10346 lines
490 KiB
Plaintext
10346 lines
490 KiB
Plaintext
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************************************************************************
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*************** Dalton - An Electronic Structure Program ***************
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************************************************************************
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This is output from DALTON release Dalton2017.alpha (2017)
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( Web site: http://daltonprogram.org )
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----------------------------------------------------------------------------
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NOTE:
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|
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Dalton is an experimental code for the evaluation of molecular
|
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properties using (MC)SCF, DFT, CI, and CC wave functions.
|
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The authors accept no responsibility for the performance of
|
||
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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|
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See the home page "http://daltonprogram.org" for further information.
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|
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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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|
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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)
|
||
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 14:02:30 2020
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Host name : nazare050.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/CO/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
|
||
64-bit integers | ON
|
||
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
|
||
| 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
|
||
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
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||
Git branch | master
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||
Configuration time | 2018-07-26 15:11:23.544354
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|
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|
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Content of the .dal input file
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----------------------------------
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**DALTON INPUT
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||
.RUN WAVE FUNCTIONS
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**INTEGRALS
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.DIPLEN
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.DEROVL
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.DERHAM
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**WAVE FUNCTIONS
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||
.CC
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||
*CC INP
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||
.CC2
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||
.CCSD
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||
.CC3
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*CCEXCI
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||
.NCCEXCI
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3 3 3 3
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3 3 3 3
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**END OF DALTON INPUT
|
||
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||
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Content of the .mol file
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||
----------------------------
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BASIS
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||
cc-pVQZ
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CO/Scan
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Dalton Run w/o symmetry
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AtomTypes=2 Charge=0 Cartesian
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Charge=6.0 Atoms=1
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||
C 0.0000000 0.0000000000 0.000
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Charge=8.0 Atoms=1
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||
O 0.00000000 0.0000000000 1.600
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||
|
||
|
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*******************************************************************
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*********** Output from DALTON general input processing ***********
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*******************************************************************
|
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|
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--------------------------------------------------------------------------------
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Overall default print level: 0
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Print level for DALTON.STAT: 1
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||
|
||
HERMIT 1- and 2-electron integral sections will be executