3 2 | 32 27 1 2 | 169 185 | (-) 41201 | -0.003815 |
|
||
| 1 1 3 2 | 35 27 2 2 | 215 185 | (-) 41247 | 0.004911 |
|
||
| 1 1 3 2 | 26 30 1 2 | 163 188 | (+) 41864 | -0.006753 |
|
||
| 1 1 3 2 | 26 30 1 2 | 163 188 | (-) 41864 | 0.006546 |
|
||
| 1 1 3 2 | 33 30 2 2 | 213 188 | (-) 41914 | -0.003460 |
|
||
| 1 1 3 2 | 24 33 1 2 | 161 191 | (+) 42531 | -0.004786 |
|
||
| 1 1 3 2 | 25 33 1 2 | 162 191 | (+) 42532 | -0.003282 |
|
||
| 1 1 3 2 | 26 33 1 2 | 163 191 | (-) 42533 | 0.003816 |
|
||
| 1 1 3 2 | 33 33 2 2 | 213 191 | (-) 42583 | -0.005076 |
|
||
| 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | 0.003377 |
|
||
| 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | 0.006626 |
|
||
| 4 1 1 1 | 4 38 3 4 | 26 167 | (-) 74157 | -0.003082 |
|
||
| 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | 0.004752 |
|
||
| 4 1 1 1 | 6 38 3 4 | 28 167 | (-) 74159 | 0.004190 |
|
||
| 4 1 1 1 | 7 38 3 4 | 29 167 | (-) 74160 | 0.003993 |
|
||
| 4 1 1 1 | 8 38 3 4 | 30 167 | (+) 74161 | 0.004016 |
|
||
| 4 1 1 1 | 8 38 3 4 | 30 167 | (-) 74161 | -0.003921 |
|
||
| 4 1 1 1 | 1 38 4 4 | 34 167 | (+) 74165 | -0.003289 |
|
||
| 4 1 1 1 | 1 38 4 4 | 34 167 | (-) 74165 | -0.004472 |
|
||
| 4 1 1 1 | 3 38 4 4 | 36 167 | (-) 74167 | 0.003348 |
|
||
| 4 1 1 1 | 4 40 4 4 | 37 169 | (-) 74462 | -0.003260 |
|
||
| 4 1 1 1 | 6 40 4 4 | 39 169 | (+) 74464 | 0.004237 |
|
||
| 4 1 1 1 | 6 40 4 4 | 39 169 | (-) 74464 | -0.005303 |
|
||
| 4 1 1 1 | 7 40 4 4 | 40 169 | (+) 74465 | 0.003827 |
|
||
| 4 1 1 1 | 7 40 4 4 | 40 169 | (-) 74465 | -0.005926 |
|
||
| 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | 0.006485 |
|
||
| 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | 0.005261 |
|
||
| 4 1 1 1 | 9 2 3 5 | 31 174 | (-) 75191 | -0.003978 |
|
||
| 4 1 1 1 | 9 6 1 5 | 9 178 | (-) 75757 | -0.003276 |
|
||
| 4 1 1 1 | 11 6 5 5 | 55 178 | (-) 75803 | -0.004415 |
|
||
| 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | 0.011737 |
|
||
| 3 1 2 1 | 14 38 2 4 | 92 167 | (-) 74223 | 0.003902 |
|
||
| 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.005339 |
|
||
| 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.004386 |
|
||
| 3 1 2 1 | 9 1 1 5 | 64 173 | (+) 75077 | -0.003596 |
|
||
| 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | 0.004170 |
|
||
| 3 1 2 1 | 15 1 1 5 | 70 173 | (+) 75083 | -0.003217 |
|
||
| 3 1 2 1 | 13 5 2 5 | 91 177 | (+) 75692 | -0.003221 |
|
||
| 3 1 2 1 | 13 5 2 5 | 91 177 | (-) 75692 | 0.004122 |
|
||
| 3 1 2 1 | 14 5 2 5 | 92 177 | (-) 75693 | 0.003642 |
|
||
| 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | 0.006149 |
|
||
| 2 1 3 1 | 3 36 2 4 | 127 165 | (+) 73964 | 0.003448 |
|
||
| 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | 0.004026 |
|
||
| 2 1 3 1 | 5 37 2 4 | 129 166 | (-) 74113 | 0.003477 |
|
||
| 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | 0.006417 |
|
||
| 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | 0.005972 |
|
||
| 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | 0.006820 |
|
||
| 2 1 3 1 | 12 37 2 4 | 136 166 | (-) 74120 | -0.003792 |
|
||
| 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | 0.003887 |
|
||
| 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | 0.007167 |
|
||
| 2 1 3 1 | 14 38 2 4 | 138 167 | (+) 74269 | 0.004261 |
|
||
| 2 1 3 1 | 15 38 2 4 | 139 167 | (+) 74270 | 0.004078 |
|
||
| 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.004818 |
|
||
| 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.006331 |
|
||
| 2 1 3 1 | 3 40 1 4 | 104 169 | (-) 74529 | 0.005026 |
|
||
| 2 1 3 1 | 5 1 2 5 | 129 173 | (-) 75142 | 0.003745 |
|
||
| 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | 0.003377 |
|
||
| 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | 0.006626 |
|
||
| 4 3 1 3 | 3 2 4 1 | 36 263 | (-) 88279 | -0.003082 |
|
||
| 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | 0.004751 |
|
||
| 4 3 1 3 | 5 2 4 1 | 38 263 | (-) 88281 | -0.004190 |
|
||
| 4 3 1 3 | 6 2 4 1 | 39 263 | (-) 88282 | 0.003992 |
|
||
| 4 3 1 3 | 7 2 4 1 | 40 263 | (+) 88283 | 0.004016 |
|
||
| 4 3 1 3 | 7 2 4 1 | 40 263 | (-) 88283 | -0.003921 |
|
||
| 4 3 1 3 | 11 2 4 1 | 44 263 | (+) 88287 | 0.003290 |
|
||
| 4 3 1 3 | 11 2 4 1 | 44 263 | (-) 88287 | 0.004473 |
|
||
| 4 3 1 3 | 2 2 5 1 | 46 263 | (-) 88289 | 0.003348 |
|
||
| 4 3 1 3 | 1 3 1 1 | 1 264 | (-) 88391 | 0.003902 |
|
||
| 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.005339 |
|
||
| 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.004386 |
|
||
| 4 3 1 3 | 3 4 5 1 | 47 265 | (-) 88584 | -0.003260 |
|
||
| 4 3 1 3 | 5 4 5 1 | 49 265 | (+) 88586 | 0.004237 |
|
||
| 4 3 1 3 | 5 4 5 1 | 49 265 | (-) 88586 | -0.005302 |
|
||
| 4 3 1 3 | 6 4 5 1 | 50 265 | (+) 88587 | 0.003827 |
|
||
| 4 3 1 3 | 6 4 5 1 | 50 265 | (-) 88587 | -0.005926 |
|
||
| 4 3 1 3 | 2 5 2 1 | 13 266 | (-) 88697 | 0.005025 |
|
||
| 4 3 1 3 | 5 9 4 1 | 38 270 | (-) 89310 | 0.003745 |
|
||
| 4 3 1 3 | 8 13 2 1 | 19 274 | (-) 89879 | -0.004416 |
|
||
| 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | -0.006150 |
|
||
| 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | 0.007169 |
|
||
| 3 3 2 3 | 19 8 1 1 | 74 269 | (+) 89199 | -0.003596 |
|
||
| 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | 0.004171 |
|
||
| 3 3 2 3 | 2 8 2 1 | 80 269 | (+) 89205 | -0.003217 |
|
||
| 3 3 2 3 | 23 12 2 1 | 101 273 | (+) 89814 | -0.003221 |
|
||
| 3 3 2 3 | 23 12 2 1 | 101 273 | (-) 89814 | 0.004123 |
|
||
| 3 3 2 3 | 10 13 1 1 | 65 274 | (-) 89925 | -0.003276 |
|
||
| 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | 0.004025 |
|
||
| 2 3 3 3 | 15 1 2 1 | 139 262 | (-) 88235 | 0.003477 |
|
||
| 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | 0.006417 |
|
||
| 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | -0.005972 |
|
||
| 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | -0.006820 |
|
||
| 2 3 3 3 | 22 1 2 1 | 146 262 | (-) 88242 | -0.003793 |
|
||
| 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | -0.003888 |
|
||
| 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.004818 |
|
||
| 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.006332 |
|
||
| 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | 0.011740 |
|
||
| 2 3 3 3 | 13 4 1 1 | 114 265 | (+) 88651 | -0.004261 |
|
||
| 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | 0.006485 |
|
||
| 2 3 3 3 | 3 6 2 1 | 127 267 | (+) 88958 | -0.004078 |
|
||
| 2 3 3 3 | 15 8 2 1 | 139 269 | (+) 89264 | -0.003448 |
|
||
| 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | 0.005261 |
|
||
| 2 3 3 3 | 18 8 2 1 | 142 269 | (-) 89267 | -0.003978 |
|
||
| 2 3 3 3 | 1 12 1 1 | 102 273 | (-) 89815 | 0.003643 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9852
|
||
|
||
|
||
Printed all single excitations greater than 0.199410
|
||
|
||
|
||
Printed all double excitations greater than 0.003071
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 307
|
||
Number of t2 amplitudes : 108108
|
||
Total number of amplitudes in ccsd : 108415
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -460.3959386783384957
|
||
Iter. 1: Coupled cluster CCSD energy : -460.4052986039163216
|
||
Iter. 2: Coupled cluster CCSD energy : -460.4095710994246815
|
||
Iter. 3: Coupled cluster CCSD energy : -460.4095182939773849
|
||
Iter. 4: Coupled cluster CCSD energy : -460.4094933533172025
|
||
Iter. 5: Coupled cluster CCSD energy : -460.4095009389788515
|
||
Iter. 6: Coupled cluster CCSD energy : -460.4095004875133554
|
||
Iter. 7: Coupled cluster CCSD energy : -460.4095003772479231
|
||
Iter. 8: Coupled cluster CCSD energy : -460.4095004476961321
|
||
Iter. 9: Coupled cluster CCSD energy : -460.4095004377149962
|
||
|
||
CCSD energy converged to within 0.10D-07 is -460.409500437715
|
||
Final 2-norm of the CC vector function: 5.12920759D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -460.0382895696
|
||
|
||
Total RSTAR energy: -460.3959386783
|
||
|
||
Total CCSD energy: -460.4095004377
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating singlet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
E-intermediates calculated
|
||
Fock-intermediate calculated
|
||
Gamma-intermediate calculated
|
||
BF-intermediate calculated
|
||
C-intermediate calculated
|
||
D-intermediate calculated
|
||
|
||
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating triplet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
Triplet D and CD intermediate calculated
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
||
* *
|
||
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
|
||
+---------------------------+
|
||
! CCSD Excitation Energies !
|
||
+---------------------------+
|
||
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108415
|
||
Converging for 3 roots.
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5180160416 14.0959335337
|
||
2 0.5320481110 14.4777655661
|
||
3 0.5641462798 15.3512011701
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -459.891484396157807
|
||
@@ 1 2 -459.877452326732225
|
||
@@ 1 3 -459.845354157922202
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0959 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7643 %
|
||
|
||
Double Excitation Contribution : 3.2357 %
|
||
|
||
||T1||/||T2|| : 5.4685
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | -0.692188 |
|
||
| 3 3 | 1 2 | 285 | | 0.692188 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.053694 |
|
||
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.053694 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9818
|
||
|
||
Printed all single excitations greater than 0.196738
|
||
|
||
Printed all double excitations greater than 0.035976
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.4778 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2951 %
|
||
|
||
Double Excitation Contribution : 4.7049 %
|
||
|
||
||T1||/||T2|| : 4.5005
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 173 | | 0.913893 |
|
||
| 1 1 | 4 5 | 176 | | 0.198432 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | 0.048363 |
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.051339 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | -0.051339 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9392
|
||
|
||
Printed all single excitations greater than 0.195238
|
||
|
||
Printed all double excitations greater than 0.043381
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3512 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5682 %
|
||
|
||
Double Excitation Contribution : 3.4318 %
|
||
|
||
||T1||/||T2|| : 5.3046
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 2 2 | 240 | | 0.690302 |
|
||
| 3 3 | 2 2 | 286 | | -0.690302 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 2 1 2 4 | 240 130 | 28810 | -0.010676 |
|
||
| 2 1 2 1 | 2 2 2 4 | 240 131 | 28811 | -0.009169 |
|
||
| 2 1 2 1 | 2 4 2 4 | 240 133 | 28813 | -0.017118 |
|
||
| 2 1 2 1 | 2 9 2 4 | 240 138 | 28818 | 0.009414 |
|
||
| 2 1 2 1 | 3 1 2 5 | 241 173 | 29093 | 0.007653 |
|
||
| 2 1 2 1 | 2 2 2 5 | 240 174 | 28854 | -0.008770 |
|
||
| 2 1 2 1 | 5 2 2 5 | 243 174 | 29577 | -0.008671 |
|
||
| 2 1 2 1 | 3 3 2 5 | 241 175 | 29095 | 0.011355 |
|
||
| 2 1 2 1 | 7 3 2 5 | 245 175 | 30065 | -0.008844 |
|
||
| 2 1 2 1 | 3 4 2 5 | 241 176 | 29096 | 0.013901 |
|
||
| 2 1 2 1 | 7 4 2 5 | 245 176 | 30066 | -0.008030 |
|
||
| 2 1 2 1 | 2 6 2 5 | 240 178 | 28858 | -0.010868 |
|
||
| 2 1 2 1 | 2 7 2 5 | 240 179 | 28859 | 0.008477 |
|
||
| 2 1 2 1 | 2 13 2 5 | 240 185 | 28865 | -0.008282 |
|
||
| 3 1 3 1 | 2 1 2 4 | 286 130 | 40885 | 0.010676 |
|
||
| 3 1 3 1 | 2 2 2 4 | 286 131 | 40886 | 0.009169 |
|
||
| 3 1 3 1 | 2 4 2 4 | 286 133 | 40888 | 0.017118 |
|
||
| 3 1 3 1 | 2 9 2 4 | 286 138 | 40893 | -0.009414 |
|
||
| 3 1 3 1 | 3 1 2 5 | 287 173 | 41214 | -0.007653 |
|
||
| 3 1 3 1 | 2 2 2 5 | 286 174 | 40929 | 0.008770 |
|
||
| 3 1 3 1 | 5 2 2 5 | 289 174 | 41790 | 0.008671 |
|
||
| 3 1 3 1 | 3 3 2 5 | 287 175 | 41216 | -0.011355 |
|
||
| 3 1 3 1 | 7 3 2 5 | 291 175 | 42370 | 0.008844 |
|
||
| 3 1 3 1 | 3 4 2 5 | 287 176 | 41217 | -0.013901 |
|
||
| 3 1 3 1 | 7 4 2 5 | 291 176 | 42371 | 0.008030 |
|
||
| 3 1 3 1 | 2 6 2 5 | 286 178 | 40933 | 0.010868 |
|
||
| 3 1 3 1 | 2 7 2 5 | 286 179 | 40934 | -0.008477 |
|
||
| 3 1 3 1 | 2 13 2 5 | 286 185 | 40940 | 0.008282 |
|
||
| 2 2 2 2 | 2 1 2 2 | 240 239 | 28919 | -0.027077 |
|
||
| 2 2 2 2 | 5 1 2 2 | 243 239 | 29642 | -0.015724 |
|
||
| 2 2 2 2 | 2 2 2 2 | 240 240 | 28920 | -0.008150 |
|
||
| 2 2 2 2 | 3 2 2 2 | 241 240 | 29160 | -0.029024 |
|
||
| 2 2 2 2 | 4 2 2 2 | 242 240 | 29401 | 0.015406 |
|
||
| 2 2 2 2 | 5 2 2 2 | 243 240 | 29643 | 0.008245 |
|
||
| 2 2 2 2 | 7 2 2 2 | 245 240 | 30130 | 0.022776 |
|
||
| 2 2 2 2 | 5 4 2 2 | 243 242 | 29645 | 0.012524 |
|
||
| 3 2 3 2 | 2 1 2 2 | 286 239 | 40994 | 0.019289 |
|
||
| 3 2 3 2 | 1 2 2 2 | 285 240 | 40710 | -0.019289 |
|
||
| 3 2 3 2 | 4 2 2 2 | 288 240 | 41568 | 0.009467 |
|
||
| 3 2 3 2 | 2 4 2 2 | 286 242 | 40997 | -0.009467 |
|
||
| 3 3 3 3 | 2 1 2 2 | 286 285 | 41040 | 0.027077 |
|
||
| 3 3 3 3 | 5 1 2 2 | 289 285 | 41901 | 0.015724 |
|
||
| 3 3 3 3 | 2 2 2 2 | 286 286 | 41041 | 0.008150 |
|
||
| 3 3 3 3 | 3 2 2 2 | 287 286 | 41327 | 0.029024 |
|
||
| 3 3 3 3 | 4 2 2 2 | 288 286 | 41614 | -0.015406 |
|
||
| 3 3 3 3 | 5 2 2 2 | 289 286 | 41902 | -0.008245 |
|
||
| 3 3 3 3 | 7 2 2 2 | 291 286 | 42481 | -0.022776 |
|
||
| 3 3 3 3 | 5 4 2 2 | 289 288 | 41904 | -0.012524 |
|
||
| 2 2 1 1 | 2 1 4 4 | 71 70 | 49833 | -0.007877 |
|
||
| 2 2 1 1 | 2 2 5 4 | 94 71 | 51720 | -0.028207 |
|
||
| 2 2 1 1 | 5 2 5 4 | 97 71 | 52005 | 0.012732 |
|
||
| 2 2 1 1 | 2 5 5 4 | 94 74 | 51723 | 0.008678 |
|
||
| 2 2 1 1 | 2 2 5 5 | 94 94 | 51743 | -0.013477 |
|
||
| 2 2 1 1 | 3 2 5 5 | 95 94 | 51837 | 0.009189 |
|
||
| 1 2 2 1 | 1 2 2 4 | 159 71 | 59910 | -0.007736 |
|
||
| 1 2 2 1 | 2 2 2 4 | 160 71 | 60069 | -0.010154 |
|
||
| 1 2 2 1 | 3 2 2 4 | 161 71 | 60229 | -0.011010 |
|
||
| 1 2 2 1 | 4 2 2 4 | 162 71 | 60390 | -0.015696 |
|
||
| 1 2 2 1 | 5 2 2 4 | 163 71 | 60552 | -0.016312 |
|
||
| 1 2 2 1 | 6 2 2 4 | 164 71 | 60715 | -0.008177 |
|
||
| 1 2 2 1 | 10 2 2 4 | 168 71 | 61377 | -0.010891 |
|
||
| 1 2 2 1 | 2 2 2 5 | 160 94 | 60092 | -0.010796 |
|
||
| 1 2 2 1 | 3 2 2 5 | 161 94 | 60252 | -0.008102 |
|
||
| 1 2 2 1 | 5 2 2 5 | 163 94 | 60575 | -0.010491 |
|
||
| 1 2 2 1 | 6 2 2 5 | 164 94 | 60738 | -0.008529 |
|
||
| 4 2 3 1 | 1 2 2 4 | 213 71 | 69927 | 0.030346 |
|
||
| 4 2 3 1 | 2 2 2 4 | 214 71 | 70140 | -0.015634 |
|
||
| 4 2 3 1 | 1 2 2 5 | 213 94 | 69950 | 0.017024 |
|
||
| 4 2 3 1 | 3 2 2 5 | 215 94 | 70377 | 0.019297 |
|
||
| 1 1 2 2 | 3 2 2 2 | 161 160 | 60318 | -0.009096 |
|
||
| 1 1 2 2 | 5 3 2 2 | 163 161 | 60642 | -0.008657 |
|
||
| 1 1 2 2 | 8 3 2 2 | 166 161 | 61134 | -0.010514 |
|
||
| 1 1 2 2 | 8 5 2 2 | 166 163 | 61136 | -0.015228 |
|
||
| 1 1 2 2 | 11 5 2 2 | 169 163 | 61637 | -0.022388 |
|
||
| 4 4 3 3 | 3 1 2 2 | 215 213 | 70496 | -0.022338 |
|
||
| 3 3 1 1 | 2 1 4 4 | 71 70 | 74809 | 0.007877 |
|
||
| 3 3 1 1 | 2 2 5 4 | 94 71 | 76696 | 0.028207 |
|
||
| 3 3 1 1 | 5 2 5 4 | 97 71 | 76981 | -0.012732 |
|
||
| 3 3 1 1 | 2 5 5 4 | 94 74 | 76699 | -0.008678 |
|
||
| 3 3 1 1 | 2 2 5 5 | 94 94 | 76719 | 0.013477 |
|
||
| 3 3 1 1 | 3 2 5 5 | 95 94 | 76813 | -0.009189 |
|
||
| 4 3 2 1 | 1 2 2 4 | 127 71 | 80326 | -0.030346 |
|
||
| 4 3 2 1 | 2 2 2 4 | 128 71 | 80453 | 0.015634 |
|
||
| 4 3 2 1 | 1 2 2 5 | 127 94 | 80349 | -0.017024 |
|
||
| 4 3 2 1 | 3 2 2 5 | 129 94 | 80604 | -0.019297 |
|
||
| 1 3 3 1 | 1 2 2 4 | 181 71 | 88615 | 0.007736 |
|
||
| 1 3 3 1 | 2 2 2 4 | 182 71 | 88796 | 0.010154 |
|
||
| 1 3 3 1 | 3 2 2 4 | 183 71 | 88978 | 0.011010 |
|
||
| 1 3 3 1 | 4 2 2 4 | 184 71 | 89161 | 0.015696 |
|
||
| 1 3 3 1 | 5 2 2 4 | 185 71 | 89345 | -0.016312 |
|
||
| 1 3 3 1 | 6 2 2 4 | 186 71 | 89530 | 0.008177 |
|
||
| 1 3 3 1 | 10 2 2 4 | 190 71 | 90280 | -0.010891 |
|
||
| 1 3 3 1 | 2 2 2 5 | 182 94 | 88819 | 0.010796 |
|
||
| 1 3 3 1 | 3 2 2 5 | 183 94 | 89001 | 0.008102 |
|
||
| 1 3 3 1 | 5 2 2 5 | 185 94 | 89368 | -0.010491 |
|
||
| 1 3 3 1 | 6 2 2 5 | 186 94 | 89553 | 0.008529 |
|
||
| 4 4 2 2 | 3 1 2 2 | 129 127 | 80637 | 0.022338 |
|
||
| 1 1 3 3 | 3 2 2 2 | 183 182 | 89089 | 0.009096 |
|
||
| 1 1 3 3 | 5 3 2 2 | 185 183 | 89457 | -0.008657 |
|
||
| 1 1 3 3 | 8 3 2 2 | 188 183 | 90015 | 0.010514 |
|
||
| 1 1 3 3 | 8 5 2 2 | 188 185 | 90017 | -0.015228 |
|
||
| 1 1 3 3 | 11 5 2 2 | 191 185 | 90584 | 0.022388 |
|
||
| 3 4 2 1 | 2 1 2 4 | 80 34 | 100424 | -0.019581 |
|
||
| 3 4 2 1 | 2 2 2 4 | 80 35 | 100425 | 0.011768 |
|
||
| 3 4 2 1 | 2 1 2 5 | 80 45 | 100435 | -0.013446 |
|
||
| 3 4 2 1 | 2 3 2 5 | 80 47 | 100437 | -0.012755 |
|
||
| 2 4 3 1 | 2 1 2 4 | 126 34 | 105139 | 0.019581 |
|
||
| 2 4 3 1 | 2 2 2 4 | 126 35 | 105140 | -0.011768 |
|
||
| 2 4 3 1 | 2 1 2 5 | 126 45 | 105150 | 0.013446 |
|
||
| 2 4 3 1 | 2 3 2 5 | 126 47 | 105152 | 0.012755 |
|
||
| 3 3 2 2 | 2 1 2 2 | 80 79 | 100469 | 0.008474 |
|
||
| 3 3 2 2 | 6 2 2 2 | 84 80 | 100796 | 0.017390 |
|
||
| 2 3 3 2 | 2 1 2 2 | 126 79 | 105184 | -0.008585 |
|
||
| 2 3 3 2 | 1 2 2 2 | 125 80 | 105060 | 0.008585 |
|
||
| 2 3 3 2 | 6 2 2 2 | 130 80 | 105695 | 0.012219 |
|
||
| 2 3 3 2 | 2 6 2 2 | 126 84 | 105189 | -0.012219 |
|
||
| 2 2 3 3 | 2 1 2 2 | 126 125 | 105230 | -0.008474 |
|
||
| 2 2 3 3 | 6 2 2 2 | 130 126 | 105741 | -0.017390 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9888
|
||
|
||
Printed all single excitations greater than 0.196538
|
||
|
||
Printed all double excitations greater than 0.007410
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 216523
|
||
Converging for 3 roots.
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4858482692 13.2206039200
|
||
2 0.4951610898 13.4740186614
|
||
3 0.5068524540 13.7921568627
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -459.923652168547960
|
||
@@ 1 2 -459.914339347878297
|
||
@@ 1 3 -459.902647983747613
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2206 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2499 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2628 % / 0.4873 %
|
||
|
||
||T1||/||T2|| : 11.5030
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 173 | | 0.302790 |
|
||
| 2 2 | 1 2 | 239 | | 0.629037 |
|
||
| 3 3 | 1 2 | 285 | | 0.629037 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.029957 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9402
|
||
|
||
|
||
Printed all single excitations greater than 0.199249
|
||
|
||
|
||
Printed all double excitations greater than 0.017321
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.4740 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0716 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2464 % / 0.6820 %
|
||
|
||
||T1||/||T2|| : 10.3303
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 173 | | 0.427900 |
|
||
| 1 1 | 3 5 | 175 | | 0.291024 |
|
||
| 1 1 | 4 5 | 176 | | 0.238577 |
|
||
| 2 2 | 1 2 | 239 | | -0.277490 |
|
||
| 2 2 | 2 2 | 240 | | -0.478776 |
|
||
| 3 3 | 1 2 | 285 | | -0.277490 |
|
||
| 3 3 | 2 2 | 286 | | -0.478776 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | 0.005090 |
|
||
| 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | 0.005291 |
|
||
| 1 1 1 1 | 3 1 5 4 | 175 130 | (-) 15355 | 0.009617 |
|
||
| 1 1 1 1 | 4 1 5 4 | 176 130 | (+) 15530 | 0.006576 |
|
||
| 1 1 1 1 | 4 1 5 4 | 176 130 | (-) 15530 | 0.006435 |
|
||
| 1 1 1 1 | 9 1 5 4 | 181 130 | (+) 16420 | -0.004625 |
|
||
| 1 1 1 1 | 1 3 5 4 | 173 132 | (-) 15010 | -0.004625 |
|
||
| 1 1 1 1 | 3 3 5 4 | 175 132 | (-) 15357 | 0.004092 |
|
||
| 1 1 1 1 | 3 4 5 4 | 175 133 | (-) 15358 | 0.005546 |
|
||
| 1 1 1 1 | 1 6 5 4 | 173 135 | (-) 15013 | -0.004590 |
|
||
| 1 1 1 1 | 2 1 5 5 | 174 173 | (-) 15224 | -0.004694 |
|
||
| 1 1 1 1 | 3 1 5 5 | 175 173 | (-) 15398 | 0.006902 |
|
||
| 1 1 1 1 | 4 1 5 5 | 176 173 | (-) 15573 | 0.005577 |
|
||
| 1 1 1 1 | 7 1 5 5 | 179 173 | (-) 16104 | 0.004551 |
|
||
| 1 1 1 1 | 8 1 5 5 | 180 173 | (-) 16283 | -0.005195 |
|
||
| 1 1 1 1 | 6 4 5 5 | 178 176 | (-) 15929 | 0.004721 |
|
||
| 2 1 2 1 | 2 1 2 4 | 240 130 | (+) 28810 | -0.004009 |
|
||
| 2 1 2 1 | 2 1 2 4 | 240 130 | (-) 28810 | -0.012152 |
|
||
| 2 1 2 1 | 5 1 2 4 | 243 130 | (+) 29533 | 0.004268 |
|
||
| 2 1 2 1 | 2 2 2 4 | 240 131 | (-) 28811 | -0.006964 |
|
||
| 2 1 2 1 | 2 3 2 4 | 240 132 | (+) 28812 | -0.004751 |
|
||
| 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | -0.007739 |
|
||
| 2 1 2 1 | 5 3 2 4 | 243 132 | (-) 29535 | 0.004772 |
|
||
| 2 1 2 1 | 1 4 2 4 | 239 133 | (-) 28574 | -0.003905 |
|
||
| 2 1 2 1 | 2 4 2 4 | 240 133 | (-) 28813 | -0.010493 |
|
||
| 2 1 2 1 | 2 9 2 4 | 240 138 | (-) 28818 | 0.004219 |
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | -0.010705 |
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | -0.008824 |
|
||
| 2 1 2 1 | 2 1 2 5 | 240 173 | (-) 28853 | -0.006075 |
|
||
| 2 1 2 1 | 4 1 2 5 | 242 173 | (+) 29334 | 0.005310 |
|
||
| 2 1 2 1 | 4 1 2 5 | 242 173 | (-) 29334 | 0.005121 |
|
||
| 2 1 2 1 | 1 2 2 5 | 239 174 | (-) 28615 | -0.006269 |
|
||
| 2 1 2 1 | 1 3 2 5 | 239 175 | (+) 28616 | -0.006563 |
|
||
| 2 1 2 1 | 2 3 2 5 | 240 175 | (+) 28855 | -0.005992 |
|
||
| 2 1 2 1 | 3 3 2 5 | 241 175 | (+) 29095 | -0.005922 |
|
||
| 2 1 2 1 | 3 3 2 5 | 241 175 | (-) 29095 | 0.005025 |
|
||
| 2 1 2 1 | 7 3 2 5 | 245 175 | (-) 30065 | -0.004348 |
|
||
| 2 1 2 1 | 3 4 2 5 | 241 176 | (+) 29096 | -0.004074 |
|
||
| 2 1 2 1 | 3 4 2 5 | 241 176 | (-) 29096 | 0.005948 |
|
||
| 2 1 2 1 | 2 6 2 5 | 240 178 | (+) 28858 | 0.006389 |
|
||
| 2 1 2 1 | 2 7 2 5 | 240 179 | (+) 28859 | -0.004276 |
|
||
| 2 1 2 1 | 2 13 2 5 | 240 185 | (+) 28865 | 0.003931 |
|
||
| 3 1 3 1 | 2 1 2 4 | 286 130 | (+) 40885 | -0.004009 |
|
||
| 3 1 3 1 | 2 1 2 4 | 286 130 | (-) 40885 | -0.012152 |
|
||
| 3 1 3 1 | 5 1 2 4 | 289 130 | (+) 41746 | 0.004268 |
|
||
| 3 1 3 1 | 2 2 2 4 | 286 131 | (-) 40886 | -0.006964 |
|
||
| 3 1 3 1 | 2 3 2 4 | 286 132 | (+) 40887 | -0.004751 |
|
||
| 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | -0.007739 |
|
||
| 3 1 3 1 | 5 3 2 4 | 289 132 | (-) 41748 | 0.004772 |
|
||
| 3 1 3 1 | 1 4 2 4 | 285 133 | (-) 40603 | -0.003905 |
|
||
| 3 1 3 1 | 2 4 2 4 | 286 133 | (-) 40888 | -0.010493 |
|
||
| 3 1 3 1 | 2 9 2 4 | 286 138 | (-) 40893 | 0.004219 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | -0.010705 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | -0.008824 |
|
||
| 3 1 3 1 | 2 1 2 5 | 286 173 | (-) 40928 | -0.006075 |
|
||
| 3 1 3 1 | 4 1 2 5 | 288 173 | (+) 41501 | 0.005310 |
|
||
| 3 1 3 1 | 4 1 2 5 | 288 173 | (-) 41501 | 0.005121 |
|
||
| 3 1 3 1 | 1 2 2 5 | 285 174 | (-) 40644 | -0.006269 |
|
||
| 3 1 3 1 | 1 3 2 5 | 285 175 | (+) 40645 | -0.006563 |
|
||
| 3 1 3 1 | 2 3 2 5 | 286 175 | (+) 40930 | -0.005992 |
|
||
| 3 1 3 1 | 3 3 2 5 | 287 175 | (+) 41216 | -0.005922 |
|
||
| 3 1 3 1 | 3 3 2 5 | 287 175 | (-) 41216 | 0.005025 |
|
||
| 3 1 3 1 | 7 3 2 5 | 291 175 | (-) 42370 | -0.004348 |
|
||
| 3 1 3 1 | 3 4 2 5 | 287 176 | (+) 41217 | -0.004074 |
|
||
| 3 1 3 1 | 3 4 2 5 | 287 176 | (-) 41217 | 0.005948 |
|
||
| 3 1 3 1 | 2 6 2 5 | 286 178 | (+) 40933 | 0.006389 |
|
||
| 3 1 3 1 | 2 7 2 5 | 286 179 | (+) 40934 | -0.004276 |
|
||
| 3 1 3 1 | 2 13 2 5 | 286 185 | (+) 40940 | 0.003931 |
|
||
| 2 2 2 2 | 2 1 2 2 | 240 239 | (-) 28919 | -0.009450 |
|
||
| 2 2 2 2 | 4 1 2 2 | 242 239 | (-) 29400 | -0.005018 |
|
||
| 2 2 2 2 | 4 2 2 2 | 242 240 | (-) 29401 | -0.004457 |
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.013014 |
|
||
| 3 2 3 2 | 2 1 2 2 | 286 239 | (+) 40994 | 0.004846 |
|
||
| 3 2 3 2 | 2 1 2 2 | 286 239 | (-) 40994 | -0.005871 |
|
||
| 3 2 3 2 | 4 1 2 2 | 288 239 | (-) 41567 | -0.004045 |
|
||
| 3 2 3 2 | 1 2 2 2 | 285 240 | (+) 40710 | 0.004846 |
|
||
| 3 2 3 2 | 1 2 2 2 | 285 240 | (-) 40710 | 0.005871 |
|
||
| 3 2 3 2 | 2 2 2 2 | 286 240 | (+) 40995 | 0.004730 |
|
||
| 3 2 3 2 | 3 2 2 2 | 287 240 | (+) 41281 | 0.005374 |
|
||
| 3 2 3 2 | 2 3 2 2 | 286 241 | (+) 40996 | 0.005374 |
|
||
| 3 2 3 2 | 1 4 2 2 | 285 242 | (-) 40712 | 0.004045 |
|
||
| 3 3 3 3 | 2 1 2 2 | 286 285 | (-) 41040 | -0.009450 |
|
||
| 3 3 3 3 | 4 1 2 2 | 288 285 | (-) 41613 | -0.005018 |
|
||
| 3 3 3 3 | 4 2 2 2 | 288 286 | (-) 41614 | -0.004457 |
|
||
| 2 2 1 1 | 2 2 5 4 | 94 71 | (-) 51720 | 0.004843 |
|
||
| 2 2 1 1 | 3 2 5 5 | 95 94 | (-) 51837 | -0.004603 |
|
||
| 1 2 2 1 | 5 1 2 4 | 163 70 | (-) 60551 | 0.004684 |
|
||
| 1 2 2 1 | 1 2 2 4 | 159 71 | (-) 59910 | 0.003862 |
|
||
| 1 2 2 1 | 2 2 2 4 | 160 71 | (-) 60069 | 0.005174 |
|
||
| 1 2 2 1 | 3 2 2 4 | 161 71 | (-) 60229 | 0.005307 |
|
||
| 1 2 2 1 | 4 2 2 4 | 162 71 | (-) 60390 | 0.003906 |
|
||
| 1 2 2 1 | 5 2 2 4 | 163 71 | (-) 60552 | 0.010460 |
|
||
| 1 2 2 1 | 10 2 2 4 | 168 71 | (-) 61377 | 0.005129 |
|
||
| 1 2 2 1 | 5 1 2 5 | 163 93 | (-) 60574 | 0.006625 |
|
||
| 1 2 2 1 | 1 2 2 5 | 159 94 | (-) 59933 | 0.007259 |
|
||
| 1 2 2 1 | 2 2 2 5 | 160 94 | (-) 60092 | 0.004734 |
|
||
| 1 2 2 1 | 5 2 2 5 | 163 94 | (-) 60575 | 0.004514 |
|
||
| 1 2 2 1 | 11 2 2 5 | 169 94 | (-) 61568 | -0.006030 |
|
||
| 4 2 3 1 | 1 1 2 4 | 213 70 | (-) 69926 | -0.004684 |
|
||
| 4 2 3 1 | 1 2 2 4 | 213 71 | (-) 69927 | -0.010460 |
|
||
| 4 2 3 1 | 2 2 2 4 | 214 71 | (-) 70140 | 0.005129 |
|
||
| 4 2 3 1 | 1 1 2 5 | 213 93 | (-) 69949 | -0.006625 |
|
||
| 4 2 3 1 | 1 2 2 5 | 213 94 | (-) 69950 | -0.004514 |
|
||
| 4 2 3 1 | 3 2 2 5 | 215 94 | (-) 70377 | -0.006030 |
|
||
| 1 1 2 2 | 5 1 2 2 | 163 159 | (-) 60640 | -0.008876 |
|
||
| 1 1 2 2 | 5 4 2 2 | 163 162 | (-) 60643 | -0.004464 |
|
||
| 4 1 3 2 | 1 1 2 2 | 213 159 | (-) 70015 | 0.008876 |
|
||
| 4 1 3 2 | 1 4 2 2 | 213 162 | (-) 70018 | 0.004464 |
|
||
| 4 1 3 2 | 3 5 2 2 | 215 163 | (+) 70446 | 0.008070 |
|
||
| 4 1 3 2 | 1 11 2 2 | 213 169 | (+) 70025 | -0.008070 |
|
||
| 3 3 1 1 | 2 2 5 4 | 94 71 | (-) 76696 | 0.004843 |
|
||
| 3 3 1 1 | 3 2 5 5 | 95 94 | (-) 76813 | -0.004603 |
|
||
| 4 3 2 1 | 1 1 2 4 | 127 70 | (-) 80325 | -0.004684 |
|
||
| 4 3 2 1 | 1 2 2 4 | 127 71 | (-) 80326 | -0.010460 |
|
||
| 4 3 2 1 | 2 2 2 4 | 128 71 | (-) 80453 | 0.005129 |
|
||
| 4 3 2 1 | 1 1 2 5 | 127 93 | (-) 80348 | -0.006625 |
|
||
| 4 3 2 1 | 1 2 2 5 | 127 94 | (-) 80349 | -0.004514 |
|
||
| 4 3 2 1 | 3 2 2 5 | 129 94 | (-) 80604 | -0.006030 |
|
||
| 1 3 3 1 | 5 1 2 4 | 185 70 | (-) 89344 | -0.004684 |
|
||
| 1 3 3 1 | 1 2 2 4 | 181 71 | (-) 88615 | 0.003862 |
|
||
| 1 3 3 1 | 2 2 2 4 | 182 71 | (-) 88796 | 0.005174 |
|
||
| 1 3 3 1 | 3 2 2 4 | 183 71 | (-) 88978 | 0.005307 |
|
||
| 1 3 3 1 | 4 2 2 4 | 184 71 | (-) 89161 | 0.003906 |
|
||
| 1 3 3 1 | 5 2 2 4 | 185 71 | (-) 89345 | -0.010460 |
|
||
| 1 3 3 1 | 10 2 2 4 | 190 71 | (-) 90280 | -0.005129 |
|
||
| 1 3 3 1 | 5 1 2 5 | 185 93 | (-) 89367 | -0.006625 |
|
||
| 1 3 3 1 | 1 2 2 5 | 181 94 | (-) 88638 | 0.007259 |
|
||
| 1 3 3 1 | 2 2 2 5 | 182 94 | (-) 88819 | 0.004734 |
|
||
| 1 3 3 1 | 5 2 2 5 | 185 94 | (-) 89368 | -0.004514 |
|
||
| 1 3 3 1 | 11 2 2 5 | 191 94 | (-) 90493 | 0.006030 |
|
||
| 1 4 3 2 | 1 1 2 2 | 181 127 | (-) 88671 | -0.008876 |
|
||
| 1 4 3 2 | 4 1 2 2 | 184 127 | (-) 89217 | -0.004464 |
|
||
| 1 1 3 3 | 5 1 2 2 | 185 181 | (-) 89455 | 0.008876 |
|
||
| 1 1 3 3 | 5 4 2 2 | 185 184 | (-) 89458 | 0.004464 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9708
|
||
|
||
|
||
Printed all single excitations greater than 0.199069
|
||
|
||
|
||
Printed all double excitations greater than 0.003854
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7922 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0427 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1794 % / 0.7779 %
|
||
|
||
||T1||/||T2|| : 10.1713
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | 0.698613 |
|
||
| 3 3 | 1 2 | 285 | | -0.698613 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.040047 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9888
|
||
|
||
|
||
Printed all single excitations greater than 0.199040
|
||
|
||
|
||
Printed all double excitations greater than 0.019569
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 101465
|
||
Converging for 3 roots.
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3620925389 9.8530391962
|
||
2 0.4351079601 11.8398898745
|
||
3 0.4855851928 13.2134452491
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -460.047407898793494
|
||
@@ 2 2 -459.974392477635263
|
||
@@ 2 3 -459.923915244870898
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.8530 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2133 %
|
||
|
||
Double Excitation Contribution : 3.7867 %
|
||
|
||
||T1||/||T2|| : 5.0406
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.945111 |
|
||
| 1 2 | 4 2 | 162 | | 0.214290 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | -0.072852 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | -0.053171 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9733
|
||
|
||
Printed all single excitations greater than 0.196177
|
||
|
||
Printed all double excitations greater than 0.038919
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8399 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3183 %
|
||
|
||
Double Excitation Contribution : 3.6817 %
|
||
|
||
||T1||/||T2|| : 5.1148
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 160 | | 0.602299 |
|
||
| 1 2 | 3 2 | 161 | | 0.706658 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.047119 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9297
|
||
|
||
Printed all single excitations greater than 0.196284
|
||
|
||
Printed all double excitations greater than 0.038376
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2134 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0673 %
|
||
|
||
Double Excitation Contribution : 3.9327 %
|
||
|
||
||T1||/||T2|| : 4.9425
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 160 | | 0.743888 |
|
||
| 1 2 | 3 2 | 161 | | -0.619587 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | -0.046646 |
|
||
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.053939 |
|
||
| 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | -0.044955 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | -0.059954 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9736
|
||
|
||
Printed all single excitations greater than 0.196028
|
||
|
||
Printed all double excitations greater than 0.039662
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 202707
|
||
Converging for 3 roots.
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3479755321 9.4688959002
|
||
2 0.4022321161 10.9452926525
|
||
3 0.4775285784 12.9942136188
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -460.061524905593103
|
||
@@ 2 2 -460.007268321624792
|
||
@@ 2 3 -459.931971859289717
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4689 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9425 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2249 % / 0.8326 %
|
||
|
||
||T1||/||T2|| : 9.6730
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.910321 |
|
||
| 1 2 | 2 2 | 160 | | 0.229387 |
|
||
| 1 2 | 4 2 | 162 | | 0.287078 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | 0.031148 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | 0.025186 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9825
|
||
|
||
|
||
Printed all single excitations greater than 0.198940
|
||
|
||
|
||
Printed all double excitations greater than 0.020567
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9453 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1311 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1672 % / 0.7017 %
|
||
|
||
||T1||/||T2|| : 10.6812
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | -0.298109 |
|
||
| 1 2 | 2 2 | 160 | | 0.499902 |
|
||
| 1 2 | 3 2 | 161 | | 0.756602 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.004940 |
|
||
| 2 1 1 1 | 17 16 3 3 | 63 102 | (-) 22586 | 0.003744 |
|
||
| 2 1 1 1 | 23 1 1 4 | 23 130 | (-) 28790 | -0.004119 |
|
||
| 2 1 1 1 | 1 1 2 4 | 24 130 | (-) 28791 | -0.004588 |
|
||
| 2 1 1 1 | 2 1 2 4 | 25 130 | (-) 28792 | 0.004502 |
|
||
| 2 1 1 1 | 6 1 2 4 | 29 130 | (-) 28796 | -0.004806 |
|
||
| 2 1 1 1 | 20 2 2 4 | 43 131 | (-) 29033 | 0.003989 |
|
||
| 1 1 2 1 | 15 10 1 3 | 130 96 | (-) 21315 | -0.004168 |
|
||
| 1 1 2 1 | 22 43 1 3 | 137 129 | (-) 28681 | 0.003817 |
|
||
| 1 1 2 1 | 23 43 1 3 | 138 129 | (-) 28682 | -0.007138 |
|
||
| 1 1 2 1 | 24 43 1 3 | 139 129 | (+) 28683 | -0.004933 |
|
||
| 1 1 2 1 | 24 43 1 3 | 139 129 | (-) 28683 | -0.010312 |
|
||
| 1 1 2 1 | 23 43 2 3 | 181 129 | (-) 28725 | -0.004970 |
|
||
| 1 1 2 1 | 24 43 2 3 | 182 129 | (-) 28726 | -0.007260 |
|
||
| 1 1 2 1 | 9 4 2 4 | 167 133 | (-) 29603 | 0.004388 |
|
||
| 1 1 2 1 | 10 4 2 4 | 168 133 | (-) 29604 | 0.006495 |
|
||
| 2 2 1 2 | 2 4 2 1 | 25 219 | (-) 48639 | -0.005391 |
|
||
| 2 2 1 2 | 21 4 3 1 | 67 219 | (-) 48681 | 0.006934 |
|
||
| 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | 0.005375 |
|
||
| 2 2 1 2 | 14 5 5 1 | 106 220 | (-) 48943 | 0.006740 |
|
||
| 2 2 1 2 | 17 5 5 1 | 109 220 | (-) 48946 | 0.005967 |
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | -0.006492 |
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | 0.010023 |
|
||
| 2 2 1 2 | 18 6 2 1 | 41 221 | (-) 49101 | -0.005428 |
|
||
| 2 2 1 2 | 10 7 1 1 | 10 222 | (+) 49293 | 0.008355 |
|
||
| 2 2 1 2 | 11 7 1 1 | 11 222 | (+) 49294 | -0.008361 |
|
||
| 2 2 1 2 | 11 7 1 1 | 11 222 | (-) 49294 | 0.006210 |
|
||
| 2 2 1 2 | 14 7 1 1 | 14 222 | (-) 49297 | 0.004702 |
|
||
| 2 2 1 2 | 15 7 1 1 | 15 222 | (-) 49298 | 0.007634 |
|
||
| 2 2 1 2 | 16 7 1 1 | 16 222 | (-) 49299 | -0.004370 |
|
||
| 2 2 1 2 | 21 7 1 1 | 21 222 | (-) 49304 | -0.004448 |
|
||
| 2 2 1 2 | 22 7 1 1 | 22 222 | (-) 49305 | 0.005873 |
|
||
| 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | 0.015068 |
|
||
| 2 2 1 2 | 9 7 4 1 | 78 222 | (-) 49361 | 0.008696 |
|
||
| 2 2 1 2 | 10 7 4 1 | 79 222 | (-) 49362 | -0.006558 |
|
||
| 2 2 1 2 | 12 7 4 1 | 81 222 | (-) 49364 | -0.005573 |
|
||
| 2 2 1 2 | 13 7 4 1 | 82 222 | (-) 49365 | -0.005357 |
|
||
| 2 2 1 2 | 2 8 5 1 | 94 223 | (+) 49600 | 0.005501 |
|
||
| 2 2 1 2 | 4 8 5 1 | 96 223 | (+) 49602 | -0.004828 |
|
||
| 2 2 1 2 | 7 8 5 1 | 99 223 | (-) 49605 | 0.003832 |
|
||
| 2 2 1 2 | 23 10 1 1 | 23 225 | (-) 49975 | 0.004074 |
|
||
| 2 2 1 2 | 21 10 3 1 | 67 225 | (+) 50019 | -0.005929 |
|
||
| 2 2 1 2 | 16 11 2 1 | 39 226 | (-) 50214 | 0.005002 |
|
||
| 2 2 1 2 | 19 11 2 1 | 42 226 | (-) 50217 | 0.004900 |
|
||
| 2 2 1 2 | 14 11 5 1 | 106 226 | (-) 50281 | -0.004511 |
|
||
| 2 2 1 2 | 5 14 3 1 | 51 229 | (-) 50895 | 0.006265 |
|
||
| 2 2 1 2 | 5 14 5 1 | 97 229 | (+) 50941 | -0.006146 |
|
||
| 2 2 1 2 | 5 14 5 1 | 97 229 | (-) 50941 | 0.007103 |
|
||
| 2 2 1 2 | 18 16 5 1 | 110 231 | (-) 51400 | -0.005273 |
|
||
| 2 2 1 2 | 19 16 5 1 | 111 231 | (-) 51401 | -0.007416 |
|
||
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.011299 |
|
||
| 1 2 2 2 | 17 4 1 1 | 132 219 | (-) 48746 | -0.005576 |
|
||
| 1 2 2 2 | 19 4 1 1 | 134 219 | (-) 48748 | 0.006018 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | 0.008036 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.012180 |
|
||
| 1 2 2 2 | 20 4 2 1 | 178 219 | (+) 48792 | 0.005223 |
|
||
| 1 2 2 2 | 20 4 2 1 | 178 219 | (-) 48792 | -0.006677 |
|
||
| 1 2 2 2 | 22 4 2 1 | 180 219 | (+) 48794 | -0.004752 |
|
||
| 1 2 2 2 | 22 4 2 1 | 180 219 | (-) 48794 | 0.006087 |
|
||
| 1 2 2 2 | 36 5 1 1 | 151 220 | (-) 48988 | -0.007735 |
|
||
| 1 2 2 2 | 37 5 1 1 | 152 220 | (-) 48989 | -0.004005 |
|
||
| 1 2 2 2 | 40 5 1 1 | 155 220 | (-) 48992 | -0.006608 |
|
||
| 1 2 2 2 | 32 6 2 1 | 190 221 | (-) 49250 | 0.009142 |
|
||
| 1 2 2 2 | 35 6 2 1 | 193 221 | (-) 49253 | 0.009195 |
|
||
| 1 2 2 2 | 36 6 2 1 | 194 221 | (-) 49254 | 0.005768 |
|
||
| 1 2 2 2 | 40 6 2 1 | 198 221 | (-) 49258 | -0.005745 |
|
||
| 1 2 2 2 | 41 6 2 1 | 199 221 | (-) 49259 | 0.004170 |
|
||
| 1 2 2 2 | 7 7 1 1 | 122 222 | (+) 49405 | -0.005552 |
|
||
| 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | 0.014280 |
|
||
| 1 2 2 2 | 9 7 1 1 | 124 222 | (+) 49407 | -0.004413 |
|
||
| 1 2 2 2 | 9 7 1 1 | 124 222 | (-) 49407 | 0.003793 |
|
||
| 1 2 2 2 | 10 7 1 1 | 125 222 | (+) 49408 | 0.003917 |
|
||
| 1 2 2 2 | 10 7 1 1 | 125 222 | (-) 49408 | -0.007948 |
|
||
| 1 2 2 2 | 12 7 1 1 | 127 222 | (-) 49410 | 0.005573 |
|
||
| 1 2 2 2 | 20 9 1 1 | 135 224 | (-) 49864 | 0.005370 |
|
||
| 1 2 2 2 | 21 9 1 1 | 136 224 | (+) 49865 | -0.004117 |
|
||
| 1 2 2 2 | 21 9 1 1 | 136 224 | (-) 49865 | -0.008797 |
|
||
| 1 2 2 2 | 22 9 1 1 | 137 224 | (+) 49866 | -0.005844 |
|
||
| 1 2 2 2 | 22 9 1 1 | 137 224 | (-) 49866 | -0.013389 |
|
||
| 1 2 2 2 | 24 9 1 1 | 139 224 | (-) 49868 | -0.006234 |
|
||
| 1 2 2 2 | 21 9 2 1 | 179 224 | (-) 49908 | -0.004899 |
|
||
| 1 2 2 2 | 22 9 2 1 | 180 224 | (-) 49909 | -0.008416 |
|
||
| 1 2 2 2 | 36 11 1 1 | 151 226 | (+) 50326 | 0.004476 |
|
||
| 1 2 2 2 | 37 11 1 1 | 152 226 | (+) 50327 | 0.004782 |
|
||
| 1 2 2 2 | 37 11 1 1 | 152 226 | (-) 50327 | -0.003919 |
|
||
| 1 2 2 2 | 8 12 1 1 | 123 227 | (+) 50521 | 0.004199 |
|
||
| 1 2 2 2 | 26 20 2 1 | 184 235 | (-) 52366 | 0.004053 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.013145 |
|
||
| 4 2 3 2 | 5 5 2 1 | 217 220 | (-) 49054 | 0.005139 |
|
||
| 4 2 3 2 | 6 5 2 1 | 218 220 | (-) 49055 | -0.005678 |
|
||
| 4 2 3 2 | 9 5 2 1 | 221 220 | (-) 49058 | -0.003845 |
|
||
| 4 2 3 2 | 7 10 2 1 | 219 225 | (+) 50171 | 0.004169 |
|
||
| 4 2 3 2 | 9 10 2 1 | 221 225 | (+) 50173 | -0.004377 |
|
||
| 4 2 3 2 | 7 13 1 1 | 208 228 | (+) 50829 | 0.004789 |
|
||
| 4 2 3 2 | 7 13 1 1 | 208 228 | (-) 50829 | -0.004388 |
|
||
| 4 2 3 2 | 8 13 1 1 | 209 228 | (+) 50830 | 0.005987 |
|
||
| 4 2 3 2 | 8 13 1 1 | 209 228 | (-) 50830 | -0.003982 |
|
||
| 4 2 3 2 | 9 13 1 1 | 210 228 | (-) 50831 | -0.005515 |
|
||
| 2 3 1 3 | 6 9 5 2 | 98 293 | (-) 65214 | -0.005370 |
|
||
| 2 3 1 3 | 7 9 5 2 | 99 293 | (+) 65215 | 0.004117 |
|
||
| 2 3 1 3 | 7 9 5 2 | 99 293 | (-) 65215 | 0.008797 |
|
||
| 2 3 1 3 | 8 9 5 2 | 100 293 | (+) 65216 | 0.005844 |
|
||
| 2 3 1 3 | 8 9 5 2 | 100 293 | (-) 65216 | 0.013389 |
|
||
| 1 3 2 3 | 27 9 1 2 | 142 293 | (-) 65258 | 0.004899 |
|
||
| 1 3 2 3 | 28 9 1 2 | 143 293 | (-) 65259 | 0.008416 |
|
||
| 1 3 2 3 | 25 10 2 2 | 183 294 | (-) 65522 | -0.005273 |
|
||
| 1 3 2 3 | 26 10 2 2 | 184 294 | (-) 65523 | -0.007416 |
|
||
| 4 3 3 3 | 6 9 1 2 | 207 293 | (+) 65323 | 0.005929 |
|
||
| 4 3 3 3 | 6 9 1 2 | 207 293 | (-) 65323 | 0.003822 |
|
||
| 4 3 3 3 | 7 9 1 2 | 208 293 | (-) 65324 | 0.004145 |
|
||
| 4 3 3 3 | 8 9 1 2 | 209 293 | (-) 65325 | -0.005432 |
|
||
| 4 3 3 3 | 1 9 2 2 | 213 293 | (-) 65329 | 0.003860 |
|
||
| 4 3 1 1 | 1 6 5 3 | 45 52 | (-) 76003 | 0.005768 |
|
||
| 2 3 3 1 | 12 5 2 3 | 136 51 | (-) 75947 | 0.006234 |
|
||
| 2 3 3 1 | 20 7 1 3 | 121 53 | (-) 76226 | -0.004170 |
|
||
| 2 3 3 1 | 22 22 2 3 | 146 68 | (-) 78456 | 0.004702 |
|
||
| 4 4 1 2 | 6 5 3 1 | 28 120 | (-) 85982 | -0.004709 |
|
||
| 4 4 1 2 | 4 7 2 1 | 15 122 | (-) 86263 | -0.004720 |
|
||
| 4 4 1 2 | 11 8 3 1 | 33 123 | (-) 86428 | 0.003949 |
|
||
| 4 4 1 2 | 9 10 2 1 | 20 125 | (-) 86709 | 0.004101 |
|
||
| 4 4 1 2 | 1 2 3 2 | 23 128 | (-) 87153 | -0.005573 |
|
||
| 4 4 1 2 | 10 3 1 2 | 10 129 | (-) 87287 | 0.004907 |
|
||
| 3 4 2 2 | 8 5 2 1 | 86 120 | (-) 86040 | -0.005110 |
|
||
| 3 4 2 2 | 16 6 1 1 | 71 121 | (-) 86172 | 0.004770 |
|
||
| 3 4 2 2 | 13 8 2 1 | 91 123 | (-) 86486 | 0.005307 |
|
||
| 3 4 2 2 | 23 3 2 2 | 101 129 | (-) 87378 | -0.003861 |
|
||
| 2 4 3 2 | 18 4 2 1 | 142 119 | (-) 85949 | 0.003913 |
|
||
| 2 4 3 2 | 23 7 2 1 | 147 122 | (-) 86395 | -0.004761 |
|
||
| 2 1 3 3 | 14 17 2 2 | 138 197 | (-) 97411 | -0.005573 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9573
|
||
|
||
|
||
Printed all single excitations greater than 0.199129
|
||
|
||
|
||
Printed all double excitations greater than 0.003729
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9942 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9064 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2242 % / 0.8694 %
|
||
|
||
||T1||/||T2|| : 9.5101
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 160 | | 0.804475 |
|
||
| 1 2 | 3 2 | 161 | | -0.556498 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | -0.021003 |
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | 0.024939 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.030665 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9792
|
||
|
||
|
||
Printed all single excitations greater than 0.198903
|
||
|
||
|
||
Printed all double excitations greater than 0.020915
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 101465
|
||
Converging for 3 roots.
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3620925389 9.8530391961
|
||
2 0.4351079601 11.8398898745
|
||
3 0.4855851928 13.2134452491
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -460.047407898793665
|
||
@@ 3 2 -459.974392477635433
|
||
@@ 3 3 -459.923915244871068
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.8530 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2133 %
|
||
|
||
Double Excitation Contribution : 3.7867 %
|
||
|
||
||T1||/||T2|| : 5.0406
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.945111 |
|
||
| 1 3 | 4 2 | 184 | | 0.214290 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | -0.072852 |
|
||
| 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | -0.053171 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9733
|
||
|
||
Printed all single excitations greater than 0.196177
|
||
|
||
Printed all double excitations greater than 0.038919
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8399 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3183 %
|
||
|
||
Double Excitation Contribution : 3.6817 %
|
||
|
||
||T1||/||T2|| : 5.1148
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 182 | | 0.602299 |
|
||
| 1 3 | 3 2 | 183 | | 0.706658 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.047119 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9297
|
||
|
||
Printed all single excitations greater than 0.196284
|
||
|
||
Printed all double excitations greater than 0.038376
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2134 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0673 %
|
||
|
||
Double Excitation Contribution : 3.9327 %
|
||
|
||
||T1||/||T2|| : 4.9425
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 182 | | 0.743888 |
|
||
| 1 3 | 3 2 | 183 | | -0.619587 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | -0.046646 |
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | -0.059954 |
|
||
| 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | -0.044955 |
|
||
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.053939 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9736
|
||
|
||
Printed all single excitations greater than 0.196028
|
||
|
||
Printed all double excitations greater than 0.039662
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 202707
|
||
Converging for 3 roots.
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3479755321 9.4688959002
|
||
2 0.4022321161 10.9452926525
|
||
3 0.4775285784 12.9942136188
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -460.061524905593160
|
||
@@ 3 2 -460.007268321624906
|
||
@@ 3 3 -459.931971859289945
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4689 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9425 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2249 % / 0.8326 %
|
||
|
||
||T1||/||T2|| : 9.6730
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.910321 |
|
||
| 1 3 | 2 2 | 182 | | 0.229387 |
|
||
| 1 3 | 4 2 | 184 | | 0.287078 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | 0.031148 |
|
||
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | 0.025186 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9825
|
||
|
||
|
||
Printed all single excitations greater than 0.198940
|
||
|
||
|
||
Printed all double excitations greater than 0.020567
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9453 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1311 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1672 % / 0.7017 %
|
||
|
||
||T1||/||T2|| : 10.6812
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | -0.298109 |
|
||
| 1 3 | 2 2 | 182 | | 0.499902 |
|
||
| 1 3 | 3 2 | 183 | | 0.756602 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.004940 |
|
||
| 3 1 1 1 | 17 16 3 3 | 63 102 | (-) 22586 | 0.003744 |
|
||
| 3 1 1 1 | 23 1 3 4 | 69 130 | (-) 28836 | -0.004119 |
|
||
| 3 1 1 1 | 1 1 4 4 | 70 130 | (-) 28837 | -0.004588 |
|
||
| 3 1 1 1 | 2 1 4 4 | 71 130 | (-) 28838 | 0.004502 |
|
||
| 3 1 1 1 | 6 1 4 4 | 75 130 | (-) 28842 | -0.004806 |
|
||
| 3 1 1 1 | 20 2 2 4 | 43 131 | (-) 29033 | 0.003989 |
|
||
| 3 1 1 1 | 10 3 1 5 | 10 175 | (-) 38812 | -0.005370 |
|
||
| 3 1 1 1 | 11 3 1 5 | 11 175 | (+) 38813 | 0.004117 |
|
||
| 3 1 1 1 | 11 3 1 5 | 11 175 | (-) 38813 | 0.008797 |
|
||
| 3 1 1 1 | 12 3 1 5 | 12 175 | (+) 38814 | 0.005844 |
|
||
| 3 1 1 1 | 12 3 1 5 | 12 175 | (-) 38814 | 0.013389 |
|
||
| 3 1 1 1 | 8 3 3 5 | 54 175 | (-) 38856 | 0.004899 |
|
||
| 3 1 1 1 | 9 3 3 5 | 55 175 | (-) 38857 | 0.008416 |
|
||
| 3 1 1 1 | 3 4 5 5 | 95 176 | (-) 39120 | -0.005273 |
|
||
| 3 1 1 1 | 4 4 5 5 | 96 176 | (-) 39121 | -0.007416 |
|
||
| 4 1 2 1 | 4 10 2 3 | 130 96 | (-) 21315 | -0.004168 |
|
||
| 4 1 2 1 | 11 43 2 3 | 137 129 | (-) 28681 | 0.003817 |
|
||
| 1 1 3 1 | 1 43 1 3 | 138 129 | (-) 28682 | -0.007138 |
|
||
| 1 1 3 1 | 2 43 1 3 | 139 129 | (+) 28683 | -0.004933 |
|
||
| 1 1 3 1 | 2 43 1 3 | 139 129 | (-) 28683 | -0.010312 |
|
||
| 1 1 3 1 | 1 43 2 3 | 181 129 | (-) 28725 | -0.004970 |
|
||
| 1 1 3 1 | 2 43 2 3 | 182 129 | (-) 28726 | -0.007260 |
|
||
| 1 1 3 1 | 30 4 1 4 | 167 133 | (-) 29603 | 0.004388 |
|
||
| 1 1 3 1 | 31 4 1 4 | 168 133 | (-) 29604 | 0.006495 |
|
||
| 1 1 3 1 | 28 3 1 5 | 165 175 | (-) 38967 | 0.003822 |
|
||
| 1 1 3 1 | 29 3 1 5 | 166 175 | (-) 38968 | 0.004145 |
|
||
| 1 1 3 1 | 30 3 1 5 | 167 175 | (-) 38969 | -0.005432 |
|
||
| 1 1 3 1 | 34 3 1 5 | 171 175 | (-) 38973 | 0.003860 |
|
||
| 3 2 1 2 | 20 11 4 2 | 89 249 | (-) 55393 | -0.005391 |
|
||
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.011299 |
|
||
| 3 2 1 2 | 19 12 1 2 | 19 250 | (-) 55546 | -0.005576 |
|
||
| 3 2 1 2 | 21 12 1 2 | 21 250 | (-) 55548 | 0.006018 |
|
||
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | 0.010023 |
|
||
| 3 2 1 2 | 13 13 3 2 | 59 251 | (-) 55809 | -0.005428 |
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.013145 |
|
||
| 3 2 1 2 | 12 13 5 2 | 104 251 | (-) 55854 | 0.005139 |
|
||
| 3 2 1 2 | 13 13 5 2 | 105 251 | (-) 55855 | -0.005678 |
|
||
| 3 2 1 2 | 16 13 5 2 | 108 251 | (-) 55858 | -0.003845 |
|
||
| 3 2 1 2 | 8 14 2 2 | 31 252 | (-) 56004 | 0.009142 |
|
||
| 3 2 1 2 | 11 14 2 2 | 34 252 | (-) 56007 | 0.009195 |
|
||
| 3 2 1 2 | 12 14 2 2 | 35 252 | (-) 56008 | -0.005768 |
|
||
| 3 2 1 2 | 16 14 2 2 | 39 252 | (-) 56012 | -0.005745 |
|
||
| 3 2 1 2 | 17 14 2 2 | 40 252 | (-) 56013 | -0.004170 |
|
||
| 3 2 1 2 | 5 14 4 2 | 74 252 | (+) 56047 | 0.008355 |
|
||
| 3 2 1 2 | 6 14 4 2 | 75 252 | (+) 56048 | -0.008361 |
|
||
| 3 2 1 2 | 6 14 4 2 | 75 252 | (-) 56048 | 0.006210 |
|
||
| 3 2 1 2 | 9 14 4 2 | 78 252 | (-) 56051 | -0.004702 |
|
||
| 3 2 1 2 | 10 14 4 2 | 79 252 | (-) 56052 | 0.007634 |
|
||
| 3 2 1 2 | 11 14 4 2 | 80 252 | (-) 56053 | -0.004370 |
|
||
| 3 2 1 2 | 16 14 4 2 | 85 252 | (-) 56058 | -0.004448 |
|
||
| 3 2 1 2 | 17 14 4 2 | 86 252 | (-) 56059 | 0.005873 |
|
||
| 3 2 1 2 | 20 17 1 2 | 20 255 | (-) 56662 | 0.004899 |
|
||
| 3 2 1 2 | 21 17 1 2 | 21 255 | (-) 56663 | 0.008416 |
|
||
| 3 2 1 2 | 14 18 3 2 | 60 256 | (+) 56925 | 0.004169 |
|
||
| 3 2 1 2 | 16 18 3 2 | 62 256 | (+) 56927 | -0.004377 |
|
||
| 3 2 1 2 | 11 18 5 2 | 103 256 | (-) 56968 | 0.005002 |
|
||
| 3 2 1 2 | 14 18 5 2 | 106 256 | (-) 56971 | 0.004900 |
|
||
| 3 2 1 2 | 3 21 3 2 | 49 259 | (+) 57583 | 0.004789 |
|
||
| 3 2 1 2 | 3 21 3 2 | 49 259 | (-) 57583 | -0.004388 |
|
||
| 3 2 1 2 | 4 21 3 2 | 50 259 | (+) 57584 | 0.005987 |
|
||
| 3 2 1 2 | 4 21 3 2 | 50 259 | (-) 57584 | -0.003982 |
|
||
| 3 2 1 2 | 5 21 3 2 | 51 259 | (-) 57585 | -0.005515 |
|
||
| 3 2 1 2 | 23 21 5 2 | 115 259 | (-) 57649 | 0.007103 |
|
||
| 4 2 2 2 | 5 11 2 2 | 131 249 | (-) 55435 | 0.006934 |
|
||
| 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | 0.005375 |
|
||
| 4 2 2 2 | 7 17 2 2 | 133 255 | (-) 56775 | -0.004074 |
|
||
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.012180 |
|
||
| 1 2 3 2 | 16 11 2 2 | 196 249 | (-) 55500 | -0.006677 |
|
||
| 1 2 3 2 | 18 11 2 2 | 198 249 | (-) 55502 | 0.006087 |
|
||
| 1 2 3 2 | 33 12 1 2 | 170 250 | (-) 55697 | 0.006740 |
|
||
| 1 2 3 2 | 36 12 1 2 | 173 250 | (-) 55700 | 0.005967 |
|
||
| 1 2 3 2 | 35 12 2 2 | 215 250 | (-) 55742 | -0.007735 |
|
||
| 1 2 3 2 | 36 12 2 2 | 216 250 | (-) 55743 | -0.004005 |
|
||
| 1 2 3 2 | 39 12 2 2 | 219 250 | (-) 55746 | -0.006608 |
|
||
| 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | 0.014280 |
|
||
| 1 2 3 2 | 5 14 1 2 | 142 252 | (-) 56115 | 0.003793 |
|
||
| 1 2 3 2 | 6 14 1 2 | 143 252 | (-) 56116 | -0.007948 |
|
||
| 1 2 3 2 | 8 14 1 2 | 145 252 | (-) 56118 | 0.005573 |
|
||
| 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | 0.015068 |
|
||
| 1 2 3 2 | 8 14 2 2 | 188 252 | (-) 56161 | 0.008696 |
|
||
| 1 2 3 2 | 9 14 2 2 | 189 252 | (-) 56162 | -0.006558 |
|
||
| 1 2 3 2 | 11 14 2 2 | 191 252 | (-) 56164 | -0.005573 |
|
||
| 1 2 3 2 | 12 14 2 2 | 192 252 | (-) 56165 | -0.005357 |
|
||
| 1 2 3 2 | 21 15 1 2 | 158 253 | (+) 56354 | 0.005501 |
|
||
| 1 2 3 2 | 23 15 1 2 | 160 253 | (+) 56356 | -0.004828 |
|
||
| 1 2 3 2 | 26 15 1 2 | 163 253 | (-) 56359 | 0.003832 |
|
||
| 1 2 3 2 | 19 16 2 2 | 199 254 | (-) 56618 | -0.005370 |
|
||
| 1 2 3 2 | 20 16 2 2 | 200 254 | (+) 56619 | 0.004117 |
|
||
| 1 2 3 2 | 20 16 2 2 | 200 254 | (-) 56619 | 0.008797 |
|
||
| 1 2 3 2 | 21 16 2 2 | 201 254 | (+) 56620 | 0.005844 |
|
||
| 1 2 3 2 | 21 16 2 2 | 201 254 | (-) 56620 | 0.013389 |
|
||
| 1 2 3 2 | 23 16 2 2 | 203 254 | (-) 56622 | -0.006234 |
|
||
| 1 2 3 2 | 33 18 1 2 | 170 256 | (-) 57035 | -0.003919 |
|
||
| 1 2 3 2 | 36 18 2 2 | 216 256 | (-) 57081 | -0.004511 |
|
||
| 1 2 3 2 | 7 19 2 2 | 187 257 | (+) 57275 | 0.004199 |
|
||
| 1 2 3 2 | 24 21 1 2 | 161 259 | (-) 57695 | 0.006265 |
|
||
| 1 2 3 2 | 37 23 1 2 | 174 261 | (-) 58154 | 0.005273 |
|
||
| 1 2 3 2 | 38 23 1 2 | 175 261 | (-) 58155 | 0.007416 |
|
||
| 3 3 1 3 | 2 5 2 1 | 25 266 | (-) 59120 | 0.004053 |
|
||
| 4 2 1 1 | 1 6 3 3 | 23 52 | (-) 75981 | 0.005768 |
|
||
| 3 2 2 1 | 20 6 1 3 | 75 52 | (-) 76033 | 0.006234 |
|
||
| 3 2 2 1 | 21 7 2 3 | 99 53 | (-) 76204 | -0.004170 |
|
||
| 2 2 3 1 | 23 22 1 3 | 124 68 | (-) 78434 | 0.004702 |
|
||
| 4 1 1 2 | 1 13 1 1 | 1 128 | (-) 87131 | -0.005573 |
|
||
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | -0.008036 |
|
||
| 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | 0.006492 |
|
||
| 4 1 1 2 | 8 32 3 2 | 30 190 | (+) 96274 | 0.005552 |
|
||
| 4 1 1 2 | 10 32 3 2 | 32 190 | (+) 96276 | -0.005929 |
|
||
| 4 1 1 2 | 10 32 3 2 | 32 190 | (-) 96276 | 0.005110 |
|
||
| 4 1 1 2 | 11 32 3 2 | 33 190 | (+) 96277 | -0.004476 |
|
||
| 4 1 1 2 | 6 33 4 2 | 39 191 | (-) 96430 | 0.004770 |
|
||
| 4 1 1 2 | 2 35 4 2 | 35 193 | (+) 96720 | 0.004413 |
|
||
| 4 1 1 2 | 4 35 4 2 | 37 193 | (-) 96722 | -0.005307 |
|
||
| 4 1 1 2 | 3 41 5 2 | 47 199 | (-) 97614 | 0.003861 |
|
||
| 3 1 2 2 | 4 32 2 2 | 82 190 | (-) 96326 | -0.004709 |
|
||
| 3 1 2 2 | 9 35 2 2 | 87 193 | (-) 96772 | 0.003949 |
|
||
| 2 1 3 2 | 13 5 1 1 | 114 120 | (+) 86068 | -0.005929 |
|
||
| 2 1 3 2 | 9 31 1 2 | 110 189 | (-) 96207 | 0.003913 |
|
||
| 2 1 3 2 | 3 33 1 2 | 104 191 | (+) 96495 | -0.005223 |
|
||
| 2 1 3 2 | 7 33 1 2 | 108 191 | (-) 96499 | 0.004720 |
|
||
| 2 1 3 2 | 8 33 1 2 | 109 191 | (+) 96500 | -0.004782 |
|
||
| 2 1 3 2 | 10 33 1 2 | 111 191 | (+) 96502 | 0.006146 |
|
||
| 2 1 3 2 | 14 34 1 2 | 115 192 | (-) 96653 | -0.004761 |
|
||
| 2 1 3 2 | 8 36 1 2 | 109 194 | (+) 96941 | 0.004752 |
|
||
| 2 1 3 2 | 10 36 1 2 | 111 194 | (+) 96943 | -0.003917 |
|
||
| 2 1 3 2 | 12 36 1 2 | 113 194 | (-) 96945 | -0.004101 |
|
||
| 2 1 3 2 | 15 39 1 2 | 116 197 | (-) 97389 | -0.005573 |
|
||
| 2 1 3 2 | 1 40 2 2 | 125 198 | (-) 97545 | 0.004907 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9573
|
||
|
||
|
||
Printed all single excitations greater than 0.199129
|
||
|
||
|
||
Printed all double excitations greater than 0.003729
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9942 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9064 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2242 % / 0.8694 %
|
||
|
||
||T1||/||T2|| : 9.5101
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 182 | | 0.804475 |
|
||
| 1 3 | 3 2 | 183 | | -0.556498 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | 0.024939 |
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.030665 |
|
||
| 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | 0.021003 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9792
|
||
|
||
|
||
Printed all single excitations greater than 0.198903
|
||
|
||
|
||
Printed all double excitations greater than 0.020915
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 95005
|
||
Converging for 3 roots.
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5180162853 14.0959401659
|
||
2 0.5216740008 14.1954716694
|
||
3 0.5589960531 15.2110563740
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -459.891484152430962
|
||
@@ 4 2 -459.887826436866135
|
||
@@ 4 3 -459.850504384569604
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0959 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1303 %
|
||
|
||
Double Excitation Contribution : 3.8697 %
|
||
|
||
||T1||/||T2|| : 4.9841
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.689916 |
|
||
| 3 2 | 1 2 | 79 | | 0.689916 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.058249 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.048783 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.048783 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.058249 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9816
|
||
|
||
Printed all single excitations greater than 0.196092
|
||
|
||
Printed all double excitations greater than 0.039343
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1955 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3288 %
|
||
|
||
Double Excitation Contribution : 3.6712 %
|
||
|
||
||T1||/||T2|| : 5.1224
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.690434 |
|
||
| 3 2 | 1 2 | 79 | | -0.690434 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.046048 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.046048 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.046048 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.046048 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9808
|
||
|
||
Printed all single excitations greater than 0.196294
|
||
|
||
Printed all double excitations greater than 0.038321
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2111 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3761 %
|
||
|
||
Double Excitation Contribution : 3.6239 %
|
||
|
||
||T1||/||T2|| : 5.1570
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 2 2 | 126 | | 0.688742 |
|
||
| 3 2 | 2 2 | 80 | | -0.688747 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 4 4 | 71 70 | 15458 | -0.007616 |
|
||
| 3 2 1 1 | 1 2 4 4 | 70 71 | 15680 | 0.007616 |
|
||
| 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | 0.009436 |
|
||
| 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | -0.010859 |
|
||
| 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | -0.009436 |
|
||
| 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | 0.010859 |
|
||
| 1 2 3 1 | 23 2 1 4 | 160 71 | 15770 | 0.010090 |
|
||
| 1 2 3 1 | 24 2 1 4 | 161 71 | 15771 | 0.011167 |
|
||
| 1 2 3 1 | 25 2 1 4 | 162 71 | 15772 | 0.015387 |
|
||
| 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | 0.031456 |
|
||
| 1 2 3 1 | 27 2 1 4 | 164 71 | 15774 | 0.008270 |
|
||
| 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | 0.015990 |
|
||
| 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | -0.031456 |
|
||
| 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | 0.015990 |
|
||
| 1 2 3 1 | 23 2 1 5 | 160 94 | 20899 | 0.010850 |
|
||
| 1 2 3 1 | 24 2 1 5 | 161 94 | 20900 | 0.008665 |
|
||
| 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | 0.018604 |
|
||
| 1 2 3 1 | 27 2 1 5 | 164 94 | 20903 | 0.008509 |
|
||
| 1 2 3 1 | 32 2 1 5 | 169 94 | 20908 | -0.019458 |
|
||
| 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | -0.018604 |
|
||
| 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | -0.019458 |
|
||
| 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | 0.031456 |
|
||
| 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | 0.018604 |
|
||
| 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | -0.015990 |
|
||
| 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | 0.019458 |
|
||
| 3 1 1 2 | 2 24 4 2 | 71 182 | 40434 | -0.010090 |
|
||
| 3 1 1 2 | 2 24 5 2 | 94 182 | 40457 | -0.010850 |
|
||
| 3 1 1 2 | 2 25 4 2 | 71 183 | 40657 | -0.011167 |
|
||
| 3 1 1 2 | 2 25 5 2 | 94 183 | 40680 | -0.008665 |
|
||
| 3 1 1 2 | 2 26 4 2 | 71 184 | 40880 | -0.015386 |
|
||
| 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | 0.031456 |
|
||
| 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | 0.018604 |
|
||
| 3 1 1 2 | 2 28 4 2 | 71 186 | 41326 | -0.008269 |
|
||
| 3 1 1 2 | 2 28 5 2 | 94 186 | 41349 | -0.008509 |
|
||
| 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | 0.015990 |
|
||
| 3 1 1 2 | 2 33 5 2 | 94 191 | 42464 | -0.019458 |
|
||
| 1 1 3 2 | 24 12 1 1 | 161 127 | 28259 | -0.010126 |
|
||
| 1 1 3 2 | 29 12 1 1 | 166 127 | 28264 | -0.015212 |
|
||
| 1 1 3 2 | 35 12 2 1 | 215 127 | 28313 | 0.007677 |
|
||
| 1 1 3 2 | 33 14 2 1 | 213 129 | 28757 | -0.007678 |
|
||
| 1 1 3 2 | 26 25 1 2 | 163 183 | 40749 | -0.010126 |
|
||
| 1 1 3 2 | 33 25 2 2 | 213 183 | 40799 | 0.010126 |
|
||
| 1 1 3 2 | 24 27 1 2 | 161 185 | 41193 | -0.010126 |
|
||
| 1 1 3 2 | 29 27 1 2 | 166 185 | 41198 | -0.015212 |
|
||
| 1 1 3 2 | 32 27 1 2 | 169 185 | 41201 | 0.007678 |
|
||
| 1 1 3 2 | 26 30 1 2 | 163 188 | 41864 | -0.015212 |
|
||
| 1 1 3 2 | 33 30 2 2 | 213 188 | 41914 | 0.015212 |
|
||
| 1 1 3 2 | 26 33 1 2 | 163 191 | 42533 | -0.007677 |
|
||
| 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | -0.012122 |
|
||
| 4 1 1 1 | 3 38 3 4 | 25 167 | 74156 | 0.009053 |
|
||
| 4 1 1 1 | 6 38 3 4 | 28 167 | 74159 | 0.013823 |
|
||
| 4 1 1 1 | 7 38 3 4 | 29 167 | 74160 | 0.010810 |
|
||
| 4 1 1 1 | 8 38 3 4 | 30 167 | 74161 | -0.007868 |
|
||
| 4 1 1 1 | 1 38 4 4 | 34 167 | 74165 | -0.012122 |
|
||
| 4 1 1 1 | 3 38 4 4 | 36 167 | 74167 | 0.008182 |
|
||
| 4 1 1 1 | 6 40 4 4 | 39 169 | 74464 | -0.011584 |
|
||
| 4 1 1 1 | 7 40 4 4 | 40 169 | 74465 | -0.013930 |
|
||
| 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | 0.017921 |
|
||
| 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | 0.010707 |
|
||
| 4 1 1 1 | 9 2 3 5 | 31 174 | 75191 | -0.008277 |
|
||
| 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | 0.018029 |
|
||
| 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | -0.013049 |
|
||
| 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | 0.019989 |
|
||
| 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | -0.011897 |
|
||
| 3 1 2 1 | 22 8 1 3 | 77 94 | 63477 | 0.013823 |
|
||
| 3 1 2 1 | 23 36 1 4 | 78 165 | 73915 | -0.009110 |
|
||
| 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | 0.031456 |
|
||
| 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | 0.014791 |
|
||
| 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.013900 |
|
||
| 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | -0.018029 |
|
||
| 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | -0.012267 |
|
||
| 3 1 2 1 | 9 1 1 5 | 64 173 | 75077 | 0.008253 |
|
||
| 3 1 2 1 | 13 5 2 5 | 91 177 | 75692 | 0.008981 |
|
||
| 3 1 2 1 | 14 5 2 5 | 92 177 | 75693 | 0.008184 |
|
||
| 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | -0.019989 |
|
||
| 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | 0.011897 |
|
||
| 2 1 3 1 | 22 8 1 3 | 123 94 | 63523 | -0.013823 |
|
||
| 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | 0.012122 |
|
||
| 2 1 3 1 | 4 37 2 4 | 128 166 | 74112 | 0.010548 |
|
||
| 2 1 3 1 | 5 37 2 4 | 129 166 | 74113 | 0.009595 |
|
||
| 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | 0.017306 |
|
||
| 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | 0.019989 |
|
||
| 2 1 3 1 | 12 37 2 4 | 136 166 | 74120 | -0.009394 |
|
||
| 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | 0.011897 |
|
||
| 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | 0.015717 |
|
||
| 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.009949 |
|
||
| 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | 0.018029 |
|
||
| 2 1 3 1 | 3 40 1 4 | 104 169 | 74529 | 0.009533 |
|
||
| 2 1 3 1 | 5 1 2 5 | 129 173 | 75142 | 0.007661 |
|
||
| 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | -0.018029 |
|
||
| 2 2 3 2 | 10 23 2 2 | 134 261 | 88083 | 0.009110 |
|
||
| 4 3 1 3 | 2 2 4 1 | 35 263 | 88278 | -0.009053 |
|
||
| 4 3 1 3 | 5 2 4 1 | 38 263 | 88281 | 0.013823 |
|
||
| 4 3 1 3 | 6 2 4 1 | 39 263 | 88282 | -0.010810 |
|
||
| 4 3 1 3 | 7 2 4 1 | 40 263 | 88283 | 0.007868 |
|
||
| 4 3 1 3 | 11 2 4 1 | 44 263 | 88287 | -0.012122 |
|
||
| 4 3 1 3 | 2 2 5 1 | 46 263 | 88289 | -0.008182 |
|
||
| 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | -0.014791 |
|
||
| 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.013900 |
|
||
| 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | 0.018029 |
|
||
| 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | 0.012267 |
|
||
| 4 3 1 3 | 5 4 5 1 | 49 265 | 88586 | 0.011584 |
|
||
| 4 3 1 3 | 6 4 5 1 | 50 265 | 88587 | 0.013930 |
|
||
| 4 3 1 3 | 2 5 2 1 | 13 266 | 88697 | -0.009533 |
|
||
| 4 3 1 3 | 5 9 4 1 | 38 270 | 89310 | -0.007661 |
|
||
| 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | -0.018029 |
|
||
| 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | 0.018029 |
|
||
| 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | 0.013049 |
|
||
| 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | -0.015717 |
|
||
| 3 3 2 3 | 19 8 1 1 | 74 269 | 89199 | -0.008253 |
|
||
| 3 3 2 3 | 23 12 2 1 | 101 273 | 89814 | -0.008981 |
|
||
| 2 3 3 3 | 14 1 2 1 | 138 262 | 88234 | -0.010548 |
|
||
| 2 3 3 3 | 15 1 2 1 | 139 262 | 88235 | -0.009595 |
|
||
| 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | -0.017305 |
|
||
| 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | 0.019989 |
|
||
| 2 3 3 3 | 22 1 2 1 | 146 262 | 88242 | 0.009394 |
|
||
| 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | 0.011897 |
|
||
| 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.009949 |
|
||
| 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | -0.018029 |
|
||
| 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | -0.031456 |
|
||
| 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | -0.017921 |
|
||
| 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | -0.010707 |
|
||
| 2 3 3 3 | 18 8 2 1 | 142 269 | 89267 | 0.008277 |
|
||
| 2 3 3 3 | 1 12 1 1 | 102 273 | 89815 | -0.008184 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9874
|
||
|
||
Printed all single excitations greater than 0.196343
|
||
|
||
Printed all double excitations greater than 0.007615
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 189863
|
||
Converging for 3 roots.
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5068517646 13.7921381043
|
||
2 0.5222293319 14.2105829948
|
||
3 0.5344890820 14.5441877664
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -459.902648673103329
|
||
@@ 4 2 -459.887271105861203
|
||
@@ 4 3 -459.875011355711138
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7921 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0426 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1794 % / 0.7780 %
|
||
|
||
||T1||/||T2|| : 10.1712
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.698613 |
|
||
| 3 2 | 1 2 | 79 | | 0.698613 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.021935 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.021935 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9885
|
||
|
||
|
||
Printed all single excitations greater than 0.199040
|
||
|
||
|
||
Printed all double excitations greater than 0.019569
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2106 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8624 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1903 % / 0.9474 %
|
||
|
||
||T1||/||T2|| : 9.3221
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | -0.699496 |
|
||
| 3 2 | 1 2 | 79 | | 0.699496 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.028046 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.028046 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9900
|
||
|
||
|
||
Printed all single excitations greater than 0.198859
|
||
|
||
|
||
Printed all double excitations greater than 0.021332
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5442 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1920 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1353 % / 0.6727 %
|
||
|
||
||T1||/||T2|| : 11.0796
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 2 2 | 126 | | 0.694563 |
|
||
| 3 2 | 2 2 | 80 | | 0.694563 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 4 4 | 71 70 | (-) 15458 | -0.003757 |
|
||
| 3 2 1 1 | 1 2 4 4 | 70 71 | (-) 15680 | 0.003757 |
|
||
| 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | 0.005208 |
|
||
| 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | -0.005552 |
|
||
| 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | -0.005208 |
|
||
| 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | 0.005552 |
|
||
| 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | 0.004320 |
|
||
| 1 2 3 1 | 24 2 1 4 | 161 71 | (-) 15771 | 0.004803 |
|
||
| 1 2 3 1 | 25 2 1 4 | 162 71 | (-) 15772 | 0.003928 |
|
||
| 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | 0.007854 |
|
||
| 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | 0.005325 |
|
||
| 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | 0.004642 |
|
||
| 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | -0.015830 |
|
||
| 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | 0.008117 |
|
||
| 1 2 3 1 | 26 2 1 5 | 163 94 | (-) 20902 | 0.005014 |
|
||
| 1 2 3 1 | 29 2 1 5 | 166 94 | (-) 20905 | -0.005057 |
|
||
| 1 2 3 1 | 33 2 2 5 | 213 94 | (+) 20952 | 0.003895 |
|
||
| 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | -0.008739 |
|
||
| 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | -0.009309 |
|
||
| 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | 0.004642 |
|
||
| 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | 0.015830 |
|
||
| 3 1 1 2 | 2 12 5 1 | 94 127 | (+) 28192 | 0.003895 |
|
||
| 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | 0.008739 |
|
||
| 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | -0.008117 |
|
||
| 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | 0.009309 |
|
||
| 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | -0.004320 |
|
||
| 3 1 1 2 | 2 25 4 2 | 71 183 | (-) 40657 | -0.004803 |
|
||
| 3 1 1 2 | 2 26 4 2 | 71 184 | (-) 40880 | -0.003928 |
|
||
| 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | 0.007854 |
|
||
| 3 1 1 2 | 2 27 5 2 | 94 185 | (-) 41126 | 0.005014 |
|
||
| 3 1 1 2 | 2 30 5 2 | 94 188 | (-) 41795 | 0.005057 |
|
||
| 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | 0.005325 |
|
||
| 1 1 3 2 | 32 12 1 1 | 169 127 | (-) 28267 | -0.005540 |
|
||
| 1 1 3 2 | 35 12 2 1 | 215 127 | (-) 28313 | 0.003668 |
|
||
| 1 1 3 2 | 26 14 1 1 | 163 129 | (-) 28707 | 0.005071 |
|
||
| 1 1 3 2 | 33 14 2 1 | 213 129 | (-) 28757 | -0.003668 |
|
||
| 1 1 3 2 | 26 24 1 2 | 163 182 | (-) 40526 | 0.003725 |
|
||
| 1 1 3 2 | 26 25 1 2 | 163 183 | (-) 40749 | 0.005289 |
|
||
| 1 1 3 2 | 23 27 1 2 | 160 185 | (+) 41192 | 0.004620 |
|
||
| 1 1 3 2 | 23 27 1 2 | 160 185 | (-) 41192 | 0.003725 |
|
||
| 1 1 3 2 | 24 27 1 2 | 161 185 | (-) 41193 | 0.005289 |
|
||
| 1 1 3 2 | 29 27 1 2 | 166 185 | (-) 41198 | 0.007848 |
|
||
| 1 1 3 2 | 32 27 1 2 | 169 185 | (-) 41201 | -0.004137 |
|
||
| 1 1 3 2 | 35 27 2 2 | 215 185 | (-) 41247 | 0.005071 |
|
||
| 1 1 3 2 | 26 30 1 2 | 163 188 | (+) 41864 | -0.006484 |
|
||
| 1 1 3 2 | 26 30 1 2 | 163 188 | (-) 41864 | 0.007848 |
|
||
| 1 1 3 2 | 24 33 1 2 | 161 191 | (+) 42531 | -0.005131 |
|
||
| 1 1 3 2 | 26 33 1 2 | 163 191 | (-) 42533 | 0.004137 |
|
||
| 1 1 3 2 | 33 33 2 2 | 213 191 | (-) 42583 | -0.005540 |
|
||
| 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | 0.004479 |
|
||
| 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | 0.006595 |
|
||
| 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | 0.004808 |
|
||
| 4 1 1 1 | 6 38 3 4 | 28 167 | (-) 74159 | 0.007143 |
|
||
| 4 1 1 1 | 7 38 3 4 | 29 167 | (-) 74160 | 0.005421 |
|
||
| 4 1 1 1 | 8 38 3 4 | 30 167 | (+) 74161 | 0.003687 |
|
||
| 4 1 1 1 | 8 38 3 4 | 30 167 | (-) 74161 | -0.004020 |
|
||
| 4 1 1 1 | 1 38 4 4 | 34 167 | (-) 74165 | -0.006187 |
|
||
| 4 1 1 1 | 3 38 4 4 | 36 167 | (-) 74167 | 0.004106 |
|
||
| 4 1 1 1 | 4 40 4 4 | 37 169 | (-) 74462 | -0.003842 |
|
||
| 4 1 1 1 | 6 40 4 4 | 39 169 | (+) 74464 | 0.003912 |
|
||
| 4 1 1 1 | 6 40 4 4 | 39 169 | (-) 74464 | -0.005790 |
|
||
| 4 1 1 1 | 7 40 4 4 | 40 169 | (+) 74465 | 0.003849 |
|
||
| 4 1 1 1 | 7 40 4 4 | 40 169 | (-) 74465 | -0.007029 |
|
||
| 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | 0.006542 |
|
||
| 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | 0.005499 |
|
||
| 4 1 1 1 | 9 2 3 5 | 31 174 | (-) 75191 | -0.004307 |
|
||
| 4 1 1 1 | 11 6 5 5 | 55 178 | (-) 75803 | -0.004646 |
|
||
| 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | 0.015431 |
|
||
| 3 1 2 1 | 14 38 2 4 | 92 167 | (-) 74223 | 0.005095 |
|
||
| 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.006447 |
|
||
| 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.005962 |
|
||
| 3 1 2 1 | 18 38 2 4 | 96 167 | (-) 74227 | -0.004165 |
|
||
| 3 1 2 1 | 9 1 1 5 | 64 173 | (+) 75077 | -0.003835 |
|
||
| 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | 0.004344 |
|
||
| 3 1 2 1 | 13 5 2 5 | 91 177 | (-) 75692 | 0.004743 |
|
||
| 3 1 2 1 | 14 5 2 5 | 92 177 | (-) 75693 | 0.004298 |
|
||
| 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | 0.005136 |
|
||
| 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | 0.005356 |
|
||
| 2 1 3 1 | 5 37 2 4 | 129 166 | (-) 74113 | 0.004864 |
|
||
| 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | 0.008774 |
|
||
| 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | 0.006089 |
|
||
| 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | 0.010357 |
|
||
| 2 1 3 1 | 12 37 2 4 | 136 166 | (-) 74120 | -0.004773 |
|
||
| 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | 0.005985 |
|
||
| 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | 0.008084 |
|
||
| 2 1 3 1 | 14 38 2 4 | 138 167 | (+) 74269 | 0.004439 |
|
||
| 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.005069 |
|
||
| 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.009209 |
|
||
| 2 1 3 1 | 3 40 1 4 | 104 169 | (-) 74529 | 0.004771 |
|
||
| 2 1 3 1 | 19 3 2 5 | 143 175 | (-) 75450 | -0.003820 |
|
||
| 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | 0.004479 |
|
||
| 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | 0.006595 |
|
||
| 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | 0.004808 |
|
||
| 4 3 1 3 | 5 2 4 1 | 38 263 | (-) 88281 | -0.007143 |
|
||
| 4 3 1 3 | 6 2 4 1 | 39 263 | (-) 88282 | 0.005421 |
|
||
| 4 3 1 3 | 7 2 4 1 | 40 263 | (+) 88283 | 0.003687 |
|
||
| 4 3 1 3 | 7 2 4 1 | 40 263 | (-) 88283 | -0.004020 |
|
||
| 4 3 1 3 | 11 2 4 1 | 44 263 | (-) 88287 | 0.006187 |
|
||
| 4 3 1 3 | 2 2 5 1 | 46 263 | (-) 88289 | 0.004106 |
|
||
| 4 3 1 3 | 1 3 1 1 | 1 264 | (-) 88391 | 0.005095 |
|
||
| 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.006447 |
|
||
| 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.005962 |
|
||
| 4 3 1 3 | 5 3 1 1 | 5 264 | (-) 88395 | -0.004165 |
|
||
| 4 3 1 3 | 3 4 5 1 | 47 265 | (-) 88584 | -0.003842 |
|
||
| 4 3 1 3 | 5 4 5 1 | 49 265 | (+) 88586 | 0.003912 |
|
||
| 4 3 1 3 | 5 4 5 1 | 49 265 | (-) 88586 | -0.005790 |
|
||
| 4 3 1 3 | 6 4 5 1 | 50 265 | (+) 88587 | 0.003849 |
|
||
| 4 3 1 3 | 6 4 5 1 | 50 265 | (-) 88587 | -0.007029 |
|
||
| 4 3 1 3 | 2 5 2 1 | 13 266 | (-) 88697 | 0.004771 |
|
||
| 4 3 1 3 | 8 11 5 1 | 52 272 | (-) 89618 | -0.003820 |
|
||
| 4 3 1 3 | 8 13 2 1 | 19 274 | (-) 89879 | -0.004646 |
|
||
| 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | -0.005136 |
|
||
| 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | 0.008084 |
|
||
| 3 3 2 3 | 19 8 1 1 | 74 269 | (+) 89199 | -0.003835 |
|
||
| 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | 0.004344 |
|
||
| 3 3 2 3 | 23 12 2 1 | 101 273 | (-) 89814 | 0.004743 |
|
||
| 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | 0.005356 |
|
||
| 2 3 3 3 | 15 1 2 1 | 139 262 | (-) 88235 | 0.004864 |
|
||
| 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | 0.008774 |
|
||
| 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | -0.006089 |
|
||
| 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | -0.010357 |
|
||
| 2 3 3 3 | 22 1 2 1 | 146 262 | (-) 88242 | -0.004773 |
|
||
| 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | -0.005985 |
|
||
| 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.005069 |
|
||
| 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.009209 |
|
||
| 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | 0.015431 |
|
||
| 2 3 3 3 | 13 4 1 1 | 114 265 | (+) 88651 | -0.004439 |
|
||
| 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | 0.006542 |
|
||
| 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | 0.005499 |
|
||
| 2 3 3 3 | 18 8 2 1 | 142 269 | (-) 89267 | -0.004307 |
|
||
| 2 3 3 3 | 1 12 1 1 | 102 273 | (-) 89815 | 0.004298 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9848
|
||
|
||
|
||
Printed all single excitations greater than 0.199190
|
||
|
||
|
||
Printed all double excitations greater than 0.003596
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 307
|
||
Number of t2 amplitudes : 108108
|
||
Total number of amplitudes in ccsd : 108415
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -460.4095004377149962
|
||
Iter. 1: Coupled cluster CC3 energy : -460.4197607324222190
|
||
Iter. 2: Coupled cluster CC3 energy : -460.4201264674338745
|
||
Iter. 3: Coupled cluster CC3 energy : -460.4202746490625486
|
||
Iter. 4: Coupled cluster CC3 energy : -460.4202775195557251
|
||
Iter. 5: Coupled cluster CC3 energy : -460.4202737833692254
|
||
Iter. 6: Coupled cluster CC3 energy : -460.4202741680581425
|
||
Iter. 7: Coupled cluster CC3 energy : -460.4202742401300270
|
||
Iter. 8: Coupled cluster CC3 energy : -460.4202742295101984
|
||
Iter. 9: Coupled cluster CC3 energy : -460.4202742309279870
|
||
|
||
CC3 energy converged to within 0.10D-07 is -460.420274230928
|
||
Final 2-norm of the CC vector function: 1.60925124D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -460.0382895696
|
||
|
||
Total RSTAR energy: -460.4095004377
|
||
|
||
Total CC3 energy: -460.4202742309
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating singlet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
E-intermediates calculated
|
||
Fock-intermediate calculated
|
||
Gamma-intermediate calculated
|
||
BF-intermediate calculated
|
||
C-intermediate calculated
|
||
D-intermediate calculated
|
||
|
||
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating triplet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
Triplet D and CD intermediate calculated
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
||
* *
|
||
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
|
||
+--------------------------+
|
||
! CC3 Excitation Energies !
|
||
+--------------------------+
|
||
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108415
|
||
Converging for 3 roots.
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.564146
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5157630760 14.0346272216
|
||
2 0.5290733776 14.3968189532
|
||
3 0.5616399561 15.2830006327
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -459.904511154954776
|
||
@@ 1 2 -459.891200853324165
|
||
@@ 1 3 -459.858634274844349
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0346 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1469 %
|
||
|
||
Double Excitation Contribution : 3.8531 %
|
||
|
||
||T1||/||T2|| : 4.9953
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | -0.689972 |
|
||
| 3 3 | 1 2 | 285 | | 0.689972 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.060389 |
|
||
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.060389 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9795
|
||
|
||
Printed all single excitations greater than 0.196109
|
||
|
||
Printed all double excitations greater than 0.039259
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3968 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0129 %
|
||
|
||
Double Excitation Contribution : 5.9871 %
|
||
|
||
||T1||/||T2|| : 3.9627
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 173 | | 0.910154 |
|
||
| 1 1 | 4 5 | 176 | | 0.195560 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | 0.056448 |
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.063146 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | -0.063146 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9369
|
||
|
||
Printed all single excitations greater than 0.193921
|
||
|
||
Printed all double excitations greater than 0.048937
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2830 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6748 %
|
||
|
||
Double Excitation Contribution : 5.3252 %
|
||
|
||
||T1||/||T2|| : 4.2165
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 5 | 174 | | -0.286098 |
|
||
| 2 2 | 1 2 | 239 | | 0.642777 |
|
||
| 3 3 | 1 2 | 285 | | 0.642777 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.057752 |
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | 40709 | -0.087913 |
|
||
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.057752 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9605
|
||
|
||
Printed all single excitations greater than 0.194602
|
||
|
||
Printed all double excitations greater than 0.046153
|
||
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= 0.561640
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.515764 14.034659
|
||
2 0.529074 14.396836
|
||
3 0.561640 15.283006
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -459.858634083620188
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0347 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1469 %
|
||
|
||
Double Excitation Contribution : 3.8531 %
|
||
|
||
||T1||/||T2|| : 4.9953
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | -0.689972 |
|
||
| 3 3 | 1 2 | 285 | | 0.689972 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.060389 |
|
||
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.060389 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9795
|
||
|
||
Printed all single excitations greater than 0.196109
|
||
|
||
Printed all double excitations greater than 0.039259
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3968 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0129 %
|
||
|
||
Double Excitation Contribution : 5.9871 %
|
||
|
||
||T1||/||T2|| : 3.9627
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 173 | | 0.910153 |
|
||
| 1 1 | 4 5 | 176 | | 0.195560 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | 0.056448 |
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.063146 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | -0.063146 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9369
|
||
|
||
Printed all single excitations greater than 0.193921
|
||
|
||
Printed all double excitations greater than 0.048937
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2830 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6748 %
|
||
|
||
Double Excitation Contribution : 5.3252 %
|
||
|
||
||T1||/||T2|| : 4.2165
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 5 | 174 | | -0.286099 |
|
||
| 2 2 | 1 2 | 239 | | 0.642775 |
|
||
| 3 3 | 1 2 | 285 | | 0.642775 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.057752 |
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | 40709 | -0.087913 |
|
||
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.057752 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9605
|
||
|
||
Printed all single excitations greater than 0.194602
|
||
|
||
Printed all double excitations greater than 0.046153
|
||
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= 0.529074
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.515807 14.035833
|
||
2 0.529115 14.397964
|
||
|
||
Converged root to diff. -0.000041 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -459.891158790015027
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0358 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1546 %
|
||
|
||
Double Excitation Contribution : 3.8454 %
|
||
|
||
||T1||/||T2|| : 5.0005
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | -0.690000 |
|
||
| 3 3 | 1 2 | 285 | | 0.690000 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.060297 |
|
||
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.060297 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9795
|
||
|
||
Printed all single excitations greater than 0.196117
|
||
|
||
Printed all double excitations greater than 0.039219
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3980 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0313 %
|
||
|
||
Double Excitation Contribution : 5.9687 %
|
||
|
||
||T1||/||T2|| : 3.9691
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 173 | | 0.910261 |
|
||
| 1 1 | 4 5 | 176 | | 0.195565 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | 0.056344 |
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.062938 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | -0.062938 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9370
|
||
|
||
Printed all single excitations greater than 0.193939
|
||
|
||
Printed all double excitations greater than 0.048862
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.515807
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.515823 14.036267
|
||
|
||
Converged root to diff. -0.000016 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -459.904450884185223
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0363 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1584 %
|
||
|
||
Double Excitation Contribution : 3.8416 %
|
||
|
||
||T1||/||T2|| : 5.0031
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | -0.690014 |
|
||
| 3 3 | 1 2 | 285 | | 0.690014 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.060249 |
|
||
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.060249 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9795
|
||
|
||
Printed all single excitations greater than 0.196121
|
||
|
||
Printed all double excitations greater than 0.039200
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 216523
|
||
Converging for 3 roots.
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.506852
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4850169384 13.1979822604
|
||
2 0.4941632148 13.4468651001
|
||
3 0.5051536412 13.7459298148
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -459.935257292482845
|
||
@@ 1 2 -459.926111016138861
|
||
@@ 1 3 -459.915120589764513
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1980 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1006 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3312 % / 0.5682 %
|
||
|
||
||T1||/||T2|| : 10.4971
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 173 | | 0.308824 |
|
||
| 2 2 | 1 2 | 239 | | 0.627255 |
|
||
| 3 3 | 1 2 | 285 | | 0.627255 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.035401 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9400
|
||
|
||
|
||
Printed all single excitations greater than 0.199099
|
||
|
||
|
||
Printed all double excitations greater than 0.018967
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.4469 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8607 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3054 % / 0.8338 %
|
||
|
||
||T1||/||T2|| : 9.3153
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 173 | | 0.450802 |
|
||
| 1 1 | 3 5 | 175 | | 0.293579 |
|
||
| 1 1 | 4 5 | 176 | | 0.244777 |
|
||
| 2 2 | 1 2 | 239 | | -0.275116 |
|
||
| 2 2 | 2 2 | 240 | | -0.465227 |
|
||
| 3 3 | 1 2 | 285 | | -0.275116 |
|
||
| 3 3 | 2 2 | 286 | | -0.465227 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | 0.006179 |
|
||
| 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | 0.006048 |
|
||
| 1 1 1 1 | 3 1 5 4 | 175 130 | (-) 15355 | 0.011152 |
|
||
| 1 1 1 1 | 4 1 5 4 | 176 130 | (+) 15530 | 0.007587 |
|
||
| 1 1 1 1 | 4 1 5 4 | 176 130 | (-) 15530 | 0.007518 |
|
||
| 1 1 1 1 | 9 1 5 4 | 181 130 | (+) 16420 | -0.005082 |
|
||
| 1 1 1 1 | 1 3 5 4 | 173 132 | (-) 15010 | -0.005379 |
|
||
| 1 1 1 1 | 3 3 5 4 | 175 132 | (-) 15357 | 0.004619 |
|
||
| 1 1 1 1 | 3 4 5 4 | 175 133 | (-) 15358 | 0.006262 |
|
||
| 1 1 1 1 | 1 6 5 4 | 173 135 | (-) 15013 | -0.005211 |
|
||
| 1 1 1 1 | 2 1 5 5 | 174 173 | (-) 15224 | -0.005344 |
|
||
| 1 1 1 1 | 3 1 5 5 | 175 173 | (-) 15398 | 0.008741 |
|
||
| 1 1 1 1 | 4 1 5 5 | 176 173 | (-) 15573 | 0.006888 |
|
||
| 1 1 1 1 | 7 1 5 5 | 179 173 | (-) 16104 | 0.005250 |
|
||
| 1 1 1 1 | 8 1 5 5 | 180 173 | (-) 16283 | -0.005723 |
|
||
| 1 1 1 1 | 6 4 5 5 | 178 176 | (-) 15929 | 0.005348 |
|
||
| 2 1 2 1 | 2 1 2 4 | 240 130 | (+) 28810 | -0.004753 |
|
||
| 2 1 2 1 | 2 1 2 4 | 240 130 | (-) 28810 | -0.013871 |
|
||
| 2 1 2 1 | 5 1 2 4 | 243 130 | (+) 29533 | 0.004436 |
|
||
| 2 1 2 1 | 2 2 2 4 | 240 131 | (-) 28811 | -0.007632 |
|
||
| 2 1 2 1 | 2 3 2 4 | 240 132 | (+) 28812 | -0.005239 |
|
||
| 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | -0.008537 |
|
||
| 2 1 2 1 | 5 3 2 4 | 243 132 | (-) 29535 | 0.004992 |
|
||
| 2 1 2 1 | 2 4 2 4 | 240 133 | (-) 28813 | -0.011456 |
|
||
| 2 1 2 1 | 2 9 2 4 | 240 138 | (-) 28818 | 0.004424 |
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | -0.013674 |
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | -0.011619 |
|
||
| 2 1 2 1 | 2 1 2 5 | 240 173 | (-) 28853 | -0.007828 |
|
||
| 2 1 2 1 | 4 1 2 5 | 242 173 | (+) 29334 | 0.006179 |
|
||
| 2 1 2 1 | 4 1 2 5 | 242 173 | (-) 29334 | 0.006051 |
|
||
| 2 1 2 1 | 1 2 2 5 | 239 174 | (-) 28615 | -0.007414 |
|
||
| 2 1 2 1 | 2 2 2 5 | 240 174 | (+) 28854 | 0.004376 |
|
||
| 2 1 2 1 | 3 2 2 5 | 241 174 | (+) 29094 | -0.004309 |
|
||
| 2 1 2 1 | 1 3 2 5 | 239 175 | (+) 28616 | -0.007899 |
|
||
| 2 1 2 1 | 2 3 2 5 | 240 175 | (+) 28855 | -0.006951 |
|
||
| 2 1 2 1 | 3 3 2 5 | 241 175 | (+) 29095 | -0.006574 |
|
||
| 2 1 2 1 | 3 3 2 5 | 241 175 | (-) 29095 | 0.005351 |
|
||
| 2 1 2 1 | 7 3 2 5 | 245 175 | (-) 30065 | -0.004378 |
|
||
| 2 1 2 1 | 3 4 2 5 | 241 176 | (+) 29096 | -0.004341 |
|
||
| 2 1 2 1 | 3 4 2 5 | 241 176 | (-) 29096 | 0.006388 |
|
||
| 2 1 2 1 | 2 6 2 5 | 240 178 | (+) 28858 | 0.007226 |
|
||
| 2 1 2 1 | 2 7 2 5 | 240 179 | (+) 28859 | -0.004697 |
|
||
| 3 1 3 1 | 2 1 2 4 | 286 130 | (+) 40885 | -0.004753 |
|
||
| 3 1 3 1 | 2 1 2 4 | 286 130 | (-) 40885 | -0.013871 |
|
||
| 3 1 3 1 | 5 1 2 4 | 289 130 | (+) 41746 | 0.004436 |
|
||
| 3 1 3 1 | 2 2 2 4 | 286 131 | (-) 40886 | -0.007632 |
|
||
| 3 1 3 1 | 2 3 2 4 | 286 132 | (+) 40887 | -0.005239 |
|
||
| 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | -0.008537 |
|
||
| 3 1 3 1 | 5 3 2 4 | 289 132 | (-) 41748 | 0.004992 |
|
||
| 3 1 3 1 | 2 4 2 4 | 286 133 | (-) 40888 | -0.011456 |
|
||
| 3 1 3 1 | 2 9 2 4 | 286 138 | (-) 40893 | 0.004424 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | -0.013674 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | -0.011619 |
|
||
| 3 1 3 1 | 2 1 2 5 | 286 173 | (-) 40928 | -0.007828 |
|
||
| 3 1 3 1 | 4 1 2 5 | 288 173 | (+) 41501 | 0.006179 |
|
||
| 3 1 3 1 | 4 1 2 5 | 288 173 | (-) 41501 | 0.006051 |
|
||
| 3 1 3 1 | 1 2 2 5 | 285 174 | (-) 40644 | -0.007414 |
|
||
| 3 1 3 1 | 2 2 2 5 | 286 174 | (+) 40929 | 0.004376 |
|
||
| 3 1 3 1 | 3 2 2 5 | 287 174 | (+) 41215 | -0.004309 |
|
||
| 3 1 3 1 | 1 3 2 5 | 285 175 | (+) 40645 | -0.007899 |
|
||
| 3 1 3 1 | 2 3 2 5 | 286 175 | (+) 40930 | -0.006951 |
|
||
| 3 1 3 1 | 3 3 2 5 | 287 175 | (+) 41216 | -0.006574 |
|
||
| 3 1 3 1 | 3 3 2 5 | 287 175 | (-) 41216 | 0.005351 |
|
||
| 3 1 3 1 | 7 3 2 5 | 291 175 | (-) 42370 | -0.004378 |
|
||
| 3 1 3 1 | 3 4 2 5 | 287 176 | (+) 41217 | -0.004341 |
|
||
| 3 1 3 1 | 3 4 2 5 | 287 176 | (-) 41217 | 0.006388 |
|
||
| 3 1 3 1 | 2 6 2 5 | 286 178 | (+) 40933 | 0.007226 |
|
||
| 3 1 3 1 | 2 7 2 5 | 286 179 | (+) 40934 | -0.004697 |
|
||
| 2 2 2 2 | 2 1 2 2 | 240 239 | (-) 28919 | -0.010383 |
|
||
| 2 2 2 2 | 4 1 2 2 | 242 239 | (-) 29400 | -0.005242 |
|
||
| 2 2 2 2 | 4 2 2 2 | 242 240 | (-) 29401 | -0.004592 |
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.015356 |
|
||
| 3 2 3 2 | 2 1 2 2 | 286 239 | (+) 40994 | 0.005618 |
|
||
| 3 2 3 2 | 2 1 2 2 | 286 239 | (-) 40994 | -0.006657 |
|
||
| 3 2 3 2 | 4 1 2 2 | 288 239 | (-) 41567 | -0.004324 |
|
||
| 3 2 3 2 | 1 2 2 2 | 285 240 | (+) 40710 | 0.005618 |
|
||
| 3 2 3 2 | 1 2 2 2 | 285 240 | (-) 40710 | 0.006657 |
|
||
| 3 2 3 2 | 2 2 2 2 | 286 240 | (+) 40995 | 0.005241 |
|
||
| 3 2 3 2 | 3 2 2 2 | 287 240 | (+) 41281 | 0.005849 |
|
||
| 3 2 3 2 | 2 3 2 2 | 286 241 | (+) 40996 | 0.005849 |
|
||
| 3 2 3 2 | 1 4 2 2 | 285 242 | (-) 40712 | 0.004324 |
|
||
| 3 3 3 3 | 2 1 2 2 | 286 285 | (-) 41040 | -0.010383 |
|
||
| 3 3 3 3 | 4 1 2 2 | 288 285 | (-) 41613 | -0.005242 |
|
||
| 3 3 3 3 | 4 2 2 2 | 288 286 | (-) 41614 | -0.004592 |
|
||
| 2 2 1 1 | 2 2 5 4 | 94 71 | (-) 51720 | 0.005083 |
|
||
| 2 2 1 1 | 3 2 5 5 | 95 94 | (-) 51837 | -0.004867 |
|
||
| 1 2 2 1 | 5 1 2 4 | 163 70 | (-) 60551 | 0.005052 |
|
||
| 1 2 2 1 | 1 2 2 4 | 159 71 | (-) 59910 | 0.004447 |
|
||
| 1 2 2 1 | 2 2 2 4 | 160 71 | (-) 60069 | 0.005564 |
|
||
| 1 2 2 1 | 3 2 2 4 | 161 71 | (-) 60229 | 0.005749 |
|
||
| 1 2 2 1 | 5 2 2 4 | 163 71 | (-) 60552 | 0.010992 |
|
||
| 1 2 2 1 | 10 2 2 4 | 168 71 | (-) 61377 | 0.005206 |
|
||
| 1 2 2 1 | 2 1 2 5 | 160 93 | (-) 60091 | 0.004447 |
|
||
| 1 2 2 1 | 3 1 2 5 | 161 93 | (-) 60251 | 0.004613 |
|
||
| 1 2 2 1 | 5 1 2 5 | 163 93 | (-) 60574 | 0.007564 |
|
||
| 1 2 2 1 | 1 2 2 5 | 159 94 | (-) 59933 | 0.008654 |
|
||
| 1 2 2 1 | 2 2 2 5 | 160 94 | (-) 60092 | 0.005444 |
|
||
| 1 2 2 1 | 5 2 2 5 | 163 94 | (-) 60575 | 0.004764 |
|
||
| 1 2 2 1 | 11 2 2 5 | 169 94 | (-) 61568 | -0.006025 |
|
||
| 4 2 3 1 | 1 1 2 4 | 213 70 | (-) 69926 | -0.005052 |
|
||
| 4 2 3 1 | 1 2 2 4 | 213 71 | (-) 69927 | -0.010992 |
|
||
| 4 2 3 1 | 2 2 2 4 | 214 71 | (-) 70140 | 0.005206 |
|
||
| 4 2 3 1 | 1 1 2 5 | 213 93 | (-) 69949 | -0.007564 |
|
||
| 4 2 3 1 | 1 2 2 5 | 213 94 | (-) 69950 | -0.004764 |
|
||
| 4 2 3 1 | 3 2 2 5 | 215 94 | (-) 70377 | -0.006025 |
|
||
| 1 1 2 2 | 5 1 2 2 | 163 159 | (-) 60640 | -0.011305 |
|
||
| 1 1 2 2 | 5 4 2 2 | 163 162 | (-) 60643 | -0.005437 |
|
||
| 4 1 3 2 | 1 1 2 2 | 213 159 | (-) 70015 | 0.011305 |
|
||
| 4 1 3 2 | 1 4 2 2 | 213 162 | (-) 70018 | 0.005437 |
|
||
| 4 1 3 2 | 3 5 2 2 | 215 163 | (+) 70446 | 0.008277 |
|
||
| 4 1 3 2 | 1 11 2 2 | 213 169 | (+) 70025 | -0.008277 |
|
||
| 3 3 1 1 | 2 2 5 4 | 94 71 | (-) 76696 | 0.005083 |
|
||
| 3 3 1 1 | 3 2 5 5 | 95 94 | (-) 76813 | -0.004867 |
|
||
| 4 3 2 1 | 1 1 2 4 | 127 70 | (-) 80325 | -0.005052 |
|
||
| 4 3 2 1 | 1 2 2 4 | 127 71 | (-) 80326 | -0.010992 |
|
||
| 4 3 2 1 | 2 2 2 4 | 128 71 | (-) 80453 | 0.005206 |
|
||
| 4 3 2 1 | 1 1 2 5 | 127 93 | (-) 80348 | -0.007564 |
|
||
| 4 3 2 1 | 1 2 2 5 | 127 94 | (-) 80349 | -0.004764 |
|
||
| 4 3 2 1 | 3 2 2 5 | 129 94 | (-) 80604 | -0.006025 |
|
||
| 1 3 3 1 | 5 1 2 4 | 185 70 | (-) 89344 | -0.005052 |
|
||
| 1 3 3 1 | 1 2 2 4 | 181 71 | (-) 88615 | 0.004447 |
|
||
| 1 3 3 1 | 2 2 2 4 | 182 71 | (-) 88796 | 0.005564 |
|
||
| 1 3 3 1 | 3 2 2 4 | 183 71 | (-) 88978 | 0.005749 |
|
||
| 1 3 3 1 | 5 2 2 4 | 185 71 | (-) 89345 | -0.010992 |
|
||
| 1 3 3 1 | 10 2 2 4 | 190 71 | (-) 90280 | -0.005206 |
|
||
| 1 3 3 1 | 2 1 2 5 | 182 93 | (-) 88818 | 0.004447 |
|
||
| 1 3 3 1 | 3 1 2 5 | 183 93 | (-) 89000 | 0.004613 |
|
||
| 1 3 3 1 | 5 1 2 5 | 185 93 | (-) 89367 | -0.007564 |
|
||
| 1 3 3 1 | 1 2 2 5 | 181 94 | (-) 88638 | 0.008654 |
|
||
| 1 3 3 1 | 2 2 2 5 | 182 94 | (-) 88819 | 0.005444 |
|
||
| 1 3 3 1 | 5 2 2 5 | 185 94 | (-) 89368 | -0.004764 |
|
||
| 1 3 3 1 | 11 2 2 5 | 191 94 | (-) 90493 | 0.006025 |
|
||
| 1 4 3 2 | 1 1 2 2 | 181 127 | (-) 88671 | -0.011305 |
|
||
| 1 4 3 2 | 4 1 2 2 | 184 127 | (-) 89217 | -0.005437 |
|
||
| 1 1 3 3 | 5 1 2 2 | 185 181 | (-) 89455 | 0.011305 |
|
||
| 1 1 3 3 | 5 4 2 2 | 185 184 | (-) 89458 | 0.005437 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9698
|
||
|
||
|
||
Printed all single excitations greater than 0.198857
|
||
|
||
|
||
Printed all double excitations greater than 0.004269
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7459 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8356 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2175 % / 0.9469 %
|
||
|
||
||T1||/||T2|| : 9.2132
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | 0.697929 |
|
||
| 3 3 | 1 2 | 285 | | -0.697929 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.047069 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9881
|
||
|
||
|
||
Printed all single excitations greater than 0.198832
|
||
|
||
|
||
Printed all double excitations greater than 0.021581
|
||
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= 0.505154
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.485016 13.197970
|
||
2 0.494163 13.446852
|
||
3 0.505153 13.745916
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -459.915121100377917
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1980 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1006 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3312 % / 0.5682 %
|
||
|
||
||T1||/||T2|| : 10.4971
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 173 | | 0.308827 |
|
||
| 2 2 | 1 2 | 239 | | 0.627254 |
|
||
| 3 3 | 1 2 | 285 | | 0.627254 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.035401 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9400
|
||
|
||
|
||
Printed all single excitations greater than 0.199099
|
||
|
||
|
||
Printed all double excitations greater than 0.018967
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.4469 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8607 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3054 % / 0.8338 %
|
||
|
||
||T1||/||T2|| : 9.3153
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 173 | | 0.450798 |
|
||
| 1 1 | 3 5 | 175 | | 0.293579 |
|
||
| 1 1 | 4 5 | 176 | | 0.244776 |
|
||
| 2 2 | 1 2 | 239 | | -0.275124 |
|
||
| 2 2 | 2 2 | 240 | | -0.465226 |
|
||
| 3 3 | 1 2 | 285 | | -0.275124 |
|
||
| 3 3 | 2 2 | 286 | | -0.465226 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | 0.006179 |
|
||
| 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | 0.006048 |
|
||
| 1 1 1 1 | 3 1 5 4 | 175 130 | (-) 15355 | 0.011152 |
|
||
| 1 1 1 1 | 4 1 5 4 | 176 130 | (+) 15530 | 0.007587 |
|
||
| 1 1 1 1 | 4 1 5 4 | 176 130 | (-) 15530 | 0.007518 |
|
||
| 1 1 1 1 | 9 1 5 4 | 181 130 | (+) 16420 | -0.005082 |
|
||
| 1 1 1 1 | 1 3 5 4 | 173 132 | (-) 15010 | -0.005379 |
|
||
| 1 1 1 1 | 3 3 5 4 | 175 132 | (-) 15357 | 0.004619 |
|
||
| 1 1 1 1 | 3 4 5 4 | 175 133 | (-) 15358 | 0.006262 |
|
||
| 1 1 1 1 | 1 6 5 4 | 173 135 | (-) 15013 | -0.005211 |
|
||
| 1 1 1 1 | 2 1 5 5 | 174 173 | (-) 15224 | -0.005344 |
|
||
| 1 1 1 1 | 3 1 5 5 | 175 173 | (-) 15398 | 0.008741 |
|
||
| 1 1 1 1 | 4 1 5 5 | 176 173 | (-) 15573 | 0.006888 |
|
||
| 1 1 1 1 | 7 1 5 5 | 179 173 | (-) 16104 | 0.005250 |
|
||
| 1 1 1 1 | 8 1 5 5 | 180 173 | (-) 16283 | -0.005723 |
|
||
| 1 1 1 1 | 6 4 5 5 | 178 176 | (-) 15929 | 0.005348 |
|
||
| 2 1 2 1 | 2 1 2 4 | 240 130 | (+) 28810 | -0.004753 |
|
||
| 2 1 2 1 | 2 1 2 4 | 240 130 | (-) 28810 | -0.013871 |
|
||
| 2 1 2 1 | 5 1 2 4 | 243 130 | (+) 29533 | 0.004436 |
|
||
| 2 1 2 1 | 2 2 2 4 | 240 131 | (-) 28811 | -0.007632 |
|
||
| 2 1 2 1 | 2 3 2 4 | 240 132 | (+) 28812 | -0.005239 |
|
||
| 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | -0.008537 |
|
||
| 2 1 2 1 | 5 3 2 4 | 243 132 | (-) 29535 | 0.004992 |
|
||
| 2 1 2 1 | 2 4 2 4 | 240 133 | (-) 28813 | -0.011456 |
|
||
| 2 1 2 1 | 2 9 2 4 | 240 138 | (-) 28818 | 0.004424 |
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | -0.013674 |
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | -0.011619 |
|
||
| 2 1 2 1 | 2 1 2 5 | 240 173 | (-) 28853 | -0.007828 |
|
||
| 2 1 2 1 | 4 1 2 5 | 242 173 | (+) 29334 | 0.006179 |
|
||
| 2 1 2 1 | 4 1 2 5 | 242 173 | (-) 29334 | 0.006051 |
|
||
| 2 1 2 1 | 1 2 2 5 | 239 174 | (-) 28615 | -0.007414 |
|
||
| 2 1 2 1 | 2 2 2 5 | 240 174 | (+) 28854 | 0.004376 |
|
||
| 2 1 2 1 | 3 2 2 5 | 241 174 | (+) 29094 | -0.004309 |
|
||
| 2 1 2 1 | 1 3 2 5 | 239 175 | (+) 28616 | -0.007899 |
|
||
| 2 1 2 1 | 2 3 2 5 | 240 175 | (+) 28855 | -0.006951 |
|
||
| 2 1 2 1 | 3 3 2 5 | 241 175 | (+) 29095 | -0.006573 |
|
||
| 2 1 2 1 | 3 3 2 5 | 241 175 | (-) 29095 | 0.005351 |
|
||
| 2 1 2 1 | 7 3 2 5 | 245 175 | (-) 30065 | -0.004378 |
|
||
| 2 1 2 1 | 3 4 2 5 | 241 176 | (+) 29096 | -0.004341 |
|
||
| 2 1 2 1 | 3 4 2 5 | 241 176 | (-) 29096 | 0.006388 |
|
||
| 2 1 2 1 | 2 6 2 5 | 240 178 | (+) 28858 | 0.007226 |
|
||
| 2 1 2 1 | 2 7 2 5 | 240 179 | (+) 28859 | -0.004697 |
|
||
| 3 1 3 1 | 2 1 2 4 | 286 130 | (+) 40885 | -0.004753 |
|
||
| 3 1 3 1 | 2 1 2 4 | 286 130 | (-) 40885 | -0.013871 |
|
||
| 3 1 3 1 | 5 1 2 4 | 289 130 | (+) 41746 | 0.004436 |
|
||
| 3 1 3 1 | 2 2 2 4 | 286 131 | (-) 40886 | -0.007632 |
|
||
| 3 1 3 1 | 2 3 2 4 | 286 132 | (+) 40887 | -0.005239 |
|
||
| 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | -0.008537 |
|
||
| 3 1 3 1 | 5 3 2 4 | 289 132 | (-) 41748 | 0.004992 |
|
||
| 3 1 3 1 | 2 4 2 4 | 286 133 | (-) 40888 | -0.011456 |
|
||
| 3 1 3 1 | 2 9 2 4 | 286 138 | (-) 40893 | 0.004424 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | -0.013674 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | -0.011619 |
|
||
| 3 1 3 1 | 2 1 2 5 | 286 173 | (-) 40928 | -0.007828 |
|
||
| 3 1 3 1 | 4 1 2 5 | 288 173 | (+) 41501 | 0.006179 |
|
||
| 3 1 3 1 | 4 1 2 5 | 288 173 | (-) 41501 | 0.006051 |
|
||
| 3 1 3 1 | 1 2 2 5 | 285 174 | (-) 40644 | -0.007414 |
|
||
| 3 1 3 1 | 2 2 2 5 | 286 174 | (+) 40929 | 0.004376 |
|
||
| 3 1 3 1 | 3 2 2 5 | 287 174 | (+) 41215 | -0.004309 |
|
||
| 3 1 3 1 | 1 3 2 5 | 285 175 | (+) 40645 | -0.007899 |
|
||
| 3 1 3 1 | 2 3 2 5 | 286 175 | (+) 40930 | -0.006951 |
|
||
| 3 1 3 1 | 3 3 2 5 | 287 175 | (+) 41216 | -0.006573 |
|
||
| 3 1 3 1 | 3 3 2 5 | 287 175 | (-) 41216 | 0.005351 |
|
||
| 3 1 3 1 | 7 3 2 5 | 291 175 | (-) 42370 | -0.004378 |
|
||
| 3 1 3 1 | 3 4 2 5 | 287 176 | (+) 41217 | -0.004341 |
|
||
| 3 1 3 1 | 3 4 2 5 | 287 176 | (-) 41217 | 0.006388 |
|
||
| 3 1 3 1 | 2 6 2 5 | 286 178 | (+) 40933 | 0.007226 |
|
||
| 3 1 3 1 | 2 7 2 5 | 286 179 | (+) 40934 | -0.004697 |
|
||
| 2 2 2 2 | 2 1 2 2 | 240 239 | (-) 28919 | -0.010383 |
|
||
| 2 2 2 2 | 4 1 2 2 | 242 239 | (-) 29400 | -0.005242 |
|
||
| 2 2 2 2 | 4 2 2 2 | 242 240 | (-) 29401 | -0.004592 |
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.015357 |
|
||
| 3 2 3 2 | 2 1 2 2 | 286 239 | (+) 40994 | 0.005618 |
|
||
| 3 2 3 2 | 2 1 2 2 | 286 239 | (-) 40994 | -0.006657 |
|
||
| 3 2 3 2 | 4 1 2 2 | 288 239 | (-) 41567 | -0.004325 |
|
||
| 3 2 3 2 | 1 2 2 2 | 285 240 | (+) 40710 | 0.005618 |
|
||
| 3 2 3 2 | 1 2 2 2 | 285 240 | (-) 40710 | 0.006657 |
|
||
| 3 2 3 2 | 2 2 2 2 | 286 240 | (+) 40995 | 0.005241 |
|
||
| 3 2 3 2 | 3 2 2 2 | 287 240 | (+) 41281 | 0.005849 |
|
||
| 3 2 3 2 | 2 3 2 2 | 286 241 | (+) 40996 | 0.005849 |
|
||
| 3 2 3 2 | 1 4 2 2 | 285 242 | (-) 40712 | 0.004325 |
|
||
| 3 3 3 3 | 2 1 2 2 | 286 285 | (-) 41040 | -0.010383 |
|
||
| 3 3 3 3 | 4 1 2 2 | 288 285 | (-) 41613 | -0.005242 |
|
||
| 3 3 3 3 | 4 2 2 2 | 288 286 | (-) 41614 | -0.004592 |
|
||
| 2 2 1 1 | 2 2 5 4 | 94 71 | (-) 51720 | 0.005083 |
|
||
| 2 2 1 1 | 3 2 5 5 | 95 94 | (-) 51837 | -0.004867 |
|
||
| 1 2 2 1 | 5 1 2 4 | 163 70 | (-) 60551 | 0.005052 |
|
||
| 1 2 2 1 | 1 2 2 4 | 159 71 | (-) 59910 | 0.004447 |
|
||
| 1 2 2 1 | 2 2 2 4 | 160 71 | (-) 60069 | 0.005564 |
|
||
| 1 2 2 1 | 3 2 2 4 | 161 71 | (-) 60229 | 0.005749 |
|
||
| 1 2 2 1 | 5 2 2 4 | 163 71 | (-) 60552 | 0.010992 |
|
||
| 1 2 2 1 | 10 2 2 4 | 168 71 | (-) 61377 | 0.005206 |
|
||
| 1 2 2 1 | 2 1 2 5 | 160 93 | (-) 60091 | 0.004447 |
|
||
| 1 2 2 1 | 3 1 2 5 | 161 93 | (-) 60251 | 0.004613 |
|
||
| 1 2 2 1 | 5 1 2 5 | 163 93 | (-) 60574 | 0.007564 |
|
||
| 1 2 2 1 | 1 2 2 5 | 159 94 | (-) 59933 | 0.008654 |
|
||
| 1 2 2 1 | 2 2 2 5 | 160 94 | (-) 60092 | 0.005444 |
|
||
| 1 2 2 1 | 5 2 2 5 | 163 94 | (-) 60575 | 0.004764 |
|
||
| 1 2 2 1 | 11 2 2 5 | 169 94 | (-) 61568 | -0.006025 |
|
||
| 4 2 3 1 | 1 1 2 4 | 213 70 | (-) 69926 | -0.005052 |
|
||
| 4 2 3 1 | 1 2 2 4 | 213 71 | (-) 69927 | -0.010992 |
|
||
| 4 2 3 1 | 2 2 2 4 | 214 71 | (-) 70140 | 0.005206 |
|
||
| 4 2 3 1 | 1 1 2 5 | 213 93 | (-) 69949 | -0.007564 |
|
||
| 4 2 3 1 | 1 2 2 5 | 213 94 | (-) 69950 | -0.004764 |
|
||
| 4 2 3 1 | 3 2 2 5 | 215 94 | (-) 70377 | -0.006025 |
|
||
| 1 1 2 2 | 5 1 2 2 | 163 159 | (-) 60640 | -0.011305 |
|
||
| 1 1 2 2 | 5 4 2 2 | 163 162 | (-) 60643 | -0.005437 |
|
||
| 4 1 3 2 | 1 1 2 2 | 213 159 | (-) 70015 | 0.011305 |
|
||
| 4 1 3 2 | 1 4 2 2 | 213 162 | (-) 70018 | 0.005437 |
|
||
| 4 1 3 2 | 3 5 2 2 | 215 163 | (+) 70446 | 0.008277 |
|
||
| 4 1 3 2 | 1 11 2 2 | 213 169 | (+) 70025 | -0.008277 |
|
||
| 3 3 1 1 | 2 2 5 4 | 94 71 | (-) 76696 | 0.005083 |
|
||
| 3 3 1 1 | 3 2 5 5 | 95 94 | (-) 76813 | -0.004867 |
|
||
| 4 3 2 1 | 1 1 2 4 | 127 70 | (-) 80325 | -0.005052 |
|
||
| 4 3 2 1 | 1 2 2 4 | 127 71 | (-) 80326 | -0.010992 |
|
||
| 4 3 2 1 | 2 2 2 4 | 128 71 | (-) 80453 | 0.005206 |
|
||
| 4 3 2 1 | 1 1 2 5 | 127 93 | (-) 80348 | -0.007564 |
|
||
| 4 3 2 1 | 1 2 2 5 | 127 94 | (-) 80349 | -0.004764 |
|
||
| 4 3 2 1 | 3 2 2 5 | 129 94 | (-) 80604 | -0.006025 |
|
||
| 1 3 3 1 | 5 1 2 4 | 185 70 | (-) 89344 | -0.005052 |
|
||
| 1 3 3 1 | 1 2 2 4 | 181 71 | (-) 88615 | 0.004447 |
|
||
| 1 3 3 1 | 2 2 2 4 | 182 71 | (-) 88796 | 0.005564 |
|
||
| 1 3 3 1 | 3 2 2 4 | 183 71 | (-) 88978 | 0.005749 |
|
||
| 1 3 3 1 | 5 2 2 4 | 185 71 | (-) 89345 | -0.010992 |
|
||
| 1 3 3 1 | 10 2 2 4 | 190 71 | (-) 90280 | -0.005206 |
|
||
| 1 3 3 1 | 2 1 2 5 | 182 93 | (-) 88818 | 0.004447 |
|
||
| 1 3 3 1 | 3 1 2 5 | 183 93 | (-) 89000 | 0.004613 |
|
||
| 1 3 3 1 | 5 1 2 5 | 185 93 | (-) 89367 | -0.007564 |
|
||
| 1 3 3 1 | 1 2 2 5 | 181 94 | (-) 88638 | 0.008654 |
|
||
| 1 3 3 1 | 2 2 2 5 | 182 94 | (-) 88819 | 0.005444 |
|
||
| 1 3 3 1 | 5 2 2 5 | 185 94 | (-) 89368 | -0.004764 |
|
||
| 1 3 3 1 | 11 2 2 5 | 191 94 | (-) 90493 | 0.006025 |
|
||
| 1 4 3 2 | 1 1 2 2 | 181 127 | (-) 88671 | -0.011305 |
|
||
| 1 4 3 2 | 4 1 2 2 | 184 127 | (-) 89217 | -0.005437 |
|
||
| 1 1 3 3 | 5 1 2 2 | 185 181 | (-) 89455 | 0.011305 |
|
||
| 1 1 3 3 | 5 4 2 2 | 185 184 | (-) 89458 | 0.005437 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9698
|
||
|
||
|
||
Printed all single excitations greater than 0.198857
|
||
|
||
|
||
Printed all double excitations greater than 0.004269
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7459 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8356 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2175 % / 0.9469 %
|
||
|
||
||T1||/||T2|| : 9.2132
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | 0.697929 |
|
||
| 3 3 | 1 2 | 285 | | -0.697929 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.047069 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9881
|
||
|
||
|
||
Printed all single excitations greater than 0.198832
|
||
|
||
|
||
Printed all double excitations greater than 0.021581
|
||
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= 0.494163
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.485013 13.197888
|
||
2 0.494160 13.446771
|
||
|
||
Converged root to diff. 0.000003 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -459.926114463118381
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1979 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1006 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3312 % / 0.5682 %
|
||
|
||
||T1||/||T2|| : 10.4970
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 173 | | 0.308844 |
|
||
| 2 2 | 1 2 | 239 | | 0.627243 |
|
||
| 3 3 | 1 2 | 285 | | 0.627243 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.035401 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9399
|
||
|
||
|
||
Printed all single excitations greater than 0.199099
|
||
|
||
|
||
Printed all double excitations greater than 0.018967
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.4468 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8607 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3054 % / 0.8338 %
|
||
|
||
||T1||/||T2|| : 9.3154
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 173 | | 0.450775 |
|
||
| 1 1 | 3 5 | 175 | | 0.293574 |
|
||
| 1 1 | 4 5 | 176 | | 0.244766 |
|
||
| 2 2 | 1 2 | 239 | | -0.275171 |
|
||
| 2 2 | 2 2 | 240 | | -0.465216 |
|
||
| 3 3 | 1 2 | 285 | | -0.275171 |
|
||
| 3 3 | 2 2 | 286 | | -0.465216 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | 0.006179 |
|
||
| 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | 0.006047 |
|
||
| 1 1 1 1 | 3 1 5 4 | 175 130 | (-) 15355 | 0.011151 |
|
||
| 1 1 1 1 | 4 1 5 4 | 176 130 | (+) 15530 | 0.007586 |
|
||
| 1 1 1 1 | 4 1 5 4 | 176 130 | (-) 15530 | 0.007518 |
|
||
| 1 1 1 1 | 9 1 5 4 | 181 130 | (+) 16420 | -0.005082 |
|
||
| 1 1 1 1 | 1 3 5 4 | 173 132 | (-) 15010 | -0.005379 |
|
||
| 1 1 1 1 | 3 3 5 4 | 175 132 | (-) 15357 | 0.004619 |
|
||
| 1 1 1 1 | 3 4 5 4 | 175 133 | (-) 15358 | 0.006262 |
|
||
| 1 1 1 1 | 1 6 5 4 | 173 135 | (-) 15013 | -0.005210 |
|
||
| 1 1 1 1 | 2 1 5 5 | 174 173 | (-) 15224 | -0.005343 |
|
||
| 1 1 1 1 | 3 1 5 5 | 175 173 | (-) 15398 | 0.008740 |
|
||
| 1 1 1 1 | 4 1 5 5 | 176 173 | (-) 15573 | 0.006888 |
|
||
| 1 1 1 1 | 7 1 5 5 | 179 173 | (-) 16104 | 0.005250 |
|
||
| 1 1 1 1 | 8 1 5 5 | 180 173 | (-) 16283 | -0.005723 |
|
||
| 1 1 1 1 | 6 4 5 5 | 178 176 | (-) 15929 | 0.005347 |
|
||
| 2 1 2 1 | 2 1 2 4 | 240 130 | (+) 28810 | -0.004753 |
|
||
| 2 1 2 1 | 2 1 2 4 | 240 130 | (-) 28810 | -0.013871 |
|
||
| 2 1 2 1 | 5 1 2 4 | 243 130 | (+) 29533 | 0.004436 |
|
||
| 2 1 2 1 | 2 2 2 4 | 240 131 | (-) 28811 | -0.007632 |
|
||
| 2 1 2 1 | 2 3 2 4 | 240 132 | (+) 28812 | -0.005239 |
|
||
| 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | -0.008536 |
|
||
| 2 1 2 1 | 5 3 2 4 | 243 132 | (-) 29535 | 0.004992 |
|
||
| 2 1 2 1 | 2 4 2 4 | 240 133 | (-) 28813 | -0.011456 |
|
||
| 2 1 2 1 | 2 9 2 4 | 240 138 | (-) 28818 | 0.004424 |
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | -0.013673 |
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | -0.011618 |
|
||
| 2 1 2 1 | 2 1 2 5 | 240 173 | (-) 28853 | -0.007827 |
|
||
| 2 1 2 1 | 4 1 2 5 | 242 173 | (+) 29334 | 0.006178 |
|
||
| 2 1 2 1 | 4 1 2 5 | 242 173 | (-) 29334 | 0.006050 |
|
||
| 2 1 2 1 | 1 2 2 5 | 239 174 | (-) 28615 | -0.007414 |
|
||
| 2 1 2 1 | 2 2 2 5 | 240 174 | (+) 28854 | 0.004375 |
|
||
| 2 1 2 1 | 3 2 2 5 | 241 174 | (+) 29094 | -0.004309 |
|
||
| 2 1 2 1 | 1 3 2 5 | 239 175 | (+) 28616 | -0.007900 |
|
||
| 2 1 2 1 | 2 3 2 5 | 240 175 | (+) 28855 | -0.006951 |
|
||
| 2 1 2 1 | 3 3 2 5 | 241 175 | (+) 29095 | -0.006573 |
|
||
| 2 1 2 1 | 3 3 2 5 | 241 175 | (-) 29095 | 0.005351 |
|
||
| 2 1 2 1 | 7 3 2 5 | 245 175 | (-) 30065 | -0.004378 |
|
||
| 2 1 2 1 | 3 4 2 5 | 241 176 | (+) 29096 | -0.004341 |
|
||
| 2 1 2 1 | 3 4 2 5 | 241 176 | (-) 29096 | 0.006388 |
|
||
| 2 1 2 1 | 2 6 2 5 | 240 178 | (+) 28858 | 0.007226 |
|
||
| 2 1 2 1 | 2 7 2 5 | 240 179 | (+) 28859 | -0.004697 |
|
||
| 3 1 3 1 | 2 1 2 4 | 286 130 | (+) 40885 | -0.004753 |
|
||
| 3 1 3 1 | 2 1 2 4 | 286 130 | (-) 40885 | -0.013871 |
|
||
| 3 1 3 1 | 5 1 2 4 | 289 130 | (+) 41746 | 0.004436 |
|
||
| 3 1 3 1 | 2 2 2 4 | 286 131 | (-) 40886 | -0.007632 |
|
||
| 3 1 3 1 | 2 3 2 4 | 286 132 | (+) 40887 | -0.005239 |
|
||
| 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | -0.008536 |
|
||
| 3 1 3 1 | 5 3 2 4 | 289 132 | (-) 41748 | 0.004992 |
|
||
| 3 1 3 1 | 2 4 2 4 | 286 133 | (-) 40888 | -0.011456 |
|
||
| 3 1 3 1 | 2 9 2 4 | 286 138 | (-) 40893 | 0.004424 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | -0.013673 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | -0.011618 |
|
||
| 3 1 3 1 | 2 1 2 5 | 286 173 | (-) 40928 | -0.007827 |
|
||
| 3 1 3 1 | 4 1 2 5 | 288 173 | (+) 41501 | 0.006178 |
|
||
| 3 1 3 1 | 4 1 2 5 | 288 173 | (-) 41501 | 0.006050 |
|
||
| 3 1 3 1 | 1 2 2 5 | 285 174 | (-) 40644 | -0.007414 |
|
||
| 3 1 3 1 | 2 2 2 5 | 286 174 | (+) 40929 | 0.004375 |
|
||
| 3 1 3 1 | 3 2 2 5 | 287 174 | (+) 41215 | -0.004309 |
|
||
| 3 1 3 1 | 1 3 2 5 | 285 175 | (+) 40645 | -0.007900 |
|
||
| 3 1 3 1 | 2 3 2 5 | 286 175 | (+) 40930 | -0.006951 |
|
||
| 3 1 3 1 | 3 3 2 5 | 287 175 | (+) 41216 | -0.006573 |
|
||
| 3 1 3 1 | 3 3 2 5 | 287 175 | (-) 41216 | 0.005351 |
|
||
| 3 1 3 1 | 7 3 2 5 | 291 175 | (-) 42370 | -0.004378 |
|
||
| 3 1 3 1 | 3 4 2 5 | 287 176 | (+) 41217 | -0.004341 |
|
||
| 3 1 3 1 | 3 4 2 5 | 287 176 | (-) 41217 | 0.006388 |
|
||
| 3 1 3 1 | 2 6 2 5 | 286 178 | (+) 40933 | 0.007226 |
|
||
| 3 1 3 1 | 2 7 2 5 | 286 179 | (+) 40934 | -0.004697 |
|
||
| 2 2 2 2 | 2 1 2 2 | 240 239 | (-) 28919 | -0.010383 |
|
||
| 2 2 2 2 | 4 1 2 2 | 242 239 | (-) 29400 | -0.005243 |
|
||
| 2 2 2 2 | 4 2 2 2 | 242 240 | (-) 29401 | -0.004592 |
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.015359 |
|
||
| 3 2 3 2 | 2 1 2 2 | 286 239 | (+) 40994 | 0.005618 |
|
||
| 3 2 3 2 | 2 1 2 2 | 286 239 | (-) 40994 | -0.006657 |
|
||
| 3 2 3 2 | 4 1 2 2 | 288 239 | (-) 41567 | -0.004325 |
|
||
| 3 2 3 2 | 1 2 2 2 | 285 240 | (+) 40710 | 0.005618 |
|
||
| 3 2 3 2 | 1 2 2 2 | 285 240 | (-) 40710 | 0.006657 |
|
||
| 3 2 3 2 | 2 2 2 2 | 286 240 | (+) 40995 | 0.005241 |
|
||
| 3 2 3 2 | 3 2 2 2 | 287 240 | (+) 41281 | 0.005849 |
|
||
| 3 2 3 2 | 2 3 2 2 | 286 241 | (+) 40996 | 0.005849 |
|
||
| 3 2 3 2 | 1 4 2 2 | 285 242 | (-) 40712 | 0.004325 |
|
||
| 3 3 3 3 | 2 1 2 2 | 286 285 | (-) 41040 | -0.010383 |
|
||
| 3 3 3 3 | 4 1 2 2 | 288 285 | (-) 41613 | -0.005243 |
|
||
| 3 3 3 3 | 4 2 2 2 | 288 286 | (-) 41614 | -0.004592 |
|
||
| 2 2 1 1 | 2 2 5 4 | 94 71 | (-) 51720 | 0.005083 |
|
||
| 2 2 1 1 | 3 2 5 5 | 95 94 | (-) 51837 | -0.004867 |
|
||
| 1 2 2 1 | 5 1 2 4 | 163 70 | (-) 60551 | 0.005053 |
|
||
| 1 2 2 1 | 1 2 2 4 | 159 71 | (-) 59910 | 0.004447 |
|
||
| 1 2 2 1 | 2 2 2 4 | 160 71 | (-) 60069 | 0.005564 |
|
||
| 1 2 2 1 | 3 2 2 4 | 161 71 | (-) 60229 | 0.005748 |
|
||
| 1 2 2 1 | 5 2 2 4 | 163 71 | (-) 60552 | 0.010992 |
|
||
| 1 2 2 1 | 10 2 2 4 | 168 71 | (-) 61377 | 0.005206 |
|
||
| 1 2 2 1 | 2 1 2 5 | 160 93 | (-) 60091 | 0.004447 |
|
||
| 1 2 2 1 | 3 1 2 5 | 161 93 | (-) 60251 | 0.004612 |
|
||
| 1 2 2 1 | 5 1 2 5 | 163 93 | (-) 60574 | 0.007564 |
|
||
| 1 2 2 1 | 1 2 2 5 | 159 94 | (-) 59933 | 0.008654 |
|
||
| 1 2 2 1 | 2 2 2 5 | 160 94 | (-) 60092 | 0.005444 |
|
||
| 1 2 2 1 | 5 2 2 5 | 163 94 | (-) 60575 | 0.004764 |
|
||
| 1 2 2 1 | 11 2 2 5 | 169 94 | (-) 61568 | -0.006025 |
|
||
| 4 2 3 1 | 1 1 2 4 | 213 70 | (-) 69926 | -0.005053 |
|
||
| 4 2 3 1 | 1 2 2 4 | 213 71 | (-) 69927 | -0.010992 |
|
||
| 4 2 3 1 | 2 2 2 4 | 214 71 | (-) 70140 | 0.005206 |
|
||
| 4 2 3 1 | 1 1 2 5 | 213 93 | (-) 69949 | -0.007564 |
|
||
| 4 2 3 1 | 1 2 2 5 | 213 94 | (-) 69950 | -0.004764 |
|
||
| 4 2 3 1 | 3 2 2 5 | 215 94 | (-) 70377 | -0.006025 |
|
||
| 1 1 2 2 | 5 1 2 2 | 163 159 | (-) 60640 | -0.011305 |
|
||
| 1 1 2 2 | 5 4 2 2 | 163 162 | (-) 60643 | -0.005437 |
|
||
| 4 1 3 2 | 1 1 2 2 | 213 159 | (-) 70015 | 0.011305 |
|
||
| 4 1 3 2 | 1 4 2 2 | 213 162 | (-) 70018 | 0.005437 |
|
||
| 4 1 3 2 | 3 5 2 2 | 215 163 | (+) 70446 | 0.008277 |
|
||
| 4 1 3 2 | 1 11 2 2 | 213 169 | (+) 70025 | -0.008277 |
|
||
| 3 3 1 1 | 2 2 5 4 | 94 71 | (-) 76696 | 0.005083 |
|
||
| 3 3 1 1 | 3 2 5 5 | 95 94 | (-) 76813 | -0.004867 |
|
||
| 4 3 2 1 | 1 1 2 4 | 127 70 | (-) 80325 | -0.005053 |
|
||
| 4 3 2 1 | 1 2 2 4 | 127 71 | (-) 80326 | -0.010992 |
|
||
| 4 3 2 1 | 2 2 2 4 | 128 71 | (-) 80453 | 0.005206 |
|
||
| 4 3 2 1 | 1 1 2 5 | 127 93 | (-) 80348 | -0.007564 |
|
||
| 4 3 2 1 | 1 2 2 5 | 127 94 | (-) 80349 | -0.004764 |
|
||
| 4 3 2 1 | 3 2 2 5 | 129 94 | (-) 80604 | -0.006025 |
|
||
| 1 3 3 1 | 5 1 2 4 | 185 70 | (-) 89344 | -0.005053 |
|
||
| 1 3 3 1 | 1 2 2 4 | 181 71 | (-) 88615 | 0.004447 |
|
||
| 1 3 3 1 | 2 2 2 4 | 182 71 | (-) 88796 | 0.005564 |
|
||
| 1 3 3 1 | 3 2 2 4 | 183 71 | (-) 88978 | 0.005748 |
|
||
| 1 3 3 1 | 5 2 2 4 | 185 71 | (-) 89345 | -0.010992 |
|
||
| 1 3 3 1 | 10 2 2 4 | 190 71 | (-) 90280 | -0.005206 |
|
||
| 1 3 3 1 | 2 1 2 5 | 182 93 | (-) 88818 | 0.004447 |
|
||
| 1 3 3 1 | 3 1 2 5 | 183 93 | (-) 89000 | 0.004612 |
|
||
| 1 3 3 1 | 5 1 2 5 | 185 93 | (-) 89367 | -0.007564 |
|
||
| 1 3 3 1 | 1 2 2 5 | 181 94 | (-) 88638 | 0.008654 |
|
||
| 1 3 3 1 | 2 2 2 5 | 182 94 | (-) 88819 | 0.005444 |
|
||
| 1 3 3 1 | 5 2 2 5 | 185 94 | (-) 89368 | -0.004764 |
|
||
| 1 3 3 1 | 11 2 2 5 | 191 94 | (-) 90493 | 0.006025 |
|
||
| 1 4 3 2 | 1 1 2 2 | 181 127 | (-) 88671 | -0.011305 |
|
||
| 1 4 3 2 | 4 1 2 2 | 184 127 | (-) 89217 | -0.005437 |
|
||
| 1 1 3 3 | 5 1 2 2 | 185 181 | (-) 89455 | 0.011305 |
|
||
| 1 1 3 3 | 5 4 2 2 | 185 184 | (-) 89458 | 0.005437 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9698
|
||
|
||
|
||
Printed all single excitations greater than 0.198857
|
||
|
||
|
||
Printed all double excitations greater than 0.004269
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.485013
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.485011 13.197822
|
||
|
||
Converged root to diff. 0.000002 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -459.935263179947412
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1978 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1006 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3312 % / 0.5682 %
|
||
|
||
||T1||/||T2|| : 10.4970
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 173 | | 0.308844 |
|
||
| 2 2 | 1 2 | 239 | | 0.627243 |
|
||
| 3 3 | 1 2 | 285 | | 0.627243 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.035401 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9399
|
||
|
||
|
||
Printed all single excitations greater than 0.199099
|
||
|
||
|
||
Printed all double excitations greater than 0.018967
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 101465
|
||
Converging for 3 roots.
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.485585
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3595115188 9.7828060653
|
||
2 0.4333470267 11.7919724402
|
||
3 0.4829308647 13.1412173050
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -460.060762712153291
|
||
@@ 2 2 -459.986927204210701
|
||
@@ 2 3 -459.937343366271193
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.7828 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3476 %
|
||
|
||
Double Excitation Contribution : 4.6524 %
|
||
|
||
||T1||/||T2|| : 4.5270
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.940881 |
|
||
| 1 2 | 4 2 | 162 | | 0.213517 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | -0.084348 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | -0.064891 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9707
|
||
|
||
Printed all single excitations greater than 0.195292
|
||
|
||
Printed all double excitations greater than 0.043139
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7920 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7218 %
|
||
|
||
Double Excitation Contribution : 4.2782 %
|
||
|
||
||T1||/||T2|| : 4.7302
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 160 | | 0.603023 |
|
||
| 1 2 | 3 2 | 161 | | 0.703939 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.053173 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | -0.044037 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9295
|
||
|
||
Printed all single excitations greater than 0.195675
|
||
|
||
Printed all double excitations greater than 0.041367
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1412 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2219 %
|
||
|
||
Double Excitation Contribution : 4.7781 %
|
||
|
||
||T1||/||T2|| : 4.4642
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 160 | | 0.740058 |
|
||
| 1 2 | 3 2 | 161 | | -0.617371 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | -0.055734 |
|
||
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.061141 |
|
||
| 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | -0.051618 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | -0.067859 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9711
|
||
|
||
Printed all single excitations greater than 0.195163
|
||
|
||
Printed all double excitations greater than 0.043718
|
||
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= 0.482931
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.359513 9.782834
|
||
2 0.433349 11.792037
|
||
3 0.482932 13.141259
|
||
|
||
Converged root to diff. -0.000002 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -459.937341821272867
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.7828 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3476 %
|
||
|
||
Double Excitation Contribution : 4.6524 %
|
||
|
||
||T1||/||T2|| : 4.5270
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.940882 |
|
||
| 1 2 | 4 2 | 162 | | 0.213515 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | -0.084348 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | -0.064891 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9707
|
||
|
||
Printed all single excitations greater than 0.195292
|
||
|
||
Printed all double excitations greater than 0.043139
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7920 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7218 %
|
||
|
||
Double Excitation Contribution : 4.2782 %
|
||
|
||
||T1||/||T2|| : 4.7302
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 160 | | 0.603029 |
|
||
| 1 2 | 3 2 | 161 | | 0.703936 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.053173 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | -0.044038 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9295
|
||
|
||
Printed all single excitations greater than 0.195675
|
||
|
||
Printed all double excitations greater than 0.041367
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1413 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2219 %
|
||
|
||
Double Excitation Contribution : 4.7781 %
|
||
|
||
||T1||/||T2|| : 4.4642
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 160 | | 0.740051 |
|
||
| 1 2 | 3 2 | 161 | | -0.617379 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | -0.055734 |
|
||
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.061142 |
|
||
| 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | -0.051618 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | -0.067858 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9711
|
||
|
||
Printed all single excitations greater than 0.195163
|
||
|
||
Printed all double excitations greater than 0.043718
|
||
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= 0.433349
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.359569 9.784373
|
||
2 0.433411 11.793715
|
||
|
||
Converged root to diff. -0.000062 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -459.986863162578118
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.7844 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3665 %
|
||
|
||
Double Excitation Contribution : 4.6335 %
|
||
|
||
||T1||/||T2|| : 4.5367
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.940999 |
|
||
| 1 2 | 4 2 | 162 | | 0.213471 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | -0.084059 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | -0.064591 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9707
|
||
|
||
Printed all single excitations greater than 0.195312
|
||
|
||
Printed all double excitations greater than 0.043051
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7937 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7326 %
|
||
|
||
Double Excitation Contribution : 4.2674 %
|
||
|
||
||T1||/||T2|| : 4.7364
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 160 | | 0.603089 |
|
||
| 1 2 | 3 2 | 161 | | 0.703972 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.053049 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | -0.043919 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9295
|
||
|
||
Printed all single excitations greater than 0.195686
|
||
|
||
Printed all double excitations greater than 0.041315
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.359569
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.359649 9.786556
|
||
|
||
Converged root to diff. -0.000080 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -460.060624900370044
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.7866 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3917 %
|
||
|
||
Double Excitation Contribution : 4.6083 %
|
||
|
||
||T1||/||T2|| : 4.5497
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.941145 |
|
||
| 1 2 | 4 2 | 162 | | 0.213443 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | -0.083677 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | -0.064191 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9708
|
||
|
||
Printed all single excitations greater than 0.195337
|
||
|
||
Printed all double excitations greater than 0.042934
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 202707
|
||
Converging for 3 roots.
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.477529
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3461635283 9.4195887681
|
||
2 0.4013461068 10.9211831126
|
||
3 0.4754363836 12.9372821022
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -460.074110702624409
|
||
@@ 2 2 -460.018928124153319
|
||
@@ 2 3 -459.944837847304484
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4196 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6875 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2902 % / 1.0222 %
|
||
|
||
||T1||/||T2|| : 8.6714
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.911779 |
|
||
| 1 2 | 2 2 | 160 | | 0.225290 |
|
||
| 1 2 | 4 2 | 162 | | 0.284482 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | 0.036413 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | -0.024576 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | 0.030784 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9828
|
||
|
||
|
||
Printed all single excitations greater than 0.198683
|
||
|
||
|
||
Printed all double excitations greater than 0.022913
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9212 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9769 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2022 % / 0.8209 %
|
||
|
||
||T1||/||T2|| : 9.8357
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | -0.289175 |
|
||
| 1 2 | 2 2 | 160 | | 0.505144 |
|
||
| 1 2 | 3 2 | 161 | | 0.755627 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.005480 |
|
||
| 2 1 1 1 | 23 1 1 4 | 23 130 | (-) 28790 | -0.004515 |
|
||
| 2 1 1 1 | 1 1 2 4 | 24 130 | (-) 28791 | -0.005124 |
|
||
| 2 1 1 1 | 2 1 2 4 | 25 130 | (-) 28792 | 0.004964 |
|
||
| 2 1 1 1 | 6 1 2 4 | 29 130 | (-) 28796 | -0.005023 |
|
||
| 2 1 1 1 | 20 2 2 4 | 43 131 | (-) 29033 | 0.004297 |
|
||
| 1 1 2 1 | 15 10 1 3 | 130 96 | (-) 21315 | -0.004220 |
|
||
| 1 1 2 1 | 23 43 1 3 | 138 129 | (-) 28682 | -0.007691 |
|
||
| 1 1 2 1 | 24 43 1 3 | 139 129 | (+) 28683 | -0.005269 |
|
||
| 1 1 2 1 | 24 43 1 3 | 139 129 | (-) 28683 | -0.011059 |
|
||
| 1 1 2 1 | 23 43 2 3 | 181 129 | (-) 28725 | -0.005482 |
|
||
| 1 1 2 1 | 24 43 2 3 | 182 129 | (-) 28726 | -0.008026 |
|
||
| 1 1 2 1 | 9 4 2 4 | 167 133 | (-) 29603 | 0.004558 |
|
||
| 1 1 2 1 | 10 4 2 4 | 168 133 | (-) 29604 | 0.006687 |
|
||
| 2 2 1 2 | 2 4 2 1 | 25 219 | (-) 48639 | -0.005673 |
|
||
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.004611 |
|
||
| 2 2 1 2 | 21 4 3 1 | 67 219 | (-) 48681 | 0.008309 |
|
||
| 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | 0.006291 |
|
||
| 2 2 1 2 | 14 5 5 1 | 106 220 | (-) 48943 | 0.007419 |
|
||
| 2 2 1 2 | 17 5 5 1 | 109 220 | (-) 48946 | 0.006559 |
|
||
| 2 2 1 2 | 18 5 5 1 | 110 220 | (-) 48947 | 0.004050 |
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | -0.008082 |
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | 0.012144 |
|
||
| 2 2 1 2 | 18 6 2 1 | 41 221 | (-) 49101 | -0.005957 |
|
||
| 2 2 1 2 | 10 7 1 1 | 10 222 | (+) 49293 | 0.009935 |
|
||
| 2 2 1 2 | 11 7 1 1 | 11 222 | (+) 49294 | -0.009855 |
|
||
| 2 2 1 2 | 11 7 1 1 | 11 222 | (-) 49294 | 0.007061 |
|
||
| 2 2 1 2 | 14 7 1 1 | 14 222 | (-) 49297 | 0.005281 |
|
||
| 2 2 1 2 | 15 7 1 1 | 15 222 | (-) 49298 | 0.008255 |
|
||
| 2 2 1 2 | 16 7 1 1 | 16 222 | (-) 49299 | -0.004708 |
|
||
| 2 2 1 2 | 21 7 1 1 | 21 222 | (-) 49304 | -0.004553 |
|
||
| 2 2 1 2 | 22 7 1 1 | 22 222 | (-) 49305 | 0.006073 |
|
||
| 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | 0.017069 |
|
||
| 2 2 1 2 | 9 7 4 1 | 78 222 | (-) 49361 | 0.009394 |
|
||
| 2 2 1 2 | 10 7 4 1 | 79 222 | (-) 49362 | -0.006951 |
|
||
| 2 2 1 2 | 12 7 4 1 | 81 222 | (-) 49364 | -0.005750 |
|
||
| 2 2 1 2 | 13 7 4 1 | 82 222 | (-) 49365 | -0.005518 |
|
||
| 2 2 1 2 | 2 8 5 1 | 94 223 | (+) 49600 | 0.006305 |
|
||
| 2 2 1 2 | 4 8 5 1 | 96 223 | (+) 49602 | -0.005461 |
|
||
| 2 2 1 2 | 7 8 5 1 | 99 223 | (-) 49605 | 0.004132 |
|
||
| 2 2 1 2 | 23 10 1 1 | 23 225 | (-) 49975 | 0.004328 |
|
||
| 2 2 1 2 | 21 10 3 1 | 67 225 | (+) 50019 | -0.006738 |
|
||
| 2 2 1 2 | 16 11 2 1 | 39 226 | (-) 50214 | 0.005500 |
|
||
| 2 2 1 2 | 19 11 2 1 | 42 226 | (-) 50217 | 0.005356 |
|
||
| 2 2 1 2 | 14 11 5 1 | 106 226 | (-) 50281 | -0.004884 |
|
||
| 2 2 1 2 | 5 14 3 1 | 51 229 | (-) 50895 | 0.006642 |
|
||
| 2 2 1 2 | 5 14 5 1 | 97 229 | (+) 50941 | -0.006679 |
|
||
| 2 2 1 2 | 5 14 5 1 | 97 229 | (-) 50941 | 0.007666 |
|
||
| 2 2 1 2 | 18 16 5 1 | 110 231 | (-) 51400 | -0.005491 |
|
||
| 2 2 1 2 | 19 16 5 1 | 111 231 | (-) 51401 | -0.007665 |
|
||
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.012911 |
|
||
| 1 2 2 2 | 17 4 1 1 | 132 219 | (-) 48746 | -0.006333 |
|
||
| 1 2 2 2 | 19 4 1 1 | 134 219 | (-) 48748 | 0.006270 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | 0.009824 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.014562 |
|
||
| 1 2 2 2 | 20 4 2 1 | 178 219 | (+) 48792 | 0.006222 |
|
||
| 1 2 2 2 | 20 4 2 1 | 178 219 | (-) 48792 | -0.007988 |
|
||
| 1 2 2 2 | 22 4 2 1 | 180 219 | (+) 48794 | -0.005129 |
|
||
| 1 2 2 2 | 22 4 2 1 | 180 219 | (-) 48794 | 0.006555 |
|
||
| 1 2 2 2 | 36 5 1 1 | 151 220 | (-) 48988 | -0.008899 |
|
||
| 1 2 2 2 | 37 5 1 1 | 152 220 | (-) 48989 | -0.004534 |
|
||
| 1 2 2 2 | 40 5 1 1 | 155 220 | (-) 48992 | -0.007208 |
|
||
| 1 2 2 2 | 32 6 2 1 | 190 221 | (-) 49250 | 0.010040 |
|
||
| 1 2 2 2 | 35 6 2 1 | 193 221 | (-) 49253 | 0.009914 |
|
||
| 1 2 2 2 | 36 6 2 1 | 194 221 | (-) 49254 | 0.006263 |
|
||
| 1 2 2 2 | 40 6 2 1 | 198 221 | (-) 49258 | -0.006011 |
|
||
| 1 2 2 2 | 41 6 2 1 | 199 221 | (-) 49259 | 0.004378 |
|
||
| 1 2 2 2 | 7 7 1 1 | 122 222 | (+) 49405 | -0.006713 |
|
||
| 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | 0.016715 |
|
||
| 1 2 2 2 | 9 7 1 1 | 124 222 | (+) 49407 | -0.004952 |
|
||
| 1 2 2 2 | 9 7 1 1 | 124 222 | (-) 49407 | 0.004140 |
|
||
| 1 2 2 2 | 10 7 1 1 | 125 222 | (+) 49408 | 0.004251 |
|
||
| 1 2 2 2 | 10 7 1 1 | 125 222 | (-) 49408 | -0.008563 |
|
||
| 1 2 2 2 | 12 7 1 1 | 127 222 | (-) 49410 | 0.005750 |
|
||
| 1 2 2 2 | 20 9 1 1 | 135 224 | (-) 49864 | 0.005627 |
|
||
| 1 2 2 2 | 21 9 1 1 | 136 224 | (+) 49865 | -0.004413 |
|
||
| 1 2 2 2 | 21 9 1 1 | 136 224 | (-) 49865 | -0.009532 |
|
||
| 1 2 2 2 | 22 9 1 1 | 137 224 | (+) 49866 | -0.006247 |
|
||
| 1 2 2 2 | 22 9 1 1 | 137 224 | (-) 49866 | -0.014346 |
|
||
| 1 2 2 2 | 24 9 1 1 | 139 224 | (-) 49868 | -0.006669 |
|
||
| 1 2 2 2 | 21 9 2 1 | 179 224 | (-) 49908 | -0.005491 |
|
||
| 1 2 2 2 | 22 9 2 1 | 180 224 | (-) 49909 | -0.009249 |
|
||
| 1 2 2 2 | 36 11 1 1 | 151 226 | (+) 50326 | 0.004933 |
|
||
| 1 2 2 2 | 37 11 1 1 | 152 226 | (+) 50327 | 0.005313 |
|
||
| 1 2 2 2 | 37 11 1 1 | 152 226 | (-) 50327 | -0.004298 |
|
||
| 1 2 2 2 | 8 12 1 1 | 123 227 | (+) 50521 | 0.004532 |
|
||
| 1 2 2 2 | 26 20 2 1 | 184 235 | (-) 52366 | 0.004266 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.015217 |
|
||
| 4 2 3 2 | 5 5 2 1 | 217 220 | (-) 49054 | 0.005736 |
|
||
| 4 2 3 2 | 6 5 2 1 | 218 220 | (-) 49055 | -0.006118 |
|
||
| 4 2 3 2 | 7 10 2 1 | 219 225 | (+) 50171 | 0.004413 |
|
||
| 4 2 3 2 | 9 10 2 1 | 221 225 | (+) 50173 | -0.004599 |
|
||
| 4 2 3 2 | 7 13 1 1 | 208 228 | (+) 50829 | 0.005232 |
|
||
| 4 2 3 2 | 7 13 1 1 | 208 228 | (-) 50829 | -0.004754 |
|
||
| 4 2 3 2 | 8 13 1 1 | 209 228 | (+) 50830 | 0.006517 |
|
||
| 4 2 3 2 | 8 13 1 1 | 209 228 | (-) 50830 | -0.004393 |
|
||
| 4 2 3 2 | 9 13 1 1 | 210 228 | (-) 50831 | -0.005910 |
|
||
| 2 3 1 3 | 6 9 5 2 | 98 293 | (-) 65214 | -0.005627 |
|
||
| 2 3 1 3 | 7 9 5 2 | 99 293 | (+) 65215 | 0.004413 |
|
||
| 2 3 1 3 | 7 9 5 2 | 99 293 | (-) 65215 | 0.009532 |
|
||
| 2 3 1 3 | 8 9 5 2 | 100 293 | (+) 65216 | 0.006247 |
|
||
| 2 3 1 3 | 8 9 5 2 | 100 293 | (-) 65216 | 0.014346 |
|
||
| 1 3 2 3 | 27 9 1 2 | 142 293 | (-) 65258 | 0.005491 |
|
||
| 1 3 2 3 | 28 9 1 2 | 143 293 | (-) 65259 | 0.009249 |
|
||
| 1 3 2 3 | 25 10 2 2 | 183 294 | (-) 65522 | -0.005491 |
|
||
| 1 3 2 3 | 26 10 2 2 | 184 294 | (-) 65523 | -0.007665 |
|
||
| 4 3 3 3 | 6 9 1 2 | 207 293 | (+) 65323 | 0.006738 |
|
||
| 4 3 3 3 | 6 9 1 2 | 207 293 | (-) 65323 | 0.004341 |
|
||
| 4 3 3 3 | 7 9 1 2 | 208 293 | (-) 65324 | 0.004666 |
|
||
| 4 3 3 3 | 8 9 1 2 | 209 293 | (-) 65325 | -0.005882 |
|
||
| 4 3 3 3 | 1 9 2 2 | 213 293 | (-) 65329 | 0.004053 |
|
||
| 4 3 1 1 | 11 6 4 3 | 44 52 | (-) 76002 | 0.004050 |
|
||
| 4 3 1 1 | 1 6 5 3 | 45 52 | (-) 76003 | 0.006263 |
|
||
| 2 3 3 1 | 12 5 2 3 | 136 51 | (-) 75947 | 0.006669 |
|
||
| 2 3 3 1 | 20 7 1 3 | 121 53 | (-) 76226 | -0.004378 |
|
||
| 2 3 3 1 | 22 22 2 3 | 146 68 | (-) 78456 | 0.005281 |
|
||
| 4 4 1 2 | 6 5 3 1 | 28 120 | (-) 85982 | -0.005245 |
|
||
| 4 4 1 2 | 4 7 2 1 | 15 122 | (-) 86263 | -0.005275 |
|
||
| 4 4 1 2 | 11 8 3 1 | 33 123 | (-) 86428 | 0.004186 |
|
||
| 4 4 1 2 | 9 10 2 1 | 20 125 | (-) 86709 | 0.004357 |
|
||
| 4 4 1 2 | 1 2 3 2 | 23 128 | (-) 87153 | -0.005750 |
|
||
| 4 4 1 2 | 10 3 1 2 | 10 129 | (-) 87287 | 0.005104 |
|
||
| 3 4 2 2 | 8 5 2 1 | 86 120 | (-) 86040 | -0.005730 |
|
||
| 3 4 2 2 | 16 6 1 1 | 71 121 | (-) 86172 | 0.005331 |
|
||
| 3 4 2 2 | 13 8 2 1 | 91 123 | (-) 86486 | 0.005740 |
|
||
| 3 4 2 2 | 23 3 2 2 | 101 129 | (-) 87378 | -0.004049 |
|
||
| 2 4 3 2 | 18 4 2 1 | 142 119 | (-) 85949 | 0.004355 |
|
||
| 2 4 3 2 | 23 7 2 1 | 147 122 | (-) 86395 | -0.005204 |
|
||
| 2 1 3 3 | 14 17 2 2 | 138 197 | (-) 97411 | -0.005750 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9572
|
||
|
||
|
||
Printed all single excitations greater than 0.198974
|
||
|
||
|
||
Printed all double excitations greater than 0.004046
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9373 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6454 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2877 % / 1.0668 %
|
||
|
||
||T1||/||T2|| : 8.5338
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 160 | | 0.802785 |
|
||
| 1 2 | 3 2 | 161 | | -0.556941 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | -0.025686 |
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | 0.029701 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.035325 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9785
|
||
|
||
|
||
Printed all single excitations greater than 0.198641
|
||
|
||
|
||
Printed all double excitations greater than 0.023277
|
||
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= 0.475436
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.346162 9.419544
|
||
2 0.401346 10.921179
|
||
3 0.475435 12.937246
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -459.944839163038353
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4195 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6875 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2902 % / 1.0222 %
|
||
|
||
||T1||/||T2|| : 8.6713
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.911784 |
|
||
| 1 2 | 2 2 | 160 | | 0.225281 |
|
||
| 1 2 | 4 2 | 162 | | 0.284479 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | 0.036413 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | -0.024576 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | 0.030784 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9828
|
||
|
||
|
||
Printed all single excitations greater than 0.198683
|
||
|
||
|
||
Printed all double excitations greater than 0.022913
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9212 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9769 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2022 % / 0.8209 %
|
||
|
||
||T1||/||T2|| : 9.8357
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | -0.289158 |
|
||
| 1 2 | 2 2 | 160 | | 0.505150 |
|
||
| 1 2 | 3 2 | 161 | | 0.755628 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.005480 |
|
||
| 2 1 1 1 | 23 1 1 4 | 23 130 | (-) 28790 | -0.004515 |
|
||
| 2 1 1 1 | 1 1 2 4 | 24 130 | (-) 28791 | -0.005124 |
|
||
| 2 1 1 1 | 2 1 2 4 | 25 130 | (-) 28792 | 0.004964 |
|
||
| 2 1 1 1 | 6 1 2 4 | 29 130 | (-) 28796 | -0.005023 |
|
||
| 2 1 1 1 | 20 2 2 4 | 43 131 | (-) 29033 | 0.004297 |
|
||
| 1 1 2 1 | 15 10 1 3 | 130 96 | (-) 21315 | -0.004220 |
|
||
| 1 1 2 1 | 23 43 1 3 | 138 129 | (-) 28682 | -0.007692 |
|
||
| 1 1 2 1 | 24 43 1 3 | 139 129 | (+) 28683 | -0.005269 |
|
||
| 1 1 2 1 | 24 43 1 3 | 139 129 | (-) 28683 | -0.011059 |
|
||
| 1 1 2 1 | 23 43 2 3 | 181 129 | (-) 28725 | -0.005482 |
|
||
| 1 1 2 1 | 24 43 2 3 | 182 129 | (-) 28726 | -0.008026 |
|
||
| 1 1 2 1 | 9 4 2 4 | 167 133 | (-) 29603 | 0.004558 |
|
||
| 1 1 2 1 | 10 4 2 4 | 168 133 | (-) 29604 | 0.006687 |
|
||
| 2 2 1 2 | 2 4 2 1 | 25 219 | (-) 48639 | -0.005672 |
|
||
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.004611 |
|
||
| 2 2 1 2 | 21 4 3 1 | 67 219 | (-) 48681 | 0.008309 |
|
||
| 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | 0.006291 |
|
||
| 2 2 1 2 | 14 5 5 1 | 106 220 | (-) 48943 | 0.007419 |
|
||
| 2 2 1 2 | 17 5 5 1 | 109 220 | (-) 48946 | 0.006559 |
|
||
| 2 2 1 2 | 18 5 5 1 | 110 220 | (-) 48947 | 0.004050 |
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | -0.008082 |
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | 0.012144 |
|
||
| 2 2 1 2 | 18 6 2 1 | 41 221 | (-) 49101 | -0.005957 |
|
||
| 2 2 1 2 | 10 7 1 1 | 10 222 | (+) 49293 | 0.009935 |
|
||
| 2 2 1 2 | 11 7 1 1 | 11 222 | (+) 49294 | -0.009855 |
|
||
| 2 2 1 2 | 11 7 1 1 | 11 222 | (-) 49294 | 0.007061 |
|
||
| 2 2 1 2 | 14 7 1 1 | 14 222 | (-) 49297 | 0.005281 |
|
||
| 2 2 1 2 | 15 7 1 1 | 15 222 | (-) 49298 | 0.008255 |
|
||
| 2 2 1 2 | 16 7 1 1 | 16 222 | (-) 49299 | -0.004708 |
|
||
| 2 2 1 2 | 21 7 1 1 | 21 222 | (-) 49304 | -0.004553 |
|
||
| 2 2 1 2 | 22 7 1 1 | 22 222 | (-) 49305 | 0.006073 |
|
||
| 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | 0.017069 |
|
||
| 2 2 1 2 | 9 7 4 1 | 78 222 | (-) 49361 | 0.009394 |
|
||
| 2 2 1 2 | 10 7 4 1 | 79 222 | (-) 49362 | -0.006951 |
|
||
| 2 2 1 2 | 12 7 4 1 | 81 222 | (-) 49364 | -0.005750 |
|
||
| 2 2 1 2 | 13 7 4 1 | 82 222 | (-) 49365 | -0.005518 |
|
||
| 2 2 1 2 | 2 8 5 1 | 94 223 | (+) 49600 | 0.006305 |
|
||
| 2 2 1 2 | 4 8 5 1 | 96 223 | (+) 49602 | -0.005461 |
|
||
| 2 2 1 2 | 7 8 5 1 | 99 223 | (-) 49605 | 0.004132 |
|
||
| 2 2 1 2 | 23 10 1 1 | 23 225 | (-) 49975 | 0.004328 |
|
||
| 2 2 1 2 | 21 10 3 1 | 67 225 | (+) 50019 | -0.006738 |
|
||
| 2 2 1 2 | 16 11 2 1 | 39 226 | (-) 50214 | 0.005500 |
|
||
| 2 2 1 2 | 19 11 2 1 | 42 226 | (-) 50217 | 0.005356 |
|
||
| 2 2 1 2 | 14 11 5 1 | 106 226 | (-) 50281 | -0.004884 |
|
||
| 2 2 1 2 | 5 14 3 1 | 51 229 | (-) 50895 | 0.006642 |
|
||
| 2 2 1 2 | 5 14 5 1 | 97 229 | (+) 50941 | -0.006679 |
|
||
| 2 2 1 2 | 5 14 5 1 | 97 229 | (-) 50941 | 0.007666 |
|
||
| 2 2 1 2 | 18 16 5 1 | 110 231 | (-) 51400 | -0.005491 |
|
||
| 2 2 1 2 | 19 16 5 1 | 111 231 | (-) 51401 | -0.007665 |
|
||
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.012911 |
|
||
| 1 2 2 2 | 17 4 1 1 | 132 219 | (-) 48746 | -0.006333 |
|
||
| 1 2 2 2 | 19 4 1 1 | 134 219 | (-) 48748 | 0.006269 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | 0.009823 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.014561 |
|
||
| 1 2 2 2 | 20 4 2 1 | 178 219 | (+) 48792 | 0.006222 |
|
||
| 1 2 2 2 | 20 4 2 1 | 178 219 | (-) 48792 | -0.007988 |
|
||
| 1 2 2 2 | 22 4 2 1 | 180 219 | (+) 48794 | -0.005129 |
|
||
| 1 2 2 2 | 22 4 2 1 | 180 219 | (-) 48794 | 0.006555 |
|
||
| 1 2 2 2 | 36 5 1 1 | 151 220 | (-) 48988 | -0.008899 |
|
||
| 1 2 2 2 | 37 5 1 1 | 152 220 | (-) 48989 | -0.004534 |
|
||
| 1 2 2 2 | 40 5 1 1 | 155 220 | (-) 48992 | -0.007208 |
|
||
| 1 2 2 2 | 32 6 2 1 | 190 221 | (-) 49250 | 0.010040 |
|
||
| 1 2 2 2 | 35 6 2 1 | 193 221 | (-) 49253 | 0.009914 |
|
||
| 1 2 2 2 | 36 6 2 1 | 194 221 | (-) 49254 | 0.006263 |
|
||
| 1 2 2 2 | 40 6 2 1 | 198 221 | (-) 49258 | -0.006011 |
|
||
| 1 2 2 2 | 41 6 2 1 | 199 221 | (-) 49259 | 0.004378 |
|
||
| 1 2 2 2 | 7 7 1 1 | 122 222 | (+) 49405 | -0.006713 |
|
||
| 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | 0.016715 |
|
||
| 1 2 2 2 | 9 7 1 1 | 124 222 | (+) 49407 | -0.004952 |
|
||
| 1 2 2 2 | 9 7 1 1 | 124 222 | (-) 49407 | 0.004140 |
|
||
| 1 2 2 2 | 10 7 1 1 | 125 222 | (+) 49408 | 0.004251 |
|
||
| 1 2 2 2 | 10 7 1 1 | 125 222 | (-) 49408 | -0.008563 |
|
||
| 1 2 2 2 | 12 7 1 1 | 127 222 | (-) 49410 | 0.005750 |
|
||
| 1 2 2 2 | 20 9 1 1 | 135 224 | (-) 49864 | 0.005626 |
|
||
| 1 2 2 2 | 21 9 1 1 | 136 224 | (+) 49865 | -0.004413 |
|
||
| 1 2 2 2 | 21 9 1 1 | 136 224 | (-) 49865 | -0.009532 |
|
||
| 1 2 2 2 | 22 9 1 1 | 137 224 | (+) 49866 | -0.006247 |
|
||
| 1 2 2 2 | 22 9 1 1 | 137 224 | (-) 49866 | -0.014346 |
|
||
| 1 2 2 2 | 24 9 1 1 | 139 224 | (-) 49868 | -0.006669 |
|
||
| 1 2 2 2 | 21 9 2 1 | 179 224 | (-) 49908 | -0.005491 |
|
||
| 1 2 2 2 | 22 9 2 1 | 180 224 | (-) 49909 | -0.009249 |
|
||
| 1 2 2 2 | 36 11 1 1 | 151 226 | (+) 50326 | 0.004933 |
|
||
| 1 2 2 2 | 37 11 1 1 | 152 226 | (+) 50327 | 0.005314 |
|
||
| 1 2 2 2 | 37 11 1 1 | 152 226 | (-) 50327 | -0.004298 |
|
||
| 1 2 2 2 | 8 12 1 1 | 123 227 | (+) 50521 | 0.004532 |
|
||
| 1 2 2 2 | 26 20 2 1 | 184 235 | (-) 52366 | 0.004266 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.015217 |
|
||
| 4 2 3 2 | 5 5 2 1 | 217 220 | (-) 49054 | 0.005736 |
|
||
| 4 2 3 2 | 6 5 2 1 | 218 220 | (-) 49055 | -0.006118 |
|
||
| 4 2 3 2 | 7 10 2 1 | 219 225 | (+) 50171 | 0.004413 |
|
||
| 4 2 3 2 | 9 10 2 1 | 221 225 | (+) 50173 | -0.004599 |
|
||
| 4 2 3 2 | 7 13 1 1 | 208 228 | (+) 50829 | 0.005232 |
|
||
| 4 2 3 2 | 7 13 1 1 | 208 228 | (-) 50829 | -0.004754 |
|
||
| 4 2 3 2 | 8 13 1 1 | 209 228 | (+) 50830 | 0.006517 |
|
||
| 4 2 3 2 | 8 13 1 1 | 209 228 | (-) 50830 | -0.004393 |
|
||
| 4 2 3 2 | 9 13 1 1 | 210 228 | (-) 50831 | -0.005910 |
|
||
| 2 3 1 3 | 6 9 5 2 | 98 293 | (-) 65214 | -0.005626 |
|
||
| 2 3 1 3 | 7 9 5 2 | 99 293 | (+) 65215 | 0.004413 |
|
||
| 2 3 1 3 | 7 9 5 2 | 99 293 | (-) 65215 | 0.009532 |
|
||
| 2 3 1 3 | 8 9 5 2 | 100 293 | (+) 65216 | 0.006247 |
|
||
| 2 3 1 3 | 8 9 5 2 | 100 293 | (-) 65216 | 0.014346 |
|
||
| 1 3 2 3 | 27 9 1 2 | 142 293 | (-) 65258 | 0.005491 |
|
||
| 1 3 2 3 | 28 9 1 2 | 143 293 | (-) 65259 | 0.009249 |
|
||
| 1 3 2 3 | 25 10 2 2 | 183 294 | (-) 65522 | -0.005491 |
|
||
| 1 3 2 3 | 26 10 2 2 | 184 294 | (-) 65523 | -0.007665 |
|
||
| 4 3 3 3 | 6 9 1 2 | 207 293 | (+) 65323 | 0.006738 |
|
||
| 4 3 3 3 | 6 9 1 2 | 207 293 | (-) 65323 | 0.004341 |
|
||
| 4 3 3 3 | 7 9 1 2 | 208 293 | (-) 65324 | 0.004666 |
|
||
| 4 3 3 3 | 8 9 1 2 | 209 293 | (-) 65325 | -0.005882 |
|
||
| 4 3 3 3 | 1 9 2 2 | 213 293 | (-) 65329 | 0.004053 |
|
||
| 4 3 1 1 | 11 6 4 3 | 44 52 | (-) 76002 | 0.004050 |
|
||
| 4 3 1 1 | 1 6 5 3 | 45 52 | (-) 76003 | 0.006263 |
|
||
| 2 3 3 1 | 12 5 2 3 | 136 51 | (-) 75947 | 0.006669 |
|
||
| 2 3 3 1 | 20 7 1 3 | 121 53 | (-) 76226 | -0.004378 |
|
||
| 2 3 3 1 | 22 22 2 3 | 146 68 | (-) 78456 | 0.005281 |
|
||
| 4 4 1 2 | 6 5 3 1 | 28 120 | (-) 85982 | -0.005245 |
|
||
| 4 4 1 2 | 4 7 2 1 | 15 122 | (-) 86263 | -0.005275 |
|
||
| 4 4 1 2 | 11 8 3 1 | 33 123 | (-) 86428 | 0.004186 |
|
||
| 4 4 1 2 | 9 10 2 1 | 20 125 | (-) 86709 | 0.004357 |
|
||
| 4 4 1 2 | 1 2 3 2 | 23 128 | (-) 87153 | -0.005750 |
|
||
| 4 4 1 2 | 10 3 1 2 | 10 129 | (-) 87287 | 0.005104 |
|
||
| 3 4 2 2 | 8 5 2 1 | 86 120 | (-) 86040 | -0.005729 |
|
||
| 3 4 2 2 | 16 6 1 1 | 71 121 | (-) 86172 | 0.005331 |
|
||
| 3 4 2 2 | 13 8 2 1 | 91 123 | (-) 86486 | 0.005740 |
|
||
| 3 4 2 2 | 23 3 2 2 | 101 129 | (-) 87378 | -0.004049 |
|
||
| 2 4 3 2 | 18 4 2 1 | 142 119 | (-) 85949 | 0.004354 |
|
||
| 2 4 3 2 | 23 7 2 1 | 147 122 | (-) 86395 | -0.005204 |
|
||
| 2 1 3 3 | 14 17 2 2 | 138 197 | (-) 97411 | -0.005750 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9572
|
||
|
||
|
||
Printed all single excitations greater than 0.198974
|
||
|
||
|
||
Printed all double excitations greater than 0.004046
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9372 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6454 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2877 % / 1.0668 %
|
||
|
||
||T1||/||T2|| : 8.5338
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 160 | | 0.802782 |
|
||
| 1 2 | 3 2 | 161 | | -0.556945 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | -0.025686 |
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | 0.029701 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.035325 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9785
|
||
|
||
|
||
Printed all single excitations greater than 0.198641
|
||
|
||
|
||
Printed all double excitations greater than 0.023277
|
||
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= 0.401346
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.346232 9.421443
|
||
2 0.401416 10.923080
|
||
|
||
Converged root to diff. -0.000070 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -460.018858413337398
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4214 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6954 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2881 % / 1.0165 %
|
||
|
||
||T1||/||T2|| : 8.6979
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.911862 |
|
||
| 1 2 | 2 2 | 160 | | 0.225247 |
|
||
| 1 2 | 4 2 | 162 | | 0.284423 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | 0.036227 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | -0.024389 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | 0.030583 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9828
|
||
|
||
|
||
Printed all single excitations greater than 0.198691
|
||
|
||
|
||
Printed all double excitations greater than 0.022844
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9231 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9809 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2011 % / 0.8180 %
|
||
|
||
||T1||/||T2|| : 9.8550
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | -0.289113 |
|
||
| 1 2 | 2 2 | 160 | | 0.505195 |
|
||
| 1 2 | 3 2 | 161 | | 0.755647 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.005469 |
|
||
| 2 1 1 1 | 23 1 1 4 | 23 130 | (-) 28790 | -0.004504 |
|
||
| 2 1 1 1 | 1 1 2 4 | 24 130 | (-) 28791 | -0.005117 |
|
||
| 2 1 1 1 | 2 1 2 4 | 25 130 | (-) 28792 | 0.004956 |
|
||
| 2 1 1 1 | 6 1 2 4 | 29 130 | (-) 28796 | -0.005019 |
|
||
| 2 1 1 1 | 20 2 2 4 | 43 131 | (-) 29033 | 0.004293 |
|
||
| 1 1 2 1 | 15 10 1 3 | 130 96 | (-) 21315 | -0.004217 |
|
||
| 1 1 2 1 | 23 43 1 3 | 138 129 | (-) 28682 | -0.007681 |
|
||
| 1 1 2 1 | 24 43 1 3 | 139 129 | (+) 28683 | -0.005259 |
|
||
| 1 1 2 1 | 24 43 1 3 | 139 129 | (-) 28683 | -0.011042 |
|
||
| 1 1 2 1 | 23 43 2 3 | 181 129 | (-) 28725 | -0.005475 |
|
||
| 1 1 2 1 | 24 43 2 3 | 182 129 | (-) 28726 | -0.008013 |
|
||
| 1 1 2 1 | 9 4 2 4 | 167 133 | (-) 29603 | 0.004557 |
|
||
| 1 1 2 1 | 10 4 2 4 | 168 133 | (-) 29604 | 0.006685 |
|
||
| 2 2 1 2 | 2 4 2 1 | 25 219 | (-) 48639 | -0.005661 |
|
||
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.004575 |
|
||
| 2 2 1 2 | 21 4 3 1 | 67 219 | (-) 48681 | 0.008266 |
|
||
| 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | 0.006265 |
|
||
| 2 2 1 2 | 14 5 5 1 | 106 220 | (-) 48943 | 0.007403 |
|
||
| 2 2 1 2 | 17 5 5 1 | 109 220 | (-) 48946 | 0.006550 |
|
||
| 2 2 1 2 | 18 5 5 1 | 110 220 | (-) 48947 | 0.004044 |
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | -0.008041 |
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | 0.012091 |
|
||
| 2 2 1 2 | 18 6 2 1 | 41 221 | (-) 49101 | -0.005949 |
|
||
| 2 2 1 2 | 10 7 1 1 | 10 222 | (+) 49293 | 0.009882 |
|
||
| 2 2 1 2 | 11 7 1 1 | 11 222 | (+) 49294 | -0.009809 |
|
||
| 2 2 1 2 | 11 7 1 1 | 11 222 | (-) 49294 | 0.007038 |
|
||
| 2 2 1 2 | 14 7 1 1 | 14 222 | (-) 49297 | 0.005272 |
|
||
| 2 2 1 2 | 15 7 1 1 | 15 222 | (-) 49298 | 0.008242 |
|
||
| 2 2 1 2 | 16 7 1 1 | 16 222 | (-) 49299 | -0.004701 |
|
||
| 2 2 1 2 | 21 7 1 1 | 21 222 | (-) 49304 | -0.004552 |
|
||
| 2 2 1 2 | 22 7 1 1 | 22 222 | (-) 49305 | 0.006071 |
|
||
| 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | 0.017026 |
|
||
| 2 2 1 2 | 9 7 4 1 | 78 222 | (-) 49361 | 0.009380 |
|
||
| 2 2 1 2 | 10 7 4 1 | 79 222 | (-) 49362 | -0.006946 |
|
||
| 2 2 1 2 | 12 7 4 1 | 81 222 | (-) 49364 | -0.005748 |
|
||
| 2 2 1 2 | 13 7 4 1 | 82 222 | (-) 49365 | -0.005516 |
|
||
| 2 2 1 2 | 2 8 5 1 | 94 223 | (+) 49600 | 0.006280 |
|
||
| 2 2 1 2 | 4 8 5 1 | 96 223 | (+) 49602 | -0.005446 |
|
||
| 2 2 1 2 | 7 8 5 1 | 99 223 | (-) 49605 | 0.004129 |
|
||
| 2 2 1 2 | 23 10 1 1 | 23 225 | (-) 49975 | 0.004322 |
|
||
| 2 2 1 2 | 21 10 3 1 | 67 225 | (+) 50019 | -0.006718 |
|
||
| 2 2 1 2 | 16 11 2 1 | 39 226 | (-) 50214 | 0.005487 |
|
||
| 2 2 1 2 | 19 11 2 1 | 42 226 | (-) 50217 | 0.005347 |
|
||
| 2 2 1 2 | 14 11 5 1 | 106 226 | (-) 50281 | -0.004876 |
|
||
| 2 2 1 2 | 5 14 3 1 | 51 229 | (-) 50895 | 0.006632 |
|
||
| 2 2 1 2 | 5 14 5 1 | 97 229 | (+) 50941 | -0.006665 |
|
||
| 2 2 1 2 | 5 14 5 1 | 97 229 | (-) 50941 | 0.007652 |
|
||
| 2 2 1 2 | 18 16 5 1 | 110 231 | (-) 51400 | -0.005491 |
|
||
| 2 2 1 2 | 19 16 5 1 | 111 231 | (-) 51401 | -0.007663 |
|
||
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.012835 |
|
||
| 1 2 2 2 | 17 4 1 1 | 132 219 | (-) 48746 | -0.006306 |
|
||
| 1 2 2 2 | 19 4 1 1 | 134 219 | (-) 48748 | 0.006259 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | 0.009747 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.014468 |
|
||
| 1 2 2 2 | 20 4 2 1 | 178 219 | (+) 48792 | 0.006187 |
|
||
| 1 2 2 2 | 20 4 2 1 | 178 219 | (-) 48792 | -0.007947 |
|
||
| 1 2 2 2 | 22 4 2 1 | 180 219 | (+) 48794 | -0.005116 |
|
||
| 1 2 2 2 | 22 4 2 1 | 180 219 | (-) 48794 | 0.006543 |
|
||
| 1 2 2 2 | 36 5 1 1 | 151 220 | (-) 48988 | -0.008869 |
|
||
| 1 2 2 2 | 37 5 1 1 | 152 220 | (-) 48989 | -0.004520 |
|
||
| 1 2 2 2 | 40 5 1 1 | 155 220 | (-) 48992 | -0.007198 |
|
||
| 1 2 2 2 | 32 6 2 1 | 190 221 | (-) 49250 | 0.010018 |
|
||
| 1 2 2 2 | 35 6 2 1 | 193 221 | (-) 49253 | 0.009903 |
|
||
| 1 2 2 2 | 36 6 2 1 | 194 221 | (-) 49254 | 0.006254 |
|
||
| 1 2 2 2 | 40 6 2 1 | 198 221 | (-) 49258 | -0.006008 |
|
||
| 1 2 2 2 | 41 6 2 1 | 199 221 | (-) 49259 | 0.004376 |
|
||
| 1 2 2 2 | 7 7 1 1 | 122 222 | (+) 49405 | -0.006686 |
|
||
| 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | 0.016655 |
|
||
| 1 2 2 2 | 9 7 1 1 | 124 222 | (+) 49407 | -0.004940 |
|
||
| 1 2 2 2 | 9 7 1 1 | 124 222 | (-) 49407 | 0.004133 |
|
||
| 1 2 2 2 | 10 7 1 1 | 125 222 | (+) 49408 | 0.004244 |
|
||
| 1 2 2 2 | 10 7 1 1 | 125 222 | (-) 49408 | -0.008552 |
|
||
| 1 2 2 2 | 12 7 1 1 | 127 222 | (-) 49410 | 0.005748 |
|
||
| 1 2 2 2 | 20 9 1 1 | 135 224 | (-) 49864 | 0.005613 |
|
||
| 1 2 2 2 | 21 9 1 1 | 136 224 | (+) 49865 | -0.004408 |
|
||
| 1 2 2 2 | 21 9 1 1 | 136 224 | (-) 49865 | -0.009519 |
|
||
| 1 2 2 2 | 22 9 1 1 | 137 224 | (+) 49866 | -0.006238 |
|
||
| 1 2 2 2 | 22 9 1 1 | 137 224 | (-) 49866 | -0.014327 |
|
||
| 1 2 2 2 | 24 9 1 1 | 139 224 | (-) 49868 | -0.006664 |
|
||
| 1 2 2 2 | 21 9 2 1 | 179 224 | (-) 49908 | -0.005481 |
|
||
| 1 2 2 2 | 22 9 2 1 | 180 224 | (-) 49909 | -0.009234 |
|
||
| 1 2 2 2 | 36 11 1 1 | 151 226 | (+) 50326 | 0.004913 |
|
||
| 1 2 2 2 | 37 11 1 1 | 152 226 | (+) 50327 | 0.005303 |
|
||
| 1 2 2 2 | 37 11 1 1 | 152 226 | (-) 50327 | -0.004289 |
|
||
| 1 2 2 2 | 8 12 1 1 | 123 227 | (+) 50521 | 0.004523 |
|
||
| 1 2 2 2 | 26 20 2 1 | 184 235 | (-) 52366 | 0.004262 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.015170 |
|
||
| 4 2 3 2 | 5 5 2 1 | 217 220 | (-) 49054 | 0.005725 |
|
||
| 4 2 3 2 | 6 5 2 1 | 218 220 | (-) 49055 | -0.006113 |
|
||
| 4 2 3 2 | 7 10 2 1 | 219 225 | (+) 50171 | 0.004405 |
|
||
| 4 2 3 2 | 9 10 2 1 | 221 225 | (+) 50173 | -0.004593 |
|
||
| 4 2 3 2 | 7 13 1 1 | 208 228 | (+) 50829 | 0.005221 |
|
||
| 4 2 3 2 | 7 13 1 1 | 208 228 | (-) 50829 | -0.004745 |
|
||
| 4 2 3 2 | 8 13 1 1 | 209 228 | (+) 50830 | 0.006505 |
|
||
| 4 2 3 2 | 8 13 1 1 | 209 228 | (-) 50830 | -0.004385 |
|
||
| 4 2 3 2 | 9 13 1 1 | 210 228 | (-) 50831 | -0.005903 |
|
||
| 2 3 1 3 | 6 9 5 2 | 98 293 | (-) 65214 | -0.005613 |
|
||
| 2 3 1 3 | 7 9 5 2 | 99 293 | (+) 65215 | 0.004408 |
|
||
| 2 3 1 3 | 7 9 5 2 | 99 293 | (-) 65215 | 0.009519 |
|
||
| 2 3 1 3 | 8 9 5 2 | 100 293 | (+) 65216 | 0.006238 |
|
||
| 2 3 1 3 | 8 9 5 2 | 100 293 | (-) 65216 | 0.014327 |
|
||
| 1 3 2 3 | 27 9 1 2 | 142 293 | (-) 65258 | 0.005481 |
|
||
| 1 3 2 3 | 28 9 1 2 | 143 293 | (-) 65259 | 0.009234 |
|
||
| 1 3 2 3 | 25 10 2 2 | 183 294 | (-) 65522 | -0.005491 |
|
||
| 1 3 2 3 | 26 10 2 2 | 184 294 | (-) 65523 | -0.007663 |
|
||
| 4 3 3 3 | 6 9 1 2 | 207 293 | (+) 65323 | 0.006718 |
|
||
| 4 3 3 3 | 6 9 1 2 | 207 293 | (-) 65323 | 0.004326 |
|
||
| 4 3 3 3 | 7 9 1 2 | 208 293 | (-) 65324 | 0.004656 |
|
||
| 4 3 3 3 | 8 9 1 2 | 209 293 | (-) 65325 | -0.005873 |
|
||
| 4 3 3 3 | 1 9 2 2 | 213 293 | (-) 65329 | 0.004050 |
|
||
| 4 3 1 1 | 11 6 4 3 | 44 52 | (-) 76002 | 0.004044 |
|
||
| 4 3 1 1 | 1 6 5 3 | 45 52 | (-) 76003 | 0.006254 |
|
||
| 2 3 3 1 | 12 5 2 3 | 136 51 | (-) 75947 | 0.006664 |
|
||
| 2 3 3 1 | 20 7 1 3 | 121 53 | (-) 76226 | -0.004376 |
|
||
| 2 3 3 1 | 22 22 2 3 | 146 68 | (-) 78456 | 0.005272 |
|
||
| 4 4 1 2 | 6 5 3 1 | 28 120 | (-) 85982 | -0.005231 |
|
||
| 4 4 1 2 | 4 7 2 1 | 15 122 | (-) 86263 | -0.005265 |
|
||
| 4 4 1 2 | 11 8 3 1 | 33 123 | (-) 86428 | 0.004181 |
|
||
| 4 4 1 2 | 9 10 2 1 | 20 125 | (-) 86709 | 0.004351 |
|
||
| 4 4 1 2 | 1 2 3 2 | 23 128 | (-) 87153 | -0.005748 |
|
||
| 4 4 1 2 | 10 3 1 2 | 10 129 | (-) 87287 | 0.005101 |
|
||
| 3 4 2 2 | 8 5 2 1 | 86 120 | (-) 86040 | -0.005712 |
|
||
| 3 4 2 2 | 16 6 1 1 | 71 121 | (-) 86172 | 0.005323 |
|
||
| 3 4 2 2 | 13 8 2 1 | 91 123 | (-) 86486 | 0.005732 |
|
||
| 3 4 2 2 | 23 3 2 2 | 101 129 | (-) 87378 | -0.004046 |
|
||
| 2 4 3 2 | 18 4 2 1 | 142 119 | (-) 85949 | 0.004341 |
|
||
| 2 4 3 2 | 23 7 2 1 | 147 122 | (-) 86395 | -0.005196 |
|
||
| 2 1 3 3 | 14 17 2 2 | 138 197 | (-) 97411 | -0.005748 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9572
|
||
|
||
|
||
Printed all single excitations greater than 0.198978
|
||
|
||
|
||
Printed all double excitations greater than 0.004038
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.346232
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.346282 9.422809
|
||
|
||
Converged root to diff. -0.000050 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -460.073992355369171
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4228 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7005 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2867 % / 1.0127 %
|
||
|
||
||T1||/||T2|| : 8.7151
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.911914 |
|
||
| 1 2 | 2 2 | 160 | | 0.225219 |
|
||
| 1 2 | 4 2 | 162 | | 0.284385 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | 0.036115 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | -0.024281 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | 0.030465 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9829
|
||
|
||
|
||
Printed all single excitations greater than 0.198696
|
||
|
||
|
||
Printed all double excitations greater than 0.022799
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 101465
|
||
Converging for 3 roots.
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.485585
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3595115188 9.7828060653
|
||
2 0.4333470267 11.7919724402
|
||
3 0.4829308647 13.1412173050
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -460.060762712153860
|
||
@@ 3 2 -459.986927204211099
|
||
@@ 3 3 -459.937343366272216
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.7828 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3476 %
|
||
|
||
Double Excitation Contribution : 4.6524 %
|
||
|
||
||T1||/||T2|| : 4.5270
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.940881 |
|
||
| 1 3 | 4 2 | 184 | | 0.213517 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | -0.084348 |
|
||
| 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | -0.064891 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9707
|
||
|
||
Printed all single excitations greater than 0.195292
|
||
|
||
Printed all double excitations greater than 0.043139
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7920 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7218 %
|
||
|
||
Double Excitation Contribution : 4.2782 %
|
||
|
||
||T1||/||T2|| : 4.7302
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 182 | | 0.603023 |
|
||
| 1 3 | 3 2 | 183 | | 0.703939 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | -0.044037 |
|
||
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.053173 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9295
|
||
|
||
Printed all single excitations greater than 0.195675
|
||
|
||
Printed all double excitations greater than 0.041367
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1412 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2219 %
|
||
|
||
Double Excitation Contribution : 4.7781 %
|
||
|
||
||T1||/||T2|| : 4.4642
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 182 | | 0.740058 |
|
||
| 1 3 | 3 2 | 183 | | -0.617371 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | -0.055734 |
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | -0.067859 |
|
||
| 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | -0.051618 |
|
||
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.061141 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9711
|
||
|
||
Printed all single excitations greater than 0.195163
|
||
|
||
Printed all double excitations greater than 0.043718
|
||
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= 0.482931
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.359513 9.782834
|
||
2 0.433349 11.792037
|
||
3 0.482932 13.141259
|
||
|
||
Converged root to diff. -0.000002 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -459.937341821273378
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.7828 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3476 %
|
||
|
||
Double Excitation Contribution : 4.6524 %
|
||
|
||
||T1||/||T2|| : 4.5270
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.940882 |
|
||
| 1 3 | 4 2 | 184 | | 0.213515 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | -0.084348 |
|
||
| 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | -0.064891 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9707
|
||
|
||
Printed all single excitations greater than 0.195292
|
||
|
||
Printed all double excitations greater than 0.043139
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7920 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7218 %
|
||
|
||
Double Excitation Contribution : 4.2782 %
|
||
|
||
||T1||/||T2|| : 4.7302
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 182 | | 0.603029 |
|
||
| 1 3 | 3 2 | 183 | | 0.703936 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | -0.044038 |
|
||
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.053173 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9295
|
||
|
||
Printed all single excitations greater than 0.195675
|
||
|
||
Printed all double excitations greater than 0.041367
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1413 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2219 %
|
||
|
||
Double Excitation Contribution : 4.7781 %
|
||
|
||
||T1||/||T2|| : 4.4642
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 182 | | 0.740051 |
|
||
| 1 3 | 3 2 | 183 | | -0.617379 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | -0.055734 |
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | -0.067858 |
|
||
| 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | -0.051618 |
|
||
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.061142 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9711
|
||
|
||
Printed all single excitations greater than 0.195163
|
||
|
||
Printed all double excitations greater than 0.043718
|
||
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= 0.433349
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.359569 9.784373
|
||
2 0.433411 11.793715
|
||
|
||
Converged root to diff. -0.000062 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -459.986863162578516
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.7844 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3665 %
|
||
|
||
Double Excitation Contribution : 4.6335 %
|
||
|
||
||T1||/||T2|| : 4.5367
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.940999 |
|
||
| 1 3 | 4 2 | 184 | | 0.213471 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | -0.084059 |
|
||
| 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | -0.064591 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9707
|
||
|
||
Printed all single excitations greater than 0.195312
|
||
|
||
Printed all double excitations greater than 0.043051
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7937 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7326 %
|
||
|
||
Double Excitation Contribution : 4.2674 %
|
||
|
||
||T1||/||T2|| : 4.7364
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 182 | | 0.603089 |
|
||
| 1 3 | 3 2 | 183 | | 0.703972 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | -0.043919 |
|
||
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.053049 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9295
|
||
|
||
Printed all single excitations greater than 0.195686
|
||
|
||
Printed all double excitations greater than 0.041315
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.359569
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.359649 9.786556
|
||
|
||
Converged root to diff. -0.000080 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -460.060624900370669
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.7866 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3917 %
|
||
|
||
Double Excitation Contribution : 4.6083 %
|
||
|
||
||T1||/||T2|| : 4.5497
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.941145 |
|
||
| 1 3 | 4 2 | 184 | | 0.213443 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | -0.083677 |
|
||
| 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | -0.064191 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9708
|
||
|
||
Printed all single excitations greater than 0.195337
|
||
|
||
Printed all double excitations greater than 0.042934
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 202707
|
||
Converging for 3 roots.
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.477529
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3461635283 9.4195887681
|
||
2 0.4013461068 10.9211831126
|
||
3 0.4754363836 12.9372821022
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -460.074110702624864
|
||
@@ 3 2 -460.018928124153945
|
||
@@ 3 3 -459.944837847305280
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4196 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6875 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2902 % / 1.0222 %
|
||
|
||
||T1||/||T2|| : 8.6714
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.911779 |
|
||
| 1 3 | 2 2 | 182 | | 0.225290 |
|
||
| 1 3 | 4 2 | 184 | | 0.284482 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | 0.036413 |
|
||
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | 0.030784 |
|
||
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | 0.024576 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9828
|
||
|
||
|
||
Printed all single excitations greater than 0.198683
|
||
|
||
|
||
Printed all double excitations greater than 0.022913
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9212 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9769 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2022 % / 0.8209 %
|
||
|
||
||T1||/||T2|| : 9.8357
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | -0.289175 |
|
||
| 1 3 | 2 2 | 182 | | 0.505144 |
|
||
| 1 3 | 3 2 | 183 | | 0.755627 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.005480 |
|
||
| 3 1 1 1 | 23 1 3 4 | 69 130 | (-) 28836 | -0.004515 |
|
||
| 3 1 1 1 | 1 1 4 4 | 70 130 | (-) 28837 | -0.005124 |
|
||
| 3 1 1 1 | 2 1 4 4 | 71 130 | (-) 28838 | 0.004964 |
|
||
| 3 1 1 1 | 6 1 4 4 | 75 130 | (-) 28842 | -0.005023 |
|
||
| 3 1 1 1 | 20 2 2 4 | 43 131 | (-) 29033 | 0.004297 |
|
||
| 3 1 1 1 | 10 3 1 5 | 10 175 | (-) 38812 | -0.005627 |
|
||
| 3 1 1 1 | 11 3 1 5 | 11 175 | (+) 38813 | 0.004413 |
|
||
| 3 1 1 1 | 11 3 1 5 | 11 175 | (-) 38813 | 0.009532 |
|
||
| 3 1 1 1 | 12 3 1 5 | 12 175 | (+) 38814 | 0.006247 |
|
||
| 3 1 1 1 | 12 3 1 5 | 12 175 | (-) 38814 | 0.014346 |
|
||
| 3 1 1 1 | 8 3 3 5 | 54 175 | (-) 38856 | 0.005491 |
|
||
| 3 1 1 1 | 9 3 3 5 | 55 175 | (-) 38857 | 0.009249 |
|
||
| 3 1 1 1 | 3 4 5 5 | 95 176 | (-) 39120 | -0.005491 |
|
||
| 3 1 1 1 | 4 4 5 5 | 96 176 | (-) 39121 | -0.007665 |
|
||
| 4 1 2 1 | 4 10 2 3 | 130 96 | (-) 21315 | -0.004220 |
|
||
| 1 1 3 1 | 1 43 1 3 | 138 129 | (-) 28682 | -0.007691 |
|
||
| 1 1 3 1 | 2 43 1 3 | 139 129 | (+) 28683 | -0.005269 |
|
||
| 1 1 3 1 | 2 43 1 3 | 139 129 | (-) 28683 | -0.011059 |
|
||
| 1 1 3 1 | 1 43 2 3 | 181 129 | (-) 28725 | -0.005482 |
|
||
| 1 1 3 1 | 2 43 2 3 | 182 129 | (-) 28726 | -0.008026 |
|
||
| 1 1 3 1 | 30 4 1 4 | 167 133 | (-) 29603 | 0.004558 |
|
||
| 1 1 3 1 | 31 4 1 4 | 168 133 | (-) 29604 | 0.006687 |
|
||
| 1 1 3 1 | 28 3 1 5 | 165 175 | (-) 38967 | 0.004341 |
|
||
| 1 1 3 1 | 29 3 1 5 | 166 175 | (-) 38968 | 0.004666 |
|
||
| 1 1 3 1 | 30 3 1 5 | 167 175 | (-) 38969 | -0.005882 |
|
||
| 1 1 3 1 | 34 3 1 5 | 171 175 | (-) 38973 | 0.004053 |
|
||
| 3 2 1 2 | 20 11 4 2 | 89 249 | (-) 55393 | -0.005673 |
|
||
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.012911 |
|
||
| 3 2 1 2 | 19 12 1 2 | 19 250 | (-) 55546 | -0.006333 |
|
||
| 3 2 1 2 | 21 12 1 2 | 21 250 | (-) 55548 | 0.006270 |
|
||
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | 0.012144 |
|
||
| 3 2 1 2 | 13 13 3 2 | 59 251 | (-) 55809 | -0.005957 |
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.015217 |
|
||
| 3 2 1 2 | 12 13 5 2 | 104 251 | (-) 55854 | 0.005736 |
|
||
| 3 2 1 2 | 13 13 5 2 | 105 251 | (-) 55855 | -0.006118 |
|
||
| 3 2 1 2 | 8 14 2 2 | 31 252 | (-) 56004 | 0.010040 |
|
||
| 3 2 1 2 | 11 14 2 2 | 34 252 | (-) 56007 | 0.009914 |
|
||
| 3 2 1 2 | 12 14 2 2 | 35 252 | (-) 56008 | -0.006263 |
|
||
| 3 2 1 2 | 16 14 2 2 | 39 252 | (-) 56012 | -0.006011 |
|
||
| 3 2 1 2 | 17 14 2 2 | 40 252 | (-) 56013 | -0.004378 |
|
||
| 3 2 1 2 | 5 14 4 2 | 74 252 | (+) 56047 | 0.009935 |
|
||
| 3 2 1 2 | 6 14 4 2 | 75 252 | (+) 56048 | -0.009855 |
|
||
| 3 2 1 2 | 6 14 4 2 | 75 252 | (-) 56048 | 0.007061 |
|
||
| 3 2 1 2 | 9 14 4 2 | 78 252 | (-) 56051 | -0.005281 |
|
||
| 3 2 1 2 | 10 14 4 2 | 79 252 | (-) 56052 | 0.008255 |
|
||
| 3 2 1 2 | 11 14 4 2 | 80 252 | (-) 56053 | -0.004708 |
|
||
| 3 2 1 2 | 16 14 4 2 | 85 252 | (-) 56058 | -0.004553 |
|
||
| 3 2 1 2 | 17 14 4 2 | 86 252 | (-) 56059 | 0.006073 |
|
||
| 3 2 1 2 | 20 17 1 2 | 20 255 | (-) 56662 | 0.005491 |
|
||
| 3 2 1 2 | 21 17 1 2 | 21 255 | (-) 56663 | 0.009249 |
|
||
| 3 2 1 2 | 14 18 3 2 | 60 256 | (+) 56925 | 0.004413 |
|
||
| 3 2 1 2 | 16 18 3 2 | 62 256 | (+) 56927 | -0.004599 |
|
||
| 3 2 1 2 | 11 18 5 2 | 103 256 | (-) 56968 | 0.005500 |
|
||
| 3 2 1 2 | 14 18 5 2 | 106 256 | (-) 56971 | 0.005356 |
|
||
| 3 2 1 2 | 3 21 3 2 | 49 259 | (+) 57583 | 0.005232 |
|
||
| 3 2 1 2 | 3 21 3 2 | 49 259 | (-) 57583 | -0.004754 |
|
||
| 3 2 1 2 | 4 21 3 2 | 50 259 | (+) 57584 | 0.006517 |
|
||
| 3 2 1 2 | 4 21 3 2 | 50 259 | (-) 57584 | -0.004393 |
|
||
| 3 2 1 2 | 5 21 3 2 | 51 259 | (-) 57585 | -0.005910 |
|
||
| 3 2 1 2 | 23 21 5 2 | 115 259 | (-) 57649 | 0.007666 |
|
||
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.004611 |
|
||
| 4 2 2 2 | 5 11 2 2 | 131 249 | (-) 55435 | 0.008309 |
|
||
| 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | 0.006291 |
|
||
| 4 2 2 2 | 7 17 2 2 | 133 255 | (-) 56775 | -0.004328 |
|
||
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.014562 |
|
||
| 1 2 3 2 | 16 11 2 2 | 196 249 | (-) 55500 | -0.007988 |
|
||
| 1 2 3 2 | 18 11 2 2 | 198 249 | (-) 55502 | 0.006555 |
|
||
| 1 2 3 2 | 33 12 1 2 | 170 250 | (-) 55697 | 0.007419 |
|
||
| 1 2 3 2 | 36 12 1 2 | 173 250 | (-) 55700 | 0.006559 |
|
||
| 1 2 3 2 | 37 12 1 2 | 174 250 | (-) 55701 | -0.004050 |
|
||
| 1 2 3 2 | 35 12 2 2 | 215 250 | (-) 55742 | -0.008899 |
|
||
| 1 2 3 2 | 36 12 2 2 | 216 250 | (-) 55743 | -0.004534 |
|
||
| 1 2 3 2 | 39 12 2 2 | 219 250 | (-) 55746 | -0.007208 |
|
||
| 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | 0.016715 |
|
||
| 1 2 3 2 | 5 14 1 2 | 142 252 | (-) 56115 | 0.004140 |
|
||
| 1 2 3 2 | 6 14 1 2 | 143 252 | (-) 56116 | -0.008563 |
|
||
| 1 2 3 2 | 8 14 1 2 | 145 252 | (-) 56118 | 0.005750 |
|
||
| 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | 0.017069 |
|
||
| 1 2 3 2 | 8 14 2 2 | 188 252 | (-) 56161 | 0.009394 |
|
||
| 1 2 3 2 | 9 14 2 2 | 189 252 | (-) 56162 | -0.006951 |
|
||
| 1 2 3 2 | 11 14 2 2 | 191 252 | (-) 56164 | -0.005750 |
|
||
| 1 2 3 2 | 12 14 2 2 | 192 252 | (-) 56165 | -0.005518 |
|
||
| 1 2 3 2 | 21 15 1 2 | 158 253 | (+) 56354 | 0.006305 |
|
||
| 1 2 3 2 | 23 15 1 2 | 160 253 | (+) 56356 | -0.005461 |
|
||
| 1 2 3 2 | 26 15 1 2 | 163 253 | (-) 56359 | 0.004132 |
|
||
| 1 2 3 2 | 19 16 2 2 | 199 254 | (-) 56618 | -0.005627 |
|
||
| 1 2 3 2 | 20 16 2 2 | 200 254 | (+) 56619 | 0.004413 |
|
||
| 1 2 3 2 | 20 16 2 2 | 200 254 | (-) 56619 | 0.009532 |
|
||
| 1 2 3 2 | 21 16 2 2 | 201 254 | (+) 56620 | 0.006247 |
|
||
| 1 2 3 2 | 21 16 2 2 | 201 254 | (-) 56620 | 0.014346 |
|
||
| 1 2 3 2 | 23 16 2 2 | 203 254 | (-) 56622 | -0.006669 |
|
||
| 1 2 3 2 | 33 18 1 2 | 170 256 | (-) 57035 | -0.004298 |
|
||
| 1 2 3 2 | 36 18 2 2 | 216 256 | (-) 57081 | -0.004884 |
|
||
| 1 2 3 2 | 7 19 2 2 | 187 257 | (+) 57275 | 0.004532 |
|
||
| 1 2 3 2 | 24 21 1 2 | 161 259 | (-) 57695 | 0.006642 |
|
||
| 1 2 3 2 | 37 23 1 2 | 174 261 | (-) 58154 | 0.005491 |
|
||
| 1 2 3 2 | 38 23 1 2 | 175 261 | (-) 58155 | 0.007665 |
|
||
| 3 3 1 3 | 2 5 2 1 | 25 266 | (-) 59120 | 0.004266 |
|
||
| 4 2 1 1 | 11 6 2 3 | 22 52 | (-) 75980 | 0.004050 |
|
||
| 4 2 1 1 | 1 6 3 3 | 23 52 | (-) 75981 | 0.006263 |
|
||
| 3 2 2 1 | 20 6 1 3 | 75 52 | (-) 76033 | 0.006669 |
|
||
| 3 2 2 1 | 21 7 2 3 | 99 53 | (-) 76204 | -0.004378 |
|
||
| 2 2 3 1 | 23 22 1 3 | 124 68 | (-) 78434 | 0.005281 |
|
||
| 4 1 1 2 | 1 13 1 1 | 1 128 | (-) 87131 | -0.005750 |
|
||
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | -0.009824 |
|
||
| 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | 0.008082 |
|
||
| 4 1 1 2 | 8 32 3 2 | 30 190 | (+) 96274 | 0.006713 |
|
||
| 4 1 1 2 | 10 32 3 2 | 32 190 | (+) 96276 | -0.006738 |
|
||
| 4 1 1 2 | 10 32 3 2 | 32 190 | (-) 96276 | 0.005730 |
|
||
| 4 1 1 2 | 11 32 3 2 | 33 190 | (+) 96277 | -0.004933 |
|
||
| 4 1 1 2 | 6 33 4 2 | 39 191 | (-) 96430 | 0.005331 |
|
||
| 4 1 1 2 | 2 35 4 2 | 35 193 | (+) 96720 | 0.004952 |
|
||
| 4 1 1 2 | 4 35 4 2 | 37 193 | (-) 96722 | -0.005740 |
|
||
| 4 1 1 2 | 3 41 5 2 | 47 199 | (-) 97614 | 0.004049 |
|
||
| 3 1 2 2 | 4 32 2 2 | 82 190 | (-) 96326 | -0.005245 |
|
||
| 3 1 2 2 | 9 35 2 2 | 87 193 | (-) 96772 | 0.004186 |
|
||
| 2 1 3 2 | 13 5 1 1 | 114 120 | (+) 86068 | -0.006738 |
|
||
| 2 1 3 2 | 9 31 1 2 | 110 189 | (-) 96207 | 0.004355 |
|
||
| 2 1 3 2 | 3 33 1 2 | 104 191 | (+) 96495 | -0.006222 |
|
||
| 2 1 3 2 | 7 33 1 2 | 108 191 | (-) 96499 | 0.005275 |
|
||
| 2 1 3 2 | 8 33 1 2 | 109 191 | (+) 96500 | -0.005313 |
|
||
| 2 1 3 2 | 10 33 1 2 | 111 191 | (+) 96502 | 0.006679 |
|
||
| 2 1 3 2 | 14 34 1 2 | 115 192 | (-) 96653 | -0.005204 |
|
||
| 2 1 3 2 | 8 36 1 2 | 109 194 | (+) 96941 | 0.005129 |
|
||
| 2 1 3 2 | 10 36 1 2 | 111 194 | (+) 96943 | -0.004251 |
|
||
| 2 1 3 2 | 12 36 1 2 | 113 194 | (-) 96945 | -0.004357 |
|
||
| 2 1 3 2 | 15 39 1 2 | 116 197 | (-) 97389 | -0.005750 |
|
||
| 2 1 3 2 | 1 40 2 2 | 125 198 | (-) 97545 | 0.005104 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9572
|
||
|
||
|
||
Printed all single excitations greater than 0.198974
|
||
|
||
|
||
Printed all double excitations greater than 0.004046
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9373 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6454 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2877 % / 1.0668 %
|
||
|
||
||T1||/||T2|| : 8.5338
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 182 | | 0.802785 |
|
||
| 1 3 | 3 2 | 183 | | -0.556941 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | 0.029701 |
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.035325 |
|
||
| 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | 0.025686 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9785
|
||
|
||
|
||
Printed all single excitations greater than 0.198641
|
||
|
||
|
||
Printed all double excitations greater than 0.023277
|
||
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= 0.475436
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.346162 9.419544
|
||
2 0.401346 10.921179
|
||
3 0.475435 12.937246
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -459.944839163039148
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4195 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6875 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2902 % / 1.0222 %
|
||
|
||
||T1||/||T2|| : 8.6713
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.911784 |
|
||
| 1 3 | 2 2 | 182 | | 0.225281 |
|
||
| 1 3 | 4 2 | 184 | | 0.284479 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | 0.036413 |
|
||
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | 0.030784 |
|
||
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | 0.024576 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9828
|
||
|
||
|
||
Printed all single excitations greater than 0.198683
|
||
|
||
|
||
Printed all double excitations greater than 0.022913
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9212 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9769 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2022 % / 0.8209 %
|
||
|
||
||T1||/||T2|| : 9.8357
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | -0.289158 |
|
||
| 1 3 | 2 2 | 182 | | 0.505150 |
|
||
| 1 3 | 3 2 | 183 | | 0.755628 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.005480 |
|
||
| 3 1 1 1 | 23 1 3 4 | 69 130 | (-) 28836 | -0.004515 |
|
||
| 3 1 1 1 | 1 1 4 4 | 70 130 | (-) 28837 | -0.005124 |
|
||
| 3 1 1 1 | 2 1 4 4 | 71 130 | (-) 28838 | 0.004964 |
|
||
| 3 1 1 1 | 6 1 4 4 | 75 130 | (-) 28842 | -0.005023 |
|
||
| 3 1 1 1 | 20 2 2 4 | 43 131 | (-) 29033 | 0.004297 |
|
||
| 3 1 1 1 | 10 3 1 5 | 10 175 | (-) 38812 | -0.005626 |
|
||
| 3 1 1 1 | 11 3 1 5 | 11 175 | (+) 38813 | 0.004413 |
|
||
| 3 1 1 1 | 11 3 1 5 | 11 175 | (-) 38813 | 0.009532 |
|
||
| 3 1 1 1 | 12 3 1 5 | 12 175 | (+) 38814 | 0.006247 |
|
||
| 3 1 1 1 | 12 3 1 5 | 12 175 | (-) 38814 | 0.014346 |
|
||
| 3 1 1 1 | 8 3 3 5 | 54 175 | (-) 38856 | 0.005491 |
|
||
| 3 1 1 1 | 9 3 3 5 | 55 175 | (-) 38857 | 0.009249 |
|
||
| 3 1 1 1 | 3 4 5 5 | 95 176 | (-) 39120 | -0.005491 |
|
||
| 3 1 1 1 | 4 4 5 5 | 96 176 | (-) 39121 | -0.007665 |
|
||
| 4 1 2 1 | 4 10 2 3 | 130 96 | (-) 21315 | -0.004220 |
|
||
| 1 1 3 1 | 1 43 1 3 | 138 129 | (-) 28682 | -0.007692 |
|
||
| 1 1 3 1 | 2 43 1 3 | 139 129 | (+) 28683 | -0.005269 |
|
||
| 1 1 3 1 | 2 43 1 3 | 139 129 | (-) 28683 | -0.011059 |
|
||
| 1 1 3 1 | 1 43 2 3 | 181 129 | (-) 28725 | -0.005482 |
|
||
| 1 1 3 1 | 2 43 2 3 | 182 129 | (-) 28726 | -0.008026 |
|
||
| 1 1 3 1 | 30 4 1 4 | 167 133 | (-) 29603 | 0.004558 |
|
||
| 1 1 3 1 | 31 4 1 4 | 168 133 | (-) 29604 | 0.006687 |
|
||
| 1 1 3 1 | 28 3 1 5 | 165 175 | (-) 38967 | 0.004341 |
|
||
| 1 1 3 1 | 29 3 1 5 | 166 175 | (-) 38968 | 0.004666 |
|
||
| 1 1 3 1 | 30 3 1 5 | 167 175 | (-) 38969 | -0.005882 |
|
||
| 1 1 3 1 | 34 3 1 5 | 171 175 | (-) 38973 | 0.004053 |
|
||
| 3 2 1 2 | 20 11 4 2 | 89 249 | (-) 55393 | -0.005672 |
|
||
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.012911 |
|
||
| 3 2 1 2 | 19 12 1 2 | 19 250 | (-) 55546 | -0.006333 |
|
||
| 3 2 1 2 | 21 12 1 2 | 21 250 | (-) 55548 | 0.006269 |
|
||
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | 0.012144 |
|
||
| 3 2 1 2 | 13 13 3 2 | 59 251 | (-) 55809 | -0.005957 |
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.015217 |
|
||
| 3 2 1 2 | 12 13 5 2 | 104 251 | (-) 55854 | 0.005736 |
|
||
| 3 2 1 2 | 13 13 5 2 | 105 251 | (-) 55855 | -0.006118 |
|
||
| 3 2 1 2 | 8 14 2 2 | 31 252 | (-) 56004 | 0.010040 |
|
||
| 3 2 1 2 | 11 14 2 2 | 34 252 | (-) 56007 | 0.009914 |
|
||
| 3 2 1 2 | 12 14 2 2 | 35 252 | (-) 56008 | -0.006263 |
|
||
| 3 2 1 2 | 16 14 2 2 | 39 252 | (-) 56012 | -0.006011 |
|
||
| 3 2 1 2 | 17 14 2 2 | 40 252 | (-) 56013 | -0.004378 |
|
||
| 3 2 1 2 | 5 14 4 2 | 74 252 | (+) 56047 | 0.009935 |
|
||
| 3 2 1 2 | 6 14 4 2 | 75 252 | (+) 56048 | -0.009855 |
|
||
| 3 2 1 2 | 6 14 4 2 | 75 252 | (-) 56048 | 0.007061 |
|
||
| 3 2 1 2 | 9 14 4 2 | 78 252 | (-) 56051 | -0.005281 |
|
||
| 3 2 1 2 | 10 14 4 2 | 79 252 | (-) 56052 | 0.008255 |
|
||
| 3 2 1 2 | 11 14 4 2 | 80 252 | (-) 56053 | -0.004708 |
|
||
| 3 2 1 2 | 16 14 4 2 | 85 252 | (-) 56058 | -0.004553 |
|
||
| 3 2 1 2 | 17 14 4 2 | 86 252 | (-) 56059 | 0.006073 |
|
||
| 3 2 1 2 | 20 17 1 2 | 20 255 | (-) 56662 | 0.005491 |
|
||
| 3 2 1 2 | 21 17 1 2 | 21 255 | (-) 56663 | 0.009249 |
|
||
| 3 2 1 2 | 14 18 3 2 | 60 256 | (+) 56925 | 0.004413 |
|
||
| 3 2 1 2 | 16 18 3 2 | 62 256 | (+) 56927 | -0.004599 |
|
||
| 3 2 1 2 | 11 18 5 2 | 103 256 | (-) 56968 | 0.005500 |
|
||
| 3 2 1 2 | 14 18 5 2 | 106 256 | (-) 56971 | 0.005356 |
|
||
| 3 2 1 2 | 3 21 3 2 | 49 259 | (+) 57583 | 0.005232 |
|
||
| 3 2 1 2 | 3 21 3 2 | 49 259 | (-) 57583 | -0.004754 |
|
||
| 3 2 1 2 | 4 21 3 2 | 50 259 | (+) 57584 | 0.006517 |
|
||
| 3 2 1 2 | 4 21 3 2 | 50 259 | (-) 57584 | -0.004393 |
|
||
| 3 2 1 2 | 5 21 3 2 | 51 259 | (-) 57585 | -0.005910 |
|
||
| 3 2 1 2 | 23 21 5 2 | 115 259 | (-) 57649 | 0.007666 |
|
||
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.004611 |
|
||
| 4 2 2 2 | 5 11 2 2 | 131 249 | (-) 55435 | 0.008309 |
|
||
| 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | 0.006291 |
|
||
| 4 2 2 2 | 7 17 2 2 | 133 255 | (-) 56775 | -0.004328 |
|
||
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.014561 |
|
||
| 1 2 3 2 | 16 11 2 2 | 196 249 | (-) 55500 | -0.007988 |
|
||
| 1 2 3 2 | 18 11 2 2 | 198 249 | (-) 55502 | 0.006555 |
|
||
| 1 2 3 2 | 33 12 1 2 | 170 250 | (-) 55697 | 0.007419 |
|
||
| 1 2 3 2 | 36 12 1 2 | 173 250 | (-) 55700 | 0.006559 |
|
||
| 1 2 3 2 | 37 12 1 2 | 174 250 | (-) 55701 | -0.004050 |
|
||
| 1 2 3 2 | 35 12 2 2 | 215 250 | (-) 55742 | -0.008899 |
|
||
| 1 2 3 2 | 36 12 2 2 | 216 250 | (-) 55743 | -0.004534 |
|
||
| 1 2 3 2 | 39 12 2 2 | 219 250 | (-) 55746 | -0.007208 |
|
||
| 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | 0.016715 |
|
||
| 1 2 3 2 | 5 14 1 2 | 142 252 | (-) 56115 | 0.004140 |
|
||
| 1 2 3 2 | 6 14 1 2 | 143 252 | (-) 56116 | -0.008563 |
|
||
| 1 2 3 2 | 8 14 1 2 | 145 252 | (-) 56118 | 0.005750 |
|
||
| 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | 0.017069 |
|
||
| 1 2 3 2 | 8 14 2 2 | 188 252 | (-) 56161 | 0.009394 |
|
||
| 1 2 3 2 | 9 14 2 2 | 189 252 | (-) 56162 | -0.006951 |
|
||
| 1 2 3 2 | 11 14 2 2 | 191 252 | (-) 56164 | -0.005750 |
|
||
| 1 2 3 2 | 12 14 2 2 | 192 252 | (-) 56165 | -0.005518 |
|
||
| 1 2 3 2 | 21 15 1 2 | 158 253 | (+) 56354 | 0.006305 |
|
||
| 1 2 3 2 | 23 15 1 2 | 160 253 | (+) 56356 | -0.005461 |
|
||
| 1 2 3 2 | 26 15 1 2 | 163 253 | (-) 56359 | 0.004132 |
|
||
| 1 2 3 2 | 19 16 2 2 | 199 254 | (-) 56618 | -0.005626 |
|
||
| 1 2 3 2 | 20 16 2 2 | 200 254 | (+) 56619 | 0.004413 |
|
||
| 1 2 3 2 | 20 16 2 2 | 200 254 | (-) 56619 | 0.009532 |
|
||
| 1 2 3 2 | 21 16 2 2 | 201 254 | (+) 56620 | 0.006247 |
|
||
| 1 2 3 2 | 21 16 2 2 | 201 254 | (-) 56620 | 0.014346 |
|
||
| 1 2 3 2 | 23 16 2 2 | 203 254 | (-) 56622 | -0.006669 |
|
||
| 1 2 3 2 | 33 18 1 2 | 170 256 | (-) 57035 | -0.004298 |
|
||
| 1 2 3 2 | 36 18 2 2 | 216 256 | (-) 57081 | -0.004884 |
|
||
| 1 2 3 2 | 7 19 2 2 | 187 257 | (+) 57275 | 0.004532 |
|
||
| 1 2 3 2 | 24 21 1 2 | 161 259 | (-) 57695 | 0.006642 |
|
||
| 1 2 3 2 | 37 23 1 2 | 174 261 | (-) 58154 | 0.005491 |
|
||
| 1 2 3 2 | 38 23 1 2 | 175 261 | (-) 58155 | 0.007665 |
|
||
| 3 3 1 3 | 2 5 2 1 | 25 266 | (-) 59120 | 0.004266 |
|
||
| 4 2 1 1 | 11 6 2 3 | 22 52 | (-) 75980 | 0.004050 |
|
||
| 4 2 1 1 | 1 6 3 3 | 23 52 | (-) 75981 | 0.006263 |
|
||
| 3 2 2 1 | 20 6 1 3 | 75 52 | (-) 76033 | 0.006669 |
|
||
| 3 2 2 1 | 21 7 2 3 | 99 53 | (-) 76204 | -0.004378 |
|
||
| 2 2 3 1 | 23 22 1 3 | 124 68 | (-) 78434 | 0.005281 |
|
||
| 4 1 1 2 | 1 13 1 1 | 1 128 | (-) 87131 | -0.005750 |
|
||
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | -0.009823 |
|
||
| 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | 0.008082 |
|
||
| 4 1 1 2 | 8 32 3 2 | 30 190 | (+) 96274 | 0.006713 |
|
||
| 4 1 1 2 | 10 32 3 2 | 32 190 | (+) 96276 | -0.006738 |
|
||
| 4 1 1 2 | 10 32 3 2 | 32 190 | (-) 96276 | 0.005729 |
|
||
| 4 1 1 2 | 11 32 3 2 | 33 190 | (+) 96277 | -0.004933 |
|
||
| 4 1 1 2 | 6 33 4 2 | 39 191 | (-) 96430 | 0.005331 |
|
||
| 4 1 1 2 | 2 35 4 2 | 35 193 | (+) 96720 | 0.004952 |
|
||
| 4 1 1 2 | 4 35 4 2 | 37 193 | (-) 96722 | -0.005740 |
|
||
| 4 1 1 2 | 3 41 5 2 | 47 199 | (-) 97614 | 0.004049 |
|
||
| 3 1 2 2 | 4 32 2 2 | 82 190 | (-) 96326 | -0.005245 |
|
||
| 3 1 2 2 | 9 35 2 2 | 87 193 | (-) 96772 | 0.004186 |
|
||
| 2 1 3 2 | 13 5 1 1 | 114 120 | (+) 86068 | -0.006738 |
|
||
| 2 1 3 2 | 9 31 1 2 | 110 189 | (-) 96207 | 0.004354 |
|
||
| 2 1 3 2 | 3 33 1 2 | 104 191 | (+) 96495 | -0.006222 |
|
||
| 2 1 3 2 | 7 33 1 2 | 108 191 | (-) 96499 | 0.005275 |
|
||
| 2 1 3 2 | 8 33 1 2 | 109 191 | (+) 96500 | -0.005314 |
|
||
| 2 1 3 2 | 10 33 1 2 | 111 191 | (+) 96502 | 0.006679 |
|
||
| 2 1 3 2 | 14 34 1 2 | 115 192 | (-) 96653 | -0.005204 |
|
||
| 2 1 3 2 | 8 36 1 2 | 109 194 | (+) 96941 | 0.005129 |
|
||
| 2 1 3 2 | 10 36 1 2 | 111 194 | (+) 96943 | -0.004251 |
|
||
| 2 1 3 2 | 12 36 1 2 | 113 194 | (-) 96945 | -0.004357 |
|
||
| 2 1 3 2 | 15 39 1 2 | 116 197 | (-) 97389 | -0.005750 |
|
||
| 2 1 3 2 | 1 40 2 2 | 125 198 | (-) 97545 | 0.005104 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9572
|
||
|
||
|
||
Printed all single excitations greater than 0.198974
|
||
|
||
|
||
Printed all double excitations greater than 0.004046
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9372 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6454 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2877 % / 1.0668 %
|
||
|
||
||T1||/||T2|| : 8.5338
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 182 | | 0.802782 |
|
||
| 1 3 | 3 2 | 183 | | -0.556945 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | 0.029701 |
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.035325 |
|
||
| 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | 0.025686 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9785
|
||
|
||
|
||
Printed all single excitations greater than 0.198641
|
||
|
||
|
||
Printed all double excitations greater than 0.023277
|
||
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= 0.401346
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.346232 9.421443
|
||
2 0.401416 10.923080
|
||
|
||
Converged root to diff. -0.000070 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -460.018858413338080
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4214 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6954 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2881 % / 1.0165 %
|
||
|
||
||T1||/||T2|| : 8.6979
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.911862 |
|
||
| 1 3 | 2 2 | 182 | | 0.225247 |
|
||
| 1 3 | 4 2 | 184 | | 0.284423 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | 0.036227 |
|
||
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | 0.030583 |
|
||
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | 0.024389 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9828
|
||
|
||
|
||
Printed all single excitations greater than 0.198691
|
||
|
||
|
||
Printed all double excitations greater than 0.022844
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9231 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9809 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2011 % / 0.8180 %
|
||
|
||
||T1||/||T2|| : 9.8550
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | -0.289113 |
|
||
| 1 3 | 2 2 | 182 | | 0.505195 |
|
||
| 1 3 | 3 2 | 183 | | 0.755647 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.005469 |
|
||
| 3 1 1 1 | 23 1 3 4 | 69 130 | (-) 28836 | -0.004504 |
|
||
| 3 1 1 1 | 1 1 4 4 | 70 130 | (-) 28837 | -0.005117 |
|
||
| 3 1 1 1 | 2 1 4 4 | 71 130 | (-) 28838 | 0.004956 |
|
||
| 3 1 1 1 | 6 1 4 4 | 75 130 | (-) 28842 | -0.005019 |
|
||
| 3 1 1 1 | 20 2 2 4 | 43 131 | (-) 29033 | 0.004293 |
|
||
| 3 1 1 1 | 10 3 1 5 | 10 175 | (-) 38812 | -0.005613 |
|
||
| 3 1 1 1 | 11 3 1 5 | 11 175 | (+) 38813 | 0.004408 |
|
||
| 3 1 1 1 | 11 3 1 5 | 11 175 | (-) 38813 | 0.009519 |
|
||
| 3 1 1 1 | 12 3 1 5 | 12 175 | (+) 38814 | 0.006238 |
|
||
| 3 1 1 1 | 12 3 1 5 | 12 175 | (-) 38814 | 0.014327 |
|
||
| 3 1 1 1 | 8 3 3 5 | 54 175 | (-) 38856 | 0.005481 |
|
||
| 3 1 1 1 | 9 3 3 5 | 55 175 | (-) 38857 | 0.009234 |
|
||
| 3 1 1 1 | 3 4 5 5 | 95 176 | (-) 39120 | -0.005491 |
|
||
| 3 1 1 1 | 4 4 5 5 | 96 176 | (-) 39121 | -0.007663 |
|
||
| 4 1 2 1 | 4 10 2 3 | 130 96 | (-) 21315 | -0.004217 |
|
||
| 1 1 3 1 | 1 43 1 3 | 138 129 | (-) 28682 | -0.007681 |
|
||
| 1 1 3 1 | 2 43 1 3 | 139 129 | (+) 28683 | -0.005259 |
|
||
| 1 1 3 1 | 2 43 1 3 | 139 129 | (-) 28683 | -0.011042 |
|
||
| 1 1 3 1 | 1 43 2 3 | 181 129 | (-) 28725 | -0.005475 |
|
||
| 1 1 3 1 | 2 43 2 3 | 182 129 | (-) 28726 | -0.008013 |
|
||
| 1 1 3 1 | 30 4 1 4 | 167 133 | (-) 29603 | 0.004557 |
|
||
| 1 1 3 1 | 31 4 1 4 | 168 133 | (-) 29604 | 0.006685 |
|
||
| 1 1 3 1 | 28 3 1 5 | 165 175 | (-) 38967 | 0.004326 |
|
||
| 1 1 3 1 | 29 3 1 5 | 166 175 | (-) 38968 | 0.004656 |
|
||
| 1 1 3 1 | 30 3 1 5 | 167 175 | (-) 38969 | -0.005873 |
|
||
| 1 1 3 1 | 34 3 1 5 | 171 175 | (-) 38973 | 0.004050 |
|
||
| 3 2 1 2 | 20 11 4 2 | 89 249 | (-) 55393 | -0.005661 |
|
||
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.012835 |
|
||
| 3 2 1 2 | 19 12 1 2 | 19 250 | (-) 55546 | -0.006306 |
|
||
| 3 2 1 2 | 21 12 1 2 | 21 250 | (-) 55548 | 0.006259 |
|
||
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | 0.012091 |
|
||
| 3 2 1 2 | 13 13 3 2 | 59 251 | (-) 55809 | -0.005949 |
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.015170 |
|
||
| 3 2 1 2 | 12 13 5 2 | 104 251 | (-) 55854 | 0.005725 |
|
||
| 3 2 1 2 | 13 13 5 2 | 105 251 | (-) 55855 | -0.006113 |
|
||
| 3 2 1 2 | 8 14 2 2 | 31 252 | (-) 56004 | 0.010018 |
|
||
| 3 2 1 2 | 11 14 2 2 | 34 252 | (-) 56007 | 0.009903 |
|
||
| 3 2 1 2 | 12 14 2 2 | 35 252 | (-) 56008 | -0.006254 |
|
||
| 3 2 1 2 | 16 14 2 2 | 39 252 | (-) 56012 | -0.006008 |
|
||
| 3 2 1 2 | 17 14 2 2 | 40 252 | (-) 56013 | -0.004376 |
|
||
| 3 2 1 2 | 5 14 4 2 | 74 252 | (+) 56047 | 0.009882 |
|
||
| 3 2 1 2 | 6 14 4 2 | 75 252 | (+) 56048 | -0.009809 |
|
||
| 3 2 1 2 | 6 14 4 2 | 75 252 | (-) 56048 | 0.007038 |
|
||
| 3 2 1 2 | 9 14 4 2 | 78 252 | (-) 56051 | -0.005272 |
|
||
| 3 2 1 2 | 10 14 4 2 | 79 252 | (-) 56052 | 0.008242 |
|
||
| 3 2 1 2 | 11 14 4 2 | 80 252 | (-) 56053 | -0.004701 |
|
||
| 3 2 1 2 | 16 14 4 2 | 85 252 | (-) 56058 | -0.004552 |
|
||
| 3 2 1 2 | 17 14 4 2 | 86 252 | (-) 56059 | 0.006071 |
|
||
| 3 2 1 2 | 20 17 1 2 | 20 255 | (-) 56662 | 0.005481 |
|
||
| 3 2 1 2 | 21 17 1 2 | 21 255 | (-) 56663 | 0.009234 |
|
||
| 3 2 1 2 | 14 18 3 2 | 60 256 | (+) 56925 | 0.004405 |
|
||
| 3 2 1 2 | 16 18 3 2 | 62 256 | (+) 56927 | -0.004593 |
|
||
| 3 2 1 2 | 11 18 5 2 | 103 256 | (-) 56968 | 0.005487 |
|
||
| 3 2 1 2 | 14 18 5 2 | 106 256 | (-) 56971 | 0.005347 |
|
||
| 3 2 1 2 | 3 21 3 2 | 49 259 | (+) 57583 | 0.005221 |
|
||
| 3 2 1 2 | 3 21 3 2 | 49 259 | (-) 57583 | -0.004745 |
|
||
| 3 2 1 2 | 4 21 3 2 | 50 259 | (+) 57584 | 0.006505 |
|
||
| 3 2 1 2 | 4 21 3 2 | 50 259 | (-) 57584 | -0.004385 |
|
||
| 3 2 1 2 | 5 21 3 2 | 51 259 | (-) 57585 | -0.005903 |
|
||
| 3 2 1 2 | 23 21 5 2 | 115 259 | (-) 57649 | 0.007652 |
|
||
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.004575 |
|
||
| 4 2 2 2 | 5 11 2 2 | 131 249 | (-) 55435 | 0.008266 |
|
||
| 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | 0.006265 |
|
||
| 4 2 2 2 | 7 17 2 2 | 133 255 | (-) 56775 | -0.004322 |
|
||
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.014468 |
|
||
| 1 2 3 2 | 16 11 2 2 | 196 249 | (-) 55500 | -0.007947 |
|
||
| 1 2 3 2 | 18 11 2 2 | 198 249 | (-) 55502 | 0.006543 |
|
||
| 1 2 3 2 | 33 12 1 2 | 170 250 | (-) 55697 | 0.007403 |
|
||
| 1 2 3 2 | 36 12 1 2 | 173 250 | (-) 55700 | 0.006550 |
|
||
| 1 2 3 2 | 37 12 1 2 | 174 250 | (-) 55701 | -0.004044 |
|
||
| 1 2 3 2 | 35 12 2 2 | 215 250 | (-) 55742 | -0.008869 |
|
||
| 1 2 3 2 | 36 12 2 2 | 216 250 | (-) 55743 | -0.004520 |
|
||
| 1 2 3 2 | 39 12 2 2 | 219 250 | (-) 55746 | -0.007198 |
|
||
| 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | 0.016655 |
|
||
| 1 2 3 2 | 5 14 1 2 | 142 252 | (-) 56115 | 0.004133 |
|
||
| 1 2 3 2 | 6 14 1 2 | 143 252 | (-) 56116 | -0.008552 |
|
||
| 1 2 3 2 | 8 14 1 2 | 145 252 | (-) 56118 | 0.005748 |
|
||
| 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | 0.017026 |
|
||
| 1 2 3 2 | 8 14 2 2 | 188 252 | (-) 56161 | 0.009380 |
|
||
| 1 2 3 2 | 9 14 2 2 | 189 252 | (-) 56162 | -0.006946 |
|
||
| 1 2 3 2 | 11 14 2 2 | 191 252 | (-) 56164 | -0.005748 |
|
||
| 1 2 3 2 | 12 14 2 2 | 192 252 | (-) 56165 | -0.005516 |
|
||
| 1 2 3 2 | 21 15 1 2 | 158 253 | (+) 56354 | 0.006280 |
|
||
| 1 2 3 2 | 23 15 1 2 | 160 253 | (+) 56356 | -0.005446 |
|
||
| 1 2 3 2 | 26 15 1 2 | 163 253 | (-) 56359 | 0.004129 |
|
||
| 1 2 3 2 | 19 16 2 2 | 199 254 | (-) 56618 | -0.005613 |
|
||
| 1 2 3 2 | 20 16 2 2 | 200 254 | (+) 56619 | 0.004408 |
|
||
| 1 2 3 2 | 20 16 2 2 | 200 254 | (-) 56619 | 0.009519 |
|
||
| 1 2 3 2 | 21 16 2 2 | 201 254 | (+) 56620 | 0.006238 |
|
||
| 1 2 3 2 | 21 16 2 2 | 201 254 | (-) 56620 | 0.014327 |
|
||
| 1 2 3 2 | 23 16 2 2 | 203 254 | (-) 56622 | -0.006664 |
|
||
| 1 2 3 2 | 33 18 1 2 | 170 256 | (-) 57035 | -0.004289 |
|
||
| 1 2 3 2 | 36 18 2 2 | 216 256 | (-) 57081 | -0.004876 |
|
||
| 1 2 3 2 | 7 19 2 2 | 187 257 | (+) 57275 | 0.004523 |
|
||
| 1 2 3 2 | 24 21 1 2 | 161 259 | (-) 57695 | 0.006632 |
|
||
| 1 2 3 2 | 37 23 1 2 | 174 261 | (-) 58154 | 0.005491 |
|
||
| 1 2 3 2 | 38 23 1 2 | 175 261 | (-) 58155 | 0.007663 |
|
||
| 3 3 1 3 | 2 5 2 1 | 25 266 | (-) 59120 | 0.004262 |
|
||
| 4 2 1 1 | 11 6 2 3 | 22 52 | (-) 75980 | 0.004044 |
|
||
| 4 2 1 1 | 1 6 3 3 | 23 52 | (-) 75981 | 0.006254 |
|
||
| 3 2 2 1 | 20 6 1 3 | 75 52 | (-) 76033 | 0.006664 |
|
||
| 3 2 2 1 | 21 7 2 3 | 99 53 | (-) 76204 | -0.004376 |
|
||
| 2 2 3 1 | 23 22 1 3 | 124 68 | (-) 78434 | 0.005272 |
|
||
| 4 1 1 2 | 1 13 1 1 | 1 128 | (-) 87131 | -0.005748 |
|
||
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | -0.009747 |
|
||
| 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | 0.008041 |
|
||
| 4 1 1 2 | 8 32 3 2 | 30 190 | (+) 96274 | 0.006686 |
|
||
| 4 1 1 2 | 10 32 3 2 | 32 190 | (+) 96276 | -0.006718 |
|
||
| 4 1 1 2 | 10 32 3 2 | 32 190 | (-) 96276 | 0.005712 |
|
||
| 4 1 1 2 | 11 32 3 2 | 33 190 | (+) 96277 | -0.004913 |
|
||
| 4 1 1 2 | 6 33 4 2 | 39 191 | (-) 96430 | 0.005323 |
|
||
| 4 1 1 2 | 2 35 4 2 | 35 193 | (+) 96720 | 0.004940 |
|
||
| 4 1 1 2 | 4 35 4 2 | 37 193 | (-) 96722 | -0.005732 |
|
||
| 4 1 1 2 | 3 41 5 2 | 47 199 | (-) 97614 | 0.004046 |
|
||
| 3 1 2 2 | 4 32 2 2 | 82 190 | (-) 96326 | -0.005231 |
|
||
| 3 1 2 2 | 9 35 2 2 | 87 193 | (-) 96772 | 0.004181 |
|
||
| 2 1 3 2 | 13 5 1 1 | 114 120 | (+) 86068 | -0.006718 |
|
||
| 2 1 3 2 | 9 31 1 2 | 110 189 | (-) 96207 | 0.004341 |
|
||
| 2 1 3 2 | 3 33 1 2 | 104 191 | (+) 96495 | -0.006187 |
|
||
| 2 1 3 2 | 7 33 1 2 | 108 191 | (-) 96499 | 0.005265 |
|
||
| 2 1 3 2 | 8 33 1 2 | 109 191 | (+) 96500 | -0.005303 |
|
||
| 2 1 3 2 | 10 33 1 2 | 111 191 | (+) 96502 | 0.006665 |
|
||
| 2 1 3 2 | 14 34 1 2 | 115 192 | (-) 96653 | -0.005196 |
|
||
| 2 1 3 2 | 8 36 1 2 | 109 194 | (+) 96941 | 0.005116 |
|
||
| 2 1 3 2 | 10 36 1 2 | 111 194 | (+) 96943 | -0.004244 |
|
||
| 2 1 3 2 | 12 36 1 2 | 113 194 | (-) 96945 | -0.004351 |
|
||
| 2 1 3 2 | 15 39 1 2 | 116 197 | (-) 97389 | -0.005748 |
|
||
| 2 1 3 2 | 1 40 2 2 | 125 198 | (-) 97545 | 0.005101 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9572
|
||
|
||
|
||
Printed all single excitations greater than 0.198978
|
||
|
||
|
||
Printed all double excitations greater than 0.004038
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.346232
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.346282 9.422809
|
||
|
||
Converged root to diff. -0.000050 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -460.073992355369683
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4228 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7005 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2867 % / 1.0127 %
|
||
|
||
||T1||/||T2|| : 8.7151
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.911914 |
|
||
| 1 3 | 2 2 | 182 | | 0.225219 |
|
||
| 1 3 | 4 2 | 184 | | 0.284385 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | 0.036115 |
|
||
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | 0.030465 |
|
||
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | 0.024281 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9829
|
||
|
||
|
||
Printed all single excitations greater than 0.198696
|
||
|
||
|
||
Printed all double excitations greater than 0.022799
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 95005
|
||
Converging for 3 roots.
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.558996
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5157693102 14.0347968646
|
||
2 0.5194649429 14.1353601436
|
||
3 0.5579854220 15.1835557024
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -459.904504920691409
|
||
@@ 4 2 -459.900809288074640
|
||
@@ 4 3 -459.862288808898086
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0348 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3570 %
|
||
|
||
Double Excitation Contribution : 4.6430 %
|
||
|
||
||T1||/||T2|| : 4.5319
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.687132 |
|
||
| 3 2 | 1 2 | 79 | | 0.687132 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.063920 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.056326 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.056326 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.063920 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9792
|
||
|
||
Printed all single excitations greater than 0.195302
|
||
|
||
Printed all double excitations greater than 0.043095
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1354 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5299 %
|
||
|
||
Double Excitation Contribution : 4.4701 %
|
||
|
||
||T1||/||T2|| : 4.6229
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.687563 |
|
||
| 3 2 | 1 2 | 79 | | -0.687563 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.053729 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.053729 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.053729 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.053729 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9783
|
||
|
||
Printed all single excitations greater than 0.195479
|
||
|
||
Printed all double excitations greater than 0.042285
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1836 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8738 %
|
||
|
||
Double Excitation Contribution : 4.1262 %
|
||
|
||
||T1||/||T2|| : 4.8203
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 2 2 | 126 | | 0.687044 |
|
||
| 3 2 | 2 2 | 80 | | -0.687049 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | 0.009817 |
|
||
| 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | -0.011110 |
|
||
| 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | -0.009817 |
|
||
| 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | 0.011110 |
|
||
| 1 2 3 1 | 23 2 1 4 | 160 71 | 15770 | 0.010932 |
|
||
| 1 2 3 1 | 24 2 1 4 | 161 71 | 15771 | 0.012337 |
|
||
| 1 2 3 1 | 25 2 1 4 | 162 71 | 15772 | 0.016400 |
|
||
| 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | 0.033632 |
|
||
| 1 2 3 1 | 27 2 1 4 | 164 71 | 15774 | 0.008738 |
|
||
| 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | 0.016565 |
|
||
| 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | -0.033632 |
|
||
| 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | 0.016565 |
|
||
| 1 2 3 1 | 23 2 1 5 | 160 94 | 20899 | 0.012212 |
|
||
| 1 2 3 1 | 24 2 1 5 | 161 94 | 20900 | 0.009751 |
|
||
| 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | 0.020396 |
|
||
| 1 2 3 1 | 27 2 1 5 | 164 94 | 20903 | 0.009054 |
|
||
| 1 2 3 1 | 32 2 1 5 | 169 94 | 20908 | -0.020246 |
|
||
| 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | -0.020396 |
|
||
| 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | -0.020246 |
|
||
| 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | 0.033632 |
|
||
| 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | 0.020396 |
|
||
| 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | -0.016565 |
|
||
| 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | 0.020246 |
|
||
| 3 1 1 2 | 2 24 4 2 | 71 182 | 40434 | -0.010932 |
|
||
| 3 1 1 2 | 2 24 5 2 | 94 182 | 40457 | -0.012212 |
|
||
| 3 1 1 2 | 2 25 4 2 | 71 183 | 40657 | -0.012337 |
|
||
| 3 1 1 2 | 2 25 5 2 | 94 183 | 40680 | -0.009751 |
|
||
| 3 1 1 2 | 2 26 4 2 | 71 184 | 40880 | -0.016400 |
|
||
| 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | 0.033632 |
|
||
| 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | 0.020396 |
|
||
| 3 1 1 2 | 2 28 4 2 | 71 186 | 41326 | -0.008738 |
|
||
| 3 1 1 2 | 2 28 5 2 | 94 186 | 41349 | -0.009054 |
|
||
| 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | 0.016565 |
|
||
| 3 1 1 2 | 2 33 5 2 | 94 191 | 42464 | -0.020246 |
|
||
| 1 1 3 2 | 23 12 1 1 | 160 127 | 28258 | -0.008343 |
|
||
| 1 1 3 2 | 24 12 1 1 | 161 127 | 28259 | -0.011581 |
|
||
| 1 1 3 2 | 29 12 1 1 | 166 127 | 28264 | -0.016327 |
|
||
| 1 1 3 2 | 35 12 2 1 | 215 127 | 28313 | 0.008207 |
|
||
| 1 1 3 2 | 33 14 2 1 | 213 129 | 28757 | -0.008207 |
|
||
| 1 1 3 2 | 26 24 1 2 | 163 182 | 40526 | -0.008343 |
|
||
| 1 1 3 2 | 33 24 2 2 | 213 182 | 40576 | 0.008343 |
|
||
| 1 1 3 2 | 26 25 1 2 | 163 183 | 40749 | -0.011581 |
|
||
| 1 1 3 2 | 33 25 2 2 | 213 183 | 40799 | 0.011581 |
|
||
| 1 1 3 2 | 23 27 1 2 | 160 185 | 41192 | -0.008343 |
|
||
| 1 1 3 2 | 24 27 1 2 | 161 185 | 41193 | -0.011581 |
|
||
| 1 1 3 2 | 29 27 1 2 | 166 185 | 41198 | -0.016327 |
|
||
| 1 1 3 2 | 32 27 1 2 | 169 185 | 41201 | 0.008207 |
|
||
| 1 1 3 2 | 26 30 1 2 | 163 188 | 41864 | -0.016327 |
|
||
| 1 1 3 2 | 33 30 2 2 | 213 188 | 41914 | 0.016327 |
|
||
| 1 1 3 2 | 26 33 1 2 | 163 191 | 42533 | -0.008207 |
|
||
| 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | -0.012541 |
|
||
| 4 1 1 1 | 3 38 3 4 | 25 167 | 74156 | 0.010204 |
|
||
| 4 1 1 1 | 6 38 3 4 | 28 167 | 74159 | 0.015265 |
|
||
| 4 1 1 1 | 7 38 3 4 | 29 167 | 74160 | 0.011682 |
|
||
| 4 1 1 1 | 8 38 3 4 | 30 167 | 74161 | -0.008495 |
|
||
| 4 1 1 1 | 1 38 4 4 | 34 167 | 74165 | -0.012541 |
|
||
| 4 1 1 1 | 3 38 4 4 | 36 167 | 74167 | 0.008576 |
|
||
| 4 1 1 1 | 4 40 4 4 | 37 169 | 74462 | -0.008451 |
|
||
| 4 1 1 1 | 6 40 4 4 | 39 169 | 74464 | -0.012739 |
|
||
| 4 1 1 1 | 7 40 4 4 | 40 169 | 74465 | -0.015140 |
|
||
| 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | 0.019765 |
|
||
| 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | 0.011263 |
|
||
| 4 1 1 1 | 9 2 3 5 | 31 174 | 75191 | -0.008622 |
|
||
| 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | 0.018646 |
|
||
| 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | -0.013689 |
|
||
| 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | 0.021427 |
|
||
| 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | -0.012399 |
|
||
| 3 1 2 1 | 22 8 1 3 | 77 94 | 63477 | 0.015265 |
|
||
| 3 1 2 1 | 23 36 1 4 | 78 165 | 73915 | -0.009012 |
|
||
| 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | 0.035448 |
|
||
| 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | 0.016150 |
|
||
| 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.014722 |
|
||
| 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | -0.018646 |
|
||
| 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | -0.012703 |
|
||
| 3 1 2 1 | 9 1 1 5 | 64 173 | 75077 | 0.008717 |
|
||
| 3 1 2 1 | 13 5 2 5 | 91 177 | 75692 | 0.009377 |
|
||
| 3 1 2 1 | 14 5 2 5 | 92 177 | 75693 | 0.008570 |
|
||
| 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | -0.021427 |
|
||
| 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | 0.012399 |
|
||
| 2 1 3 1 | 22 8 1 3 | 123 94 | 63523 | -0.015265 |
|
||
| 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | 0.012541 |
|
||
| 2 1 3 1 | 4 37 2 4 | 128 166 | 74112 | 0.011555 |
|
||
| 2 1 3 1 | 5 37 2 4 | 129 166 | 74113 | 0.010483 |
|
||
| 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | 0.018601 |
|
||
| 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | 0.021427 |
|
||
| 2 1 3 1 | 12 37 2 4 | 136 166 | 74120 | -0.009822 |
|
||
| 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | 0.012399 |
|
||
| 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | 0.018823 |
|
||
| 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.010848 |
|
||
| 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | 0.018646 |
|
||
| 2 1 3 1 | 3 40 1 4 | 104 169 | 74529 | 0.010499 |
|
||
| 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | -0.018646 |
|
||
| 2 2 3 2 | 10 23 2 2 | 134 261 | 88083 | 0.009012 |
|
||
| 4 3 1 3 | 2 2 4 1 | 35 263 | 88278 | -0.010204 |
|
||
| 4 3 1 3 | 5 2 4 1 | 38 263 | 88281 | 0.015265 |
|
||
| 4 3 1 3 | 6 2 4 1 | 39 263 | 88282 | -0.011682 |
|
||
| 4 3 1 3 | 7 2 4 1 | 40 263 | 88283 | 0.008495 |
|
||
| 4 3 1 3 | 11 2 4 1 | 44 263 | 88287 | -0.012541 |
|
||
| 4 3 1 3 | 2 2 5 1 | 46 263 | 88289 | -0.008576 |
|
||
| 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | -0.016150 |
|
||
| 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.014722 |
|
||
| 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | 0.018646 |
|
||
| 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | 0.012703 |
|
||
| 4 3 1 3 | 3 4 5 1 | 47 265 | 88584 | 0.008451 |
|
||
| 4 3 1 3 | 5 4 5 1 | 49 265 | 88586 | 0.012739 |
|
||
| 4 3 1 3 | 6 4 5 1 | 50 265 | 88587 | 0.015139 |
|
||
| 4 3 1 3 | 2 5 2 1 | 13 266 | 88697 | -0.010499 |
|
||
| 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | -0.018646 |
|
||
| 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | 0.018646 |
|
||
| 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | 0.013689 |
|
||
| 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | -0.018823 |
|
||
| 3 3 2 3 | 19 8 1 1 | 74 269 | 89199 | -0.008717 |
|
||
| 3 3 2 3 | 23 12 2 1 | 101 273 | 89814 | -0.009377 |
|
||
| 2 3 3 3 | 14 1 2 1 | 138 262 | 88234 | -0.011555 |
|
||
| 2 3 3 3 | 15 1 2 1 | 139 262 | 88235 | -0.010483 |
|
||
| 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | -0.018601 |
|
||
| 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | 0.021427 |
|
||
| 2 3 3 3 | 22 1 2 1 | 146 262 | 88242 | 0.009822 |
|
||
| 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | 0.012399 |
|
||
| 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.010848 |
|
||
| 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | -0.018646 |
|
||
| 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | -0.035448 |
|
||
| 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | -0.019765 |
|
||
| 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | -0.011263 |
|
||
| 2 3 3 3 | 18 8 2 1 | 142 269 | 89267 | 0.008622 |
|
||
| 2 3 3 3 | 1 12 1 1 | 102 273 | 89815 | -0.008569 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9872
|
||
|
||
Printed all single excitations greater than 0.195830
|
||
|
||
Printed all double excitations greater than 0.008125
|
||
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= 0.557985
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.515770 14.034819
|
||
2 0.519466 14.135377
|
||
3 0.557986 15.183578
|
||
|
||
Converged root to diff. -0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -459.862287977255562
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0348 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3570 %
|
||
|
||
Double Excitation Contribution : 4.6430 %
|
||
|
||
||T1||/||T2|| : 4.5319
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.687132 |
|
||
| 3 2 | 1 2 | 79 | | 0.687132 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.063920 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.056326 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.056326 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.063920 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9792
|
||
|
||
Printed all single excitations greater than 0.195302
|
||
|
||
Printed all double excitations greater than 0.043095
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1354 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5299 %
|
||
|
||
Double Excitation Contribution : 4.4701 %
|
||
|
||
||T1||/||T2|| : 4.6229
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.687563 |
|
||
| 3 2 | 1 2 | 79 | | -0.687563 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.053729 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.053729 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.053729 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.053729 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9783
|
||
|
||
Printed all single excitations greater than 0.195479
|
||
|
||
Printed all double excitations greater than 0.042285
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1836 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8738 %
|
||
|
||
Double Excitation Contribution : 4.1262 %
|
||
|
||
||T1||/||T2|| : 4.8203
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 2 2 | 126 | | 0.687044 |
|
||
| 3 2 | 2 2 | 80 | | -0.687049 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | 0.009817 |
|
||
| 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | -0.011110 |
|
||
| 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | -0.009817 |
|
||
| 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | 0.011110 |
|
||
| 1 2 3 1 | 23 2 1 4 | 160 71 | 15770 | 0.010932 |
|
||
| 1 2 3 1 | 24 2 1 4 | 161 71 | 15771 | 0.012337 |
|
||
| 1 2 3 1 | 25 2 1 4 | 162 71 | 15772 | 0.016400 |
|
||
| 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | 0.033632 |
|
||
| 1 2 3 1 | 27 2 1 4 | 164 71 | 15774 | 0.008738 |
|
||
| 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | 0.016565 |
|
||
| 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | -0.033632 |
|
||
| 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | 0.016565 |
|
||
| 1 2 3 1 | 23 2 1 5 | 160 94 | 20899 | 0.012212 |
|
||
| 1 2 3 1 | 24 2 1 5 | 161 94 | 20900 | 0.009751 |
|
||
| 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | 0.020396 |
|
||
| 1 2 3 1 | 27 2 1 5 | 164 94 | 20903 | 0.009054 |
|
||
| 1 2 3 1 | 32 2 1 5 | 169 94 | 20908 | -0.020246 |
|
||
| 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | -0.020396 |
|
||
| 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | -0.020246 |
|
||
| 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | 0.033632 |
|
||
| 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | 0.020396 |
|
||
| 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | -0.016565 |
|
||
| 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | 0.020246 |
|
||
| 3 1 1 2 | 2 24 4 2 | 71 182 | 40434 | -0.010932 |
|
||
| 3 1 1 2 | 2 24 5 2 | 94 182 | 40457 | -0.012212 |
|
||
| 3 1 1 2 | 2 25 4 2 | 71 183 | 40657 | -0.012337 |
|
||
| 3 1 1 2 | 2 25 5 2 | 94 183 | 40680 | -0.009751 |
|
||
| 3 1 1 2 | 2 26 4 2 | 71 184 | 40880 | -0.016400 |
|
||
| 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | 0.033632 |
|
||
| 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | 0.020396 |
|
||
| 3 1 1 2 | 2 28 4 2 | 71 186 | 41326 | -0.008738 |
|
||
| 3 1 1 2 | 2 28 5 2 | 94 186 | 41349 | -0.009054 |
|
||
| 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | 0.016565 |
|
||
| 3 1 1 2 | 2 33 5 2 | 94 191 | 42464 | -0.020246 |
|
||
| 1 1 3 2 | 23 12 1 1 | 160 127 | 28258 | -0.008343 |
|
||
| 1 1 3 2 | 24 12 1 1 | 161 127 | 28259 | -0.011581 |
|
||
| 1 1 3 2 | 29 12 1 1 | 166 127 | 28264 | -0.016327 |
|
||
| 1 1 3 2 | 35 12 2 1 | 215 127 | 28313 | 0.008207 |
|
||
| 1 1 3 2 | 33 14 2 1 | 213 129 | 28757 | -0.008207 |
|
||
| 1 1 3 2 | 26 24 1 2 | 163 182 | 40526 | -0.008343 |
|
||
| 1 1 3 2 | 33 24 2 2 | 213 182 | 40576 | 0.008343 |
|
||
| 1 1 3 2 | 26 25 1 2 | 163 183 | 40749 | -0.011581 |
|
||
| 1 1 3 2 | 33 25 2 2 | 213 183 | 40799 | 0.011581 |
|
||
| 1 1 3 2 | 23 27 1 2 | 160 185 | 41192 | -0.008343 |
|
||
| 1 1 3 2 | 24 27 1 2 | 161 185 | 41193 | -0.011581 |
|
||
| 1 1 3 2 | 29 27 1 2 | 166 185 | 41198 | -0.016327 |
|
||
| 1 1 3 2 | 32 27 1 2 | 169 185 | 41201 | 0.008207 |
|
||
| 1 1 3 2 | 26 30 1 2 | 163 188 | 41864 | -0.016327 |
|
||
| 1 1 3 2 | 33 30 2 2 | 213 188 | 41914 | 0.016327 |
|
||
| 1 1 3 2 | 26 33 1 2 | 163 191 | 42533 | -0.008207 |
|
||
| 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | -0.012541 |
|
||
| 4 1 1 1 | 3 38 3 4 | 25 167 | 74156 | 0.010204 |
|
||
| 4 1 1 1 | 6 38 3 4 | 28 167 | 74159 | 0.015265 |
|
||
| 4 1 1 1 | 7 38 3 4 | 29 167 | 74160 | 0.011682 |
|
||
| 4 1 1 1 | 8 38 3 4 | 30 167 | 74161 | -0.008495 |
|
||
| 4 1 1 1 | 1 38 4 4 | 34 167 | 74165 | -0.012541 |
|
||
| 4 1 1 1 | 3 38 4 4 | 36 167 | 74167 | 0.008576 |
|
||
| 4 1 1 1 | 4 40 4 4 | 37 169 | 74462 | -0.008451 |
|
||
| 4 1 1 1 | 6 40 4 4 | 39 169 | 74464 | -0.012739 |
|
||
| 4 1 1 1 | 7 40 4 4 | 40 169 | 74465 | -0.015140 |
|
||
| 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | 0.019765 |
|
||
| 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | 0.011263 |
|
||
| 4 1 1 1 | 9 2 3 5 | 31 174 | 75191 | -0.008622 |
|
||
| 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | 0.018646 |
|
||
| 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | -0.013689 |
|
||
| 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | 0.021427 |
|
||
| 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | -0.012399 |
|
||
| 3 1 2 1 | 22 8 1 3 | 77 94 | 63477 | 0.015265 |
|
||
| 3 1 2 1 | 23 36 1 4 | 78 165 | 73915 | -0.009012 |
|
||
| 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | 0.035448 |
|
||
| 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | 0.016150 |
|
||
| 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.014722 |
|
||
| 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | -0.018646 |
|
||
| 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | -0.012703 |
|
||
| 3 1 2 1 | 9 1 1 5 | 64 173 | 75077 | 0.008717 |
|
||
| 3 1 2 1 | 13 5 2 5 | 91 177 | 75692 | 0.009377 |
|
||
| 3 1 2 1 | 14 5 2 5 | 92 177 | 75693 | 0.008570 |
|
||
| 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | -0.021427 |
|
||
| 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | 0.012399 |
|
||
| 2 1 3 1 | 22 8 1 3 | 123 94 | 63523 | -0.015265 |
|
||
| 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | 0.012541 |
|
||
| 2 1 3 1 | 4 37 2 4 | 128 166 | 74112 | 0.011555 |
|
||
| 2 1 3 1 | 5 37 2 4 | 129 166 | 74113 | 0.010483 |
|
||
| 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | 0.018601 |
|
||
| 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | 0.021427 |
|
||
| 2 1 3 1 | 12 37 2 4 | 136 166 | 74120 | -0.009822 |
|
||
| 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | 0.012399 |
|
||
| 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | 0.018823 |
|
||
| 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.010848 |
|
||
| 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | 0.018646 |
|
||
| 2 1 3 1 | 3 40 1 4 | 104 169 | 74529 | 0.010499 |
|
||
| 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | -0.018646 |
|
||
| 2 2 3 2 | 10 23 2 2 | 134 261 | 88083 | 0.009012 |
|
||
| 4 3 1 3 | 2 2 4 1 | 35 263 | 88278 | -0.010204 |
|
||
| 4 3 1 3 | 5 2 4 1 | 38 263 | 88281 | 0.015265 |
|
||
| 4 3 1 3 | 6 2 4 1 | 39 263 | 88282 | -0.011682 |
|
||
| 4 3 1 3 | 7 2 4 1 | 40 263 | 88283 | 0.008495 |
|
||
| 4 3 1 3 | 11 2 4 1 | 44 263 | 88287 | -0.012541 |
|
||
| 4 3 1 3 | 2 2 5 1 | 46 263 | 88289 | -0.008576 |
|
||
| 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | -0.016150 |
|
||
| 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.014722 |
|
||
| 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | 0.018646 |
|
||
| 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | 0.012703 |
|
||
| 4 3 1 3 | 3 4 5 1 | 47 265 | 88584 | 0.008451 |
|
||
| 4 3 1 3 | 5 4 5 1 | 49 265 | 88586 | 0.012739 |
|
||
| 4 3 1 3 | 6 4 5 1 | 50 265 | 88587 | 0.015139 |
|
||
| 4 3 1 3 | 2 5 2 1 | 13 266 | 88697 | -0.010499 |
|
||
| 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | -0.018646 |
|
||
| 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | 0.018646 |
|
||
| 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | 0.013689 |
|
||
| 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | -0.018823 |
|
||
| 3 3 2 3 | 19 8 1 1 | 74 269 | 89199 | -0.008717 |
|
||
| 3 3 2 3 | 23 12 2 1 | 101 273 | 89814 | -0.009377 |
|
||
| 2 3 3 3 | 14 1 2 1 | 138 262 | 88234 | -0.011555 |
|
||
| 2 3 3 3 | 15 1 2 1 | 139 262 | 88235 | -0.010483 |
|
||
| 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | -0.018601 |
|
||
| 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | 0.021427 |
|
||
| 2 3 3 3 | 22 1 2 1 | 146 262 | 88242 | 0.009822 |
|
||
| 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | 0.012399 |
|
||
| 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.010848 |
|
||
| 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | -0.018646 |
|
||
| 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | -0.035448 |
|
||
| 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | -0.019765 |
|
||
| 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | -0.011263 |
|
||
| 2 3 3 3 | 18 8 2 1 | 142 269 | 89267 | 0.008622 |
|
||
| 2 3 3 3 | 1 12 1 1 | 102 273 | 89815 | -0.008569 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9872
|
||
|
||
Printed all single excitations greater than 0.195830
|
||
|
||
Printed all double excitations greater than 0.008125
|
||
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= 0.519466
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.515818 14.036115
|
||
2 0.519506 14.136469
|
||
|
||
Converged root to diff. -0.000040 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -459.900768525794831
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0361 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3691 %
|
||
|
||
Double Excitation Contribution : 4.6309 %
|
||
|
||
||T1||/||T2|| : 4.5381
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.687176 |
|
||
| 3 2 | 1 2 | 79 | | 0.687176 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.063820 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.056206 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.056206 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.063820 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9792
|
||
|
||
Printed all single excitations greater than 0.195314
|
||
|
||
Printed all double excitations greater than 0.043039
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1365 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5417 %
|
||
|
||
Double Excitation Contribution : 4.4583 %
|
||
|
||
||T1||/||T2|| : 4.6293
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.687606 |
|
||
| 3 2 | 1 2 | 79 | | -0.687606 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.053605 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.053605 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.053605 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.053605 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9783
|
||
|
||
Printed all single excitations greater than 0.195491
|
||
|
||
Printed all double excitations greater than 0.042229
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.515818
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.515821 14.036192
|
||
|
||
Converged root to diff. -0.000003 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -459.904453641093369
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0362 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3691 %
|
||
|
||
Double Excitation Contribution : 4.6309 %
|
||
|
||
||T1||/||T2|| : 4.5381
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.687176 |
|
||
| 3 2 | 1 2 | 79 | | 0.687176 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.063820 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.056206 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.056206 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.063820 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9792
|
||
|
||
Printed all single excitations greater than 0.195314
|
||
|
||
Printed all double excitations greater than 0.043039
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 189863
|
||
Converging for 3 roots.
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.534489
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5051282606 13.7452391749
|
||
2 0.5203935849 14.1606297798
|
||
3 0.5342336147 14.5372361480
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -459.915145970313233
|
||
@@ 4 2 -459.899880646001293
|
||
@@ 4 3 -459.886040616207083
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7452 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8334 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2179 % / 0.9487 %
|
||
|
||
||T1||/||T2|| : 9.2045
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.697921 |
|
||
| 3 2 | 1 2 | 79 | | 0.697921 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.025826 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.025826 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9877
|
||
|
||
|
||
Printed all single excitations greater than 0.198830
|
||
|
||
|
||
Printed all double excitations greater than 0.021601
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1606 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6178 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2358 % / 1.1464 %
|
||
|
||
||T1||/||T2|| : 8.4468
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | -0.698639 |
|
||
| 3 2 | 1 2 | 79 | | 0.698639 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.031123 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.031123 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9890
|
||
|
||
|
||
Printed all single excitations greater than 0.198613
|
||
|
||
|
||
Printed all double excitations greater than 0.023513
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5372 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0720 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1589 % / 0.7691 %
|
||
|
||
||T1||/||T2|| : 10.3324
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 2 2 | 126 | | 0.694291 |
|
||
| 3 2 | 2 2 | 80 | | 0.694291 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | 0.005372 |
|
||
| 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | -0.005680 |
|
||
| 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | -0.005372 |
|
||
| 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | 0.005680 |
|
||
| 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | 0.004598 |
|
||
| 1 2 3 1 | 24 2 1 4 | 161 71 | (-) 15771 | 0.005217 |
|
||
| 1 2 3 1 | 25 2 1 4 | 162 71 | (-) 15772 | 0.004143 |
|
||
| 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | 0.008401 |
|
||
| 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | 0.005520 |
|
||
| 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | 0.004921 |
|
||
| 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | -0.016944 |
|
||
| 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | 0.008430 |
|
||
| 1 2 3 1 | 26 2 1 5 | 163 94 | (-) 20902 | 0.005586 |
|
||
| 1 2 3 1 | 29 2 1 5 | 166 94 | (-) 20905 | -0.005415 |
|
||
| 1 2 3 1 | 33 2 2 5 | 213 94 | (+) 20952 | 0.004223 |
|
||
| 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | -0.009623 |
|
||
| 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | -0.009674 |
|
||
| 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | 0.004921 |
|
||
| 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | 0.016944 |
|
||
| 3 1 1 2 | 2 12 5 1 | 94 127 | (+) 28192 | 0.004223 |
|
||
| 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | 0.009623 |
|
||
| 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | -0.008430 |
|
||
| 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | 0.009674 |
|
||
| 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | -0.004598 |
|
||
| 3 1 1 2 | 2 25 4 2 | 71 183 | (-) 40657 | -0.005217 |
|
||
| 3 1 1 2 | 2 26 4 2 | 71 184 | (-) 40880 | -0.004143 |
|
||
| 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | 0.008401 |
|
||
| 3 1 1 2 | 2 27 5 2 | 94 185 | (-) 41126 | 0.005586 |
|
||
| 3 1 1 2 | 2 30 5 2 | 94 188 | (-) 41795 | 0.005415 |
|
||
| 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | 0.005520 |
|
||
| 1 1 3 2 | 32 12 1 1 | 169 127 | (-) 28267 | -0.005795 |
|
||
| 1 1 3 2 | 35 12 2 1 | 215 127 | (-) 28313 | 0.003877 |
|
||
| 1 1 3 2 | 26 14 1 1 | 163 129 | (-) 28707 | 0.005352 |
|
||
| 1 1 3 2 | 33 14 2 1 | 213 129 | (-) 28757 | -0.003877 |
|
||
| 1 1 3 2 | 26 24 1 2 | 163 182 | (-) 40526 | 0.004435 |
|
||
| 1 1 3 2 | 26 25 1 2 | 163 183 | (-) 40749 | 0.006127 |
|
||
| 1 1 3 2 | 23 27 1 2 | 160 185 | (+) 41192 | 0.005531 |
|
||
| 1 1 3 2 | 23 27 1 2 | 160 185 | (-) 41192 | 0.004435 |
|
||
| 1 1 3 2 | 24 27 1 2 | 161 185 | (-) 41193 | 0.006127 |
|
||
| 1 1 3 2 | 29 27 1 2 | 166 185 | (-) 41198 | 0.008484 |
|
||
| 1 1 3 2 | 32 27 1 2 | 169 185 | (-) 41201 | -0.004320 |
|
||
| 1 1 3 2 | 35 27 2 2 | 215 185 | (-) 41247 | 0.005352 |
|
||
| 1 1 3 2 | 26 30 1 2 | 163 188 | (+) 41864 | -0.007149 |
|
||
| 1 1 3 2 | 26 30 1 2 | 163 188 | (-) 41864 | 0.008484 |
|
||
| 1 1 3 2 | 24 33 1 2 | 161 191 | (+) 42531 | -0.005487 |
|
||
| 1 1 3 2 | 26 33 1 2 | 163 191 | (-) 42533 | 0.004320 |
|
||
| 1 1 3 2 | 33 33 2 2 | 213 191 | (-) 42583 | -0.005795 |
|
||
| 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | 0.005046 |
|
||
| 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | 0.007626 |
|
||
| 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | 0.005434 |
|
||
| 4 1 1 1 | 6 38 3 4 | 28 167 | (-) 74159 | 0.007926 |
|
||
| 4 1 1 1 | 7 38 3 4 | 29 167 | (-) 74160 | 0.005837 |
|
||
| 4 1 1 1 | 8 38 3 4 | 30 167 | (+) 74161 | 0.004023 |
|
||
| 4 1 1 1 | 8 38 3 4 | 30 167 | (-) 74161 | -0.004332 |
|
||
| 4 1 1 1 | 1 38 4 4 | 34 167 | (-) 74165 | -0.006419 |
|
||
| 4 1 1 1 | 3 38 4 4 | 36 167 | (-) 74167 | 0.004296 |
|
||
| 4 1 1 1 | 4 40 4 4 | 37 169 | (-) 74462 | -0.004285 |
|
||
| 4 1 1 1 | 6 40 4 4 | 39 169 | (+) 74464 | 0.004400 |
|
||
| 4 1 1 1 | 6 40 4 4 | 39 169 | (-) 74464 | -0.006344 |
|
||
| 4 1 1 1 | 7 40 4 4 | 40 169 | (+) 74465 | 0.004269 |
|
||
| 4 1 1 1 | 7 40 4 4 | 40 169 | (-) 74465 | -0.007627 |
|
||
| 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | 0.007275 |
|
||
| 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | 0.005778 |
|
||
| 4 1 1 1 | 9 2 3 5 | 31 174 | (-) 75191 | -0.004477 |
|
||
| 4 1 1 1 | 11 6 5 5 | 55 178 | (-) 75803 | -0.004905 |
|
||
| 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | 0.017529 |
|
||
| 3 1 2 1 | 14 38 2 4 | 92 167 | (-) 74223 | 0.005640 |
|
||
| 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.006890 |
|
||
| 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.006205 |
|
||
| 3 1 2 1 | 18 38 2 4 | 96 167 | (-) 74227 | -0.004355 |
|
||
| 3 1 2 1 | 9 1 1 5 | 64 173 | (+) 75077 | -0.004100 |
|
||
| 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | 0.004582 |
|
||
| 3 1 2 1 | 13 5 2 5 | 91 177 | (-) 75692 | 0.004938 |
|
||
| 3 1 2 1 | 14 5 2 5 | 92 177 | (-) 75693 | 0.004489 |
|
||
| 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | 0.006240 |
|
||
| 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | 0.005863 |
|
||
| 2 1 3 1 | 5 37 2 4 | 129 166 | (-) 74113 | 0.005307 |
|
||
| 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | 0.009435 |
|
||
| 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | 0.006518 |
|
||
| 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | 0.011186 |
|
||
| 2 1 3 1 | 12 37 2 4 | 136 166 | (-) 74120 | -0.005000 |
|
||
| 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | 0.006271 |
|
||
| 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | 0.009488 |
|
||
| 2 1 3 1 | 14 38 2 4 | 138 167 | (+) 74269 | 0.004902 |
|
||
| 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.005472 |
|
||
| 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.009547 |
|
||
| 2 1 3 1 | 3 40 1 4 | 104 169 | (-) 74529 | 0.005190 |
|
||
| 2 1 3 1 | 19 3 2 5 | 143 175 | (-) 75450 | -0.003906 |
|
||
| 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | 0.005046 |
|
||
| 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | 0.007626 |
|
||
| 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | 0.005434 |
|
||
| 4 3 1 3 | 5 2 4 1 | 38 263 | (-) 88281 | -0.007926 |
|
||
| 4 3 1 3 | 6 2 4 1 | 39 263 | (-) 88282 | 0.005837 |
|
||
| 4 3 1 3 | 7 2 4 1 | 40 263 | (+) 88283 | 0.004023 |
|
||
| 4 3 1 3 | 7 2 4 1 | 40 263 | (-) 88283 | -0.004332 |
|
||
| 4 3 1 3 | 11 2 4 1 | 44 263 | (-) 88287 | 0.006419 |
|
||
| 4 3 1 3 | 2 2 5 1 | 46 263 | (-) 88289 | 0.004296 |
|
||
| 4 3 1 3 | 1 3 1 1 | 1 264 | (-) 88391 | 0.005640 |
|
||
| 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.006890 |
|
||
| 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.006205 |
|
||
| 4 3 1 3 | 5 3 1 1 | 5 264 | (-) 88395 | -0.004355 |
|
||
| 4 3 1 3 | 3 4 5 1 | 47 265 | (-) 88584 | -0.004285 |
|
||
| 4 3 1 3 | 5 4 5 1 | 49 265 | (+) 88586 | 0.004400 |
|
||
| 4 3 1 3 | 5 4 5 1 | 49 265 | (-) 88586 | -0.006344 |
|
||
| 4 3 1 3 | 6 4 5 1 | 50 265 | (+) 88587 | 0.004269 |
|
||
| 4 3 1 3 | 6 4 5 1 | 50 265 | (-) 88587 | -0.007627 |
|
||
| 4 3 1 3 | 2 5 2 1 | 13 266 | (-) 88697 | 0.005190 |
|
||
| 4 3 1 3 | 8 11 5 1 | 52 272 | (-) 89618 | -0.003906 |
|
||
| 4 3 1 3 | 8 13 2 1 | 19 274 | (-) 89879 | -0.004905 |
|
||
| 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | -0.006240 |
|
||
| 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | 0.009488 |
|
||
| 3 3 2 3 | 19 8 1 1 | 74 269 | (+) 89199 | -0.004100 |
|
||
| 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | 0.004582 |
|
||
| 3 3 2 3 | 23 12 2 1 | 101 273 | (-) 89814 | 0.004938 |
|
||
| 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | 0.005863 |
|
||
| 2 3 3 3 | 15 1 2 1 | 139 262 | (-) 88235 | 0.005307 |
|
||
| 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | 0.009435 |
|
||
| 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | -0.006518 |
|
||
| 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | -0.011186 |
|
||
| 2 3 3 3 | 22 1 2 1 | 146 262 | (-) 88242 | -0.005000 |
|
||
| 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | -0.006271 |
|
||
| 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.005472 |
|
||
| 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.009547 |
|
||
| 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | 0.017529 |
|
||
| 2 3 3 3 | 13 4 1 1 | 114 265 | (+) 88651 | -0.004902 |
|
||
| 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | 0.007275 |
|
||
| 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | 0.005778 |
|
||
| 2 3 3 3 | 18 8 2 1 | 142 269 | (-) 89267 | -0.004477 |
|
||
| 2 3 3 3 | 1 12 1 1 | 102 273 | (-) 89815 | 0.004489 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9849
|
||
|
||
|
||
Printed all single excitations greater than 0.199070
|
||
|
||
|
||
Printed all double excitations greater than 0.003853
|
||
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= 0.534234
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.505128 13.745237
|
||
2 0.520393 14.160627
|
||
3 0.534234 14.537237
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -459.886040576746780
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7452 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8334 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2179 % / 0.9487 %
|
||
|
||
||T1||/||T2|| : 9.2045
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.697921 |
|
||
| 3 2 | 1 2 | 79 | | 0.697921 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.025826 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.025826 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9877
|
||
|
||
|
||
Printed all single excitations greater than 0.198830
|
||
|
||
|
||
Printed all double excitations greater than 0.021601
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1606 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6178 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2358 % / 1.1464 %
|
||
|
||
||T1||/||T2|| : 8.4468
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | -0.698639 |
|
||
| 3 2 | 1 2 | 79 | | 0.698639 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.031123 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.031123 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9890
|
||
|
||
|
||
Printed all single excitations greater than 0.198613
|
||
|
||
|
||
Printed all double excitations greater than 0.023513
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5372 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0720 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1589 % / 0.7691 %
|
||
|
||
||T1||/||T2|| : 10.3324
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 2 2 | 126 | | 0.694291 |
|
||
| 3 2 | 2 2 | 80 | | 0.694291 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | 0.005372 |
|
||
| 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | -0.005680 |
|
||
| 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | -0.005372 |
|
||
| 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | 0.005680 |
|
||
| 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | 0.004598 |
|
||
| 1 2 3 1 | 24 2 1 4 | 161 71 | (-) 15771 | 0.005217 |
|
||
| 1 2 3 1 | 25 2 1 4 | 162 71 | (-) 15772 | 0.004143 |
|
||
| 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | 0.008401 |
|
||
| 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | 0.005520 |
|
||
| 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | 0.004921 |
|
||
| 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | -0.016944 |
|
||
| 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | 0.008430 |
|
||
| 1 2 3 1 | 26 2 1 5 | 163 94 | (-) 20902 | 0.005586 |
|
||
| 1 2 3 1 | 29 2 1 5 | 166 94 | (-) 20905 | -0.005415 |
|
||
| 1 2 3 1 | 33 2 2 5 | 213 94 | (+) 20952 | 0.004223 |
|
||
| 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | -0.009623 |
|
||
| 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | -0.009674 |
|
||
| 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | 0.004921 |
|
||
| 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | 0.016944 |
|
||
| 3 1 1 2 | 2 12 5 1 | 94 127 | (+) 28192 | 0.004223 |
|
||
| 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | 0.009623 |
|
||
| 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | -0.008430 |
|
||
| 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | 0.009674 |
|
||
| 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | -0.004598 |
|
||
| 3 1 1 2 | 2 25 4 2 | 71 183 | (-) 40657 | -0.005217 |
|
||
| 3 1 1 2 | 2 26 4 2 | 71 184 | (-) 40880 | -0.004143 |
|
||
| 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | 0.008401 |
|
||
| 3 1 1 2 | 2 27 5 2 | 94 185 | (-) 41126 | 0.005586 |
|
||
| 3 1 1 2 | 2 30 5 2 | 94 188 | (-) 41795 | 0.005415 |
|
||
| 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | 0.005520 |
|
||
| 1 1 3 2 | 32 12 1 1 | 169 127 | (-) 28267 | -0.005795 |
|
||
| 1 1 3 2 | 35 12 2 1 | 215 127 | (-) 28313 | 0.003877 |
|
||
| 1 1 3 2 | 26 14 1 1 | 163 129 | (-) 28707 | 0.005352 |
|
||
| 1 1 3 2 | 33 14 2 1 | 213 129 | (-) 28757 | -0.003877 |
|
||
| 1 1 3 2 | 26 24 1 2 | 163 182 | (-) 40526 | 0.004435 |
|
||
| 1 1 3 2 | 26 25 1 2 | 163 183 | (-) 40749 | 0.006127 |
|
||
| 1 1 3 2 | 23 27 1 2 | 160 185 | (+) 41192 | 0.005531 |
|
||
| 1 1 3 2 | 23 27 1 2 | 160 185 | (-) 41192 | 0.004435 |
|
||
| 1 1 3 2 | 24 27 1 2 | 161 185 | (-) 41193 | 0.006127 |
|
||
| 1 1 3 2 | 29 27 1 2 | 166 185 | (-) 41198 | 0.008484 |
|
||
| 1 1 3 2 | 32 27 1 2 | 169 185 | (-) 41201 | -0.004320 |
|
||
| 1 1 3 2 | 35 27 2 2 | 215 185 | (-) 41247 | 0.005352 |
|
||
| 1 1 3 2 | 26 30 1 2 | 163 188 | (+) 41864 | -0.007149 |
|
||
| 1 1 3 2 | 26 30 1 2 | 163 188 | (-) 41864 | 0.008484 |
|
||
| 1 1 3 2 | 24 33 1 2 | 161 191 | (+) 42531 | -0.005487 |
|
||
| 1 1 3 2 | 26 33 1 2 | 163 191 | (-) 42533 | 0.004320 |
|
||
| 1 1 3 2 | 33 33 2 2 | 213 191 | (-) 42583 | -0.005795 |
|
||
| 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | 0.005046 |
|
||
| 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | 0.007626 |
|
||
| 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | 0.005434 |
|
||
| 4 1 1 1 | 6 38 3 4 | 28 167 | (-) 74159 | 0.007926 |
|
||
| 4 1 1 1 | 7 38 3 4 | 29 167 | (-) 74160 | 0.005837 |
|
||
| 4 1 1 1 | 8 38 3 4 | 30 167 | (+) 74161 | 0.004023 |
|
||
| 4 1 1 1 | 8 38 3 4 | 30 167 | (-) 74161 | -0.004332 |
|
||
| 4 1 1 1 | 1 38 4 4 | 34 167 | (-) 74165 | -0.006419 |
|
||
| 4 1 1 1 | 3 38 4 4 | 36 167 | (-) 74167 | 0.004296 |
|
||
| 4 1 1 1 | 4 40 4 4 | 37 169 | (-) 74462 | -0.004285 |
|
||
| 4 1 1 1 | 6 40 4 4 | 39 169 | (+) 74464 | 0.004400 |
|
||
| 4 1 1 1 | 6 40 4 4 | 39 169 | (-) 74464 | -0.006344 |
|
||
| 4 1 1 1 | 7 40 4 4 | 40 169 | (+) 74465 | 0.004269 |
|
||
| 4 1 1 1 | 7 40 4 4 | 40 169 | (-) 74465 | -0.007627 |
|
||
| 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | 0.007275 |
|
||
| 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | 0.005778 |
|
||
| 4 1 1 1 | 9 2 3 5 | 31 174 | (-) 75191 | -0.004477 |
|
||
| 4 1 1 1 | 11 6 5 5 | 55 178 | (-) 75803 | -0.004905 |
|
||
| 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | 0.017529 |
|
||
| 3 1 2 1 | 14 38 2 4 | 92 167 | (-) 74223 | 0.005640 |
|
||
| 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.006890 |
|
||
| 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.006205 |
|
||
| 3 1 2 1 | 18 38 2 4 | 96 167 | (-) 74227 | -0.004355 |
|
||
| 3 1 2 1 | 9 1 1 5 | 64 173 | (+) 75077 | -0.004100 |
|
||
| 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | 0.004582 |
|
||
| 3 1 2 1 | 13 5 2 5 | 91 177 | (-) 75692 | 0.004938 |
|
||
| 3 1 2 1 | 14 5 2 5 | 92 177 | (-) 75693 | 0.004489 |
|
||
| 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | 0.006240 |
|
||
| 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | 0.005863 |
|
||
| 2 1 3 1 | 5 37 2 4 | 129 166 | (-) 74113 | 0.005307 |
|
||
| 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | 0.009435 |
|
||
| 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | 0.006518 |
|
||
| 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | 0.011186 |
|
||
| 2 1 3 1 | 12 37 2 4 | 136 166 | (-) 74120 | -0.005000 |
|
||
| 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | 0.006271 |
|
||
| 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | 0.009488 |
|
||
| 2 1 3 1 | 14 38 2 4 | 138 167 | (+) 74269 | 0.004902 |
|
||
| 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.005472 |
|
||
| 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.009547 |
|
||
| 2 1 3 1 | 3 40 1 4 | 104 169 | (-) 74529 | 0.005190 |
|
||
| 2 1 3 1 | 19 3 2 5 | 143 175 | (-) 75450 | -0.003906 |
|
||
| 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | 0.005046 |
|
||
| 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | 0.007626 |
|
||
| 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | 0.005434 |
|
||
| 4 3 1 3 | 5 2 4 1 | 38 263 | (-) 88281 | -0.007926 |
|
||
| 4 3 1 3 | 6 2 4 1 | 39 263 | (-) 88282 | 0.005837 |
|
||
| 4 3 1 3 | 7 2 4 1 | 40 263 | (+) 88283 | 0.004023 |
|
||
| 4 3 1 3 | 7 2 4 1 | 40 263 | (-) 88283 | -0.004332 |
|
||
| 4 3 1 3 | 11 2 4 1 | 44 263 | (-) 88287 | 0.006419 |
|
||
| 4 3 1 3 | 2 2 5 1 | 46 263 | (-) 88289 | 0.004296 |
|
||
| 4 3 1 3 | 1 3 1 1 | 1 264 | (-) 88391 | 0.005640 |
|
||
| 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.006890 |
|
||
| 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.006205 |
|
||
| 4 3 1 3 | 5 3 1 1 | 5 264 | (-) 88395 | -0.004355 |
|
||
| 4 3 1 3 | 3 4 5 1 | 47 265 | (-) 88584 | -0.004285 |
|
||
| 4 3 1 3 | 5 4 5 1 | 49 265 | (+) 88586 | 0.004400 |
|
||
| 4 3 1 3 | 5 4 5 1 | 49 265 | (-) 88586 | -0.006344 |
|
||
| 4 3 1 3 | 6 4 5 1 | 50 265 | (+) 88587 | 0.004269 |
|
||
| 4 3 1 3 | 6 4 5 1 | 50 265 | (-) 88587 | -0.007627 |
|
||
| 4 3 1 3 | 2 5 2 1 | 13 266 | (-) 88697 | 0.005190 |
|
||
| 4 3 1 3 | 8 11 5 1 | 52 272 | (-) 89618 | -0.003906 |
|
||
| 4 3 1 3 | 8 13 2 1 | 19 274 | (-) 89879 | -0.004905 |
|
||
| 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | -0.006240 |
|
||
| 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | 0.009488 |
|
||
| 3 3 2 3 | 19 8 1 1 | 74 269 | (+) 89199 | -0.004100 |
|
||
| 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | 0.004582 |
|
||
| 3 3 2 3 | 23 12 2 1 | 101 273 | (-) 89814 | 0.004938 |
|
||
| 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | 0.005863 |
|
||
| 2 3 3 3 | 15 1 2 1 | 139 262 | (-) 88235 | 0.005307 |
|
||
| 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | 0.009435 |
|
||
| 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | -0.006518 |
|
||
| 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | -0.011186 |
|
||
| 2 3 3 3 | 22 1 2 1 | 146 262 | (-) 88242 | -0.005000 |
|
||
| 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | -0.006271 |
|
||
| 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.005472 |
|
||
| 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.009547 |
|
||
| 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | 0.017529 |
|
||
| 2 3 3 3 | 13 4 1 1 | 114 265 | (+) 88651 | -0.004902 |
|
||
| 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | 0.007275 |
|
||
| 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | 0.005778 |
|
||
| 2 3 3 3 | 18 8 2 1 | 142 269 | (-) 89267 | -0.004477 |
|
||
| 2 3 3 3 | 1 12 1 1 | 102 273 | (-) 89815 | 0.004489 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9849
|
||
|
||
|
||
Printed all single excitations greater than 0.199070
|
||
|
||
|
||
Printed all double excitations greater than 0.003853
|
||
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= 0.520393
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.505140 13.745570
|
||
2 0.520410 14.161071
|
||
|
||
Converged root to diff. -0.000016 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -459.899864437020426
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7456 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8344 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2177 % / 0.9479 %
|
||
|
||
||T1||/||T2|| : 9.2084
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.697925 |
|
||
| 3 2 | 1 2 | 79 | | 0.697925 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.025804 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.025804 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9877
|
||
|
||
|
||
Printed all single excitations greater than 0.198831
|
||
|
||
|
||
Printed all double excitations greater than 0.021592
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1611 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6191 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2355 % / 1.1454 %
|
||
|
||
||T1||/||T2|| : 8.4509
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | -0.698644 |
|
||
| 3 2 | 1 2 | 79 | | 0.698644 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.031108 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.031108 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9890
|
||
|
||
|
||
Printed all single excitations greater than 0.198614
|
||
|
||
|
||
Printed all double excitations greater than 0.023502
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.505140
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.505136 13.745444
|
||
|
||
Converged root to diff. 0.000005 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -459.915138447938091
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7454 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8344 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2177 % / 0.9479 %
|
||
|
||
||T1||/||T2|| : 9.2084
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.697925 |
|
||
| 3 2 | 1 2 | 79 | | 0.697925 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.025804 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.025804 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9877
|
||
|
||
|
||
Printed all single excitations greater than 0.198831
|
||
|
||
|
||
Printed all double excitations greater than 0.021592
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -460.0382895696
|
||
Total MP2 energy: -460.3948087349
|
||
Total CC2 energy: -460.3959386783
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.5210152 | 14.17755 | 114349.622 | 97.60 |
|
||
| ^1A1 | 2 | 0.5357605 | 14.57878 | 117585.836 | 96.46 |
|
||
| ^1A1 | 3 | 0.5672454 | 15.43553 | 124495.970 | 96.78 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.4873984 | 13.26279 | 106971.589 | 99.40 |
|
||
| ^3A1 | 2 | 0.4987254 | 13.57101 | 109457.574 | 99.29 |
|
||
| ^3A1 | 3 | 0.5089192 | 13.84840 | 111694.863 | 99.22 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.3628094 | 9.87255 | 79627.469 | 96.85 |
|
||
| ^1B1 | 2 | 0.4388426 | 11.94151 | 96314.820 | 97.32 |
|
||
| ^1B1 | 3 | 0.4879952 | 13.27902 | 107102.565 | 96.92 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.3490280 | 9.49754 | 76602.800 | 99.08 |
|
||
| ^3B1 | 2 | 0.4050543 | 11.02209 | 88899.150 | 99.32 |
|
||
| ^3B1 | 3 | 0.4795021 | 13.04791 | 105238.537 | 99.08 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.3628094 | 9.87255 | 79627.469 | 96.85 |
|
||
| ^1B2 | 2 | 0.4388426 | 11.94151 | 96314.820 | 97.32 |
|
||
| ^1B2 | 3 | 0.4879952 | 13.27902 | 107102.565 | 96.92 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.3490280 | 9.49754 | 76602.800 | 99.08 |
|
||
| ^3B2 | 2 | 0.4050543 | 11.02209 | 88899.150 | 99.32 |
|
||
| ^3B2 | 3 | 0.4795021 | 13.04791 | 105238.537 | 99.08 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.5210154 | 14.17755 | 114349.658 | 97.09 |
|
||
| ^1A2 | 2 | 0.5246739 | 14.27710 | 115152.601 | 97.24 |
|
||
| ^1A2 | 3 | 0.5650037 | 15.37453 | 124003.987 | 97.56 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.5089191 | 13.84839 | 111694.839 | 99.22 |
|
||
| ^3A2 | 2 | 0.5258224 | 14.30836 | 115404.679 | 99.11 |
|
||
| ^3A2 | 3 | 0.5386820 | 14.65828 | 118227.041 | 99.41 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -459.8749234579
|
||
2 ^1A1 -459.8601781841
|
||
3 ^1A1 -459.8286932979
|
||
1 ^3A1 -459.9085402525
|
||
2 ^3A1 -459.8972132691
|
||
3 ^3A1 -459.8870194318
|
||
1 ^1B1 -460.0331292301
|
||
2 ^1B1 -459.9570960667
|
||
3 ^1B1 -459.9079434799
|
||
1 ^3B1 -460.0469106379
|
||
2 ^3B1 -459.9908843431
|
||
3 ^3B1 -459.9164366187
|
||
1 ^1B2 -460.0331292301
|
||
2 ^1B2 -459.9570960667
|
||
3 ^1B2 -459.9079434799
|
||
1 ^3B2 -460.0469106379
|
||
2 ^3B2 -459.9908843431
|
||
3 ^3B2 -459.9164366187
|
||
1 ^1A2 -459.8749232969
|
||
2 ^1A2 -459.8712648163
|
||
3 ^1A2 -459.8309349363
|
||
1 ^3A2 -459.8870195427
|
||
2 ^3A2 -459.8701162651
|
||
3 ^3A2 -459.8572566391
|
||
|
||
|
||
Total SCF energy: -460.0382895696
|
||
Total RSTAR energy: -460.3959386783
|
||
Total CCSD energy: -460.4095004377
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.5180160 | 14.09593 | 113691.379 | 96.76 |
|
||
| ^1A1 | 2 | 0.5320481 | 14.47777 | 116771.062 | 95.30 |
|
||
| ^1A1 | 3 | 0.5641463 | 15.35120 | 123815.796 | 96.57 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.4858483 | 13.22060 | 106631.369 | 99.25 |
|
||
| ^3A1 | 2 | 0.4951611 | 13.47402 | 108675.297 | 99.07 |
|
||
| ^3A1 | 3 | 0.5068525 | 13.79216 | 111241.254 | 99.04 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.3620925 | 9.85304 | 79470.126 | 96.21 |
|
||
| ^1B1 | 2 | 0.4351080 | 11.83989 | 95495.158 | 96.32 |
|
||
| ^1B1 | 3 | 0.4855852 | 13.21345 | 106573.630 | 96.07 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.3479755 | 9.46890 | 76371.801 | 98.94 |
|
||
| ^3B1 | 2 | 0.4022321 | 10.94529 | 88279.745 | 99.13 |
|
||
| ^3B1 | 3 | 0.4775286 | 12.99421 | 104805.408 | 98.91 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.3620925 | 9.85304 | 79470.126 | 96.21 |
|
||
| ^1B2 | 2 | 0.4351080 | 11.83989 | 95495.158 | 96.32 |
|
||
| ^1B2 | 3 | 0.4855852 | 13.21345 | 106573.630 | 96.07 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.3479755 | 9.46890 | 76371.801 | 98.94 |
|
||
| ^3B2 | 2 | 0.4022321 | 10.94529 | 88279.745 | 99.13 |
|
||
| ^3B2 | 3 | 0.4775286 | 12.99421 | 104805.408 | 98.91 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.5180163 | 14.09594 | 113691.432 | 96.13 |
|
||
| ^1A2 | 2 | 0.5216740 | 14.19547 | 114494.208 | 96.33 |
|
||
| ^1A2 | 3 | 0.5589961 | 15.21106 | 122685.452 | 96.38 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.5068518 | 13.79214 | 111241.103 | 99.04 |
|
||
| ^3A2 | 2 | 0.5222293 | 14.21058 | 114616.089 | 98.86 |
|
||
| ^3A2 | 3 | 0.5344891 | 14.54419 | 117306.793 | 99.19 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -459.8914843962
|
||
2 ^1A1 -459.8774523267
|
||
3 ^1A1 -459.8453541579
|
||
1 ^3A1 -459.9236521685
|
||
2 ^3A1 -459.9143393479
|
||
3 ^3A1 -459.9026479837
|
||
1 ^1B1 -460.0474078988
|
||
2 ^1B1 -459.9743924776
|
||
3 ^1B1 -459.9239152449
|
||
1 ^3B1 -460.0615249056
|
||
2 ^3B1 -460.0072683216
|
||
3 ^3B1 -459.9319718593
|
||
1 ^1B2 -460.0474078988
|
||
2 ^1B2 -459.9743924776
|
||
3 ^1B2 -459.9239152449
|
||
1 ^3B2 -460.0615249056
|
||
2 ^3B2 -460.0072683216
|
||
3 ^3B2 -459.9319718593
|
||
1 ^1A2 -459.8914841524
|
||
2 ^1A2 -459.8878264369
|
||
3 ^1A2 -459.8505043846
|
||
1 ^3A2 -459.9026486731
|
||
2 ^3A2 -459.8872711059
|
||
3 ^3A2 -459.8750113557
|
||
|
||
|
||
Total SCF energy: -460.0382895696
|
||
Total RSTAR energy: -460.4095004377
|
||
Total CC3 energy: -460.4202742309
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.5158233 | 14.03627 | 113210.138 | 96.16 |
|
||
| ^1A1 | 2 | 0.5291154 | 14.39796 | 116127.415 | 94.03 |
|
||
| ^1A1 | 3 | 0.5616401 | 15.28301 | 123265.763 | 94.67 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.4850111 | 13.19782 | 106447.621 | 99.10 |
|
||
| ^3A1 | 2 | 0.4941598 | 13.44677 | 108455.532 | 98.86 |
|
||
| ^3A1 | 3 | 0.5051531 | 13.74592 | 110868.296 | 98.84 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.3596493 | 9.78656 | 78933.904 | 95.39 |
|
||
| ^1B1 | 2 | 0.4334111 | 11.79372 | 95122.734 | 95.73 |
|
||
| ^1B1 | 3 | 0.4829324 | 13.14126 | 105991.412 | 95.22 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.3462819 | 9.42281 | 76000.086 | 98.70 |
|
||
| ^3B1 | 2 | 0.4014158 | 10.92308 | 88100.588 | 98.98 |
|
||
| ^3B1 | 3 | 0.4754351 | 12.93725 | 104345.935 | 98.65 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.3596493 | 9.78656 | 78933.904 | 95.39 |
|
||
| ^1B2 | 2 | 0.4334111 | 11.79372 | 95122.734 | 95.73 |
|
||
| ^1B2 | 3 | 0.4829324 | 13.14126 | 105991.412 | 95.22 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.3462819 | 9.42281 | 76000.086 | 98.70 |
|
||
| ^3B2 | 2 | 0.4014158 | 10.92308 | 88100.588 | 98.98 |
|
||
| ^3B2 | 3 | 0.4754351 | 12.93725 | 104345.935 | 98.65 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.5158206 | 14.03619 | 113209.533 | 95.37 |
|
||
| ^1A2 | 2 | 0.5195057 | 14.13647 | 114018.322 | 95.54 |
|
||
| ^1A2 | 3 | 0.5579863 | 15.18358 | 122463.826 | 95.87 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.5051358 | 13.74544 | 110864.489 | 98.83 |
|
||
| ^3A2 | 2 | 0.5204098 | 14.16107 | 114216.747 | 98.62 |
|
||
| ^3A2 | 3 | 0.5342337 | 14.53724 | 117250.733 | 99.07 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -459.9044508842
|
||
2 ^1A1 -459.8911587900
|
||
3 ^1A1 -459.8586340836
|
||
1 ^3A1 -459.9352631799
|
||
2 ^3A1 -459.9261144631
|
||
3 ^3A1 -459.9151211004
|
||
1 ^1B1 -460.0606249004
|
||
2 ^1B1 -459.9868631626
|
||
3 ^1B1 -459.9373418213
|
||
1 ^3B1 -460.0739923554
|
||
2 ^3B1 -460.0188584133
|
||
3 ^3B1 -459.9448391630
|
||
1 ^1B2 -460.0606249004
|
||
2 ^1B2 -459.9868631626
|
||
3 ^1B2 -459.9373418213
|
||
1 ^3B2 -460.0739923554
|
||
2 ^3B2 -460.0188584133
|
||
3 ^3B2 -459.9448391630
|
||
1 ^1A2 -459.9044536411
|
||
2 ^1A2 -459.9007685258
|
||
3 ^1A2 -459.8622879773
|
||
1 ^3A2 -459.9151384479
|
||
2 ^3A2 -459.8998644370
|
||
3 ^3A2 -459.8860405767
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 49764.930 38000.594
|
||
|
||
|
||
Date and time (Linux) : Thu Jan 23 05:43:25 2020
|
||
Host name : nazare092.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 13 hours 49 minutes 29 seconds
|
||
Total wall time used in DALTON: 10 hours 33 minutes 22 seconds
|
||
|
||
|
||
Date and time (Linux) : Thu Jan 23 05:43:25 2020
|
||
Host name : nazare092.cluster
|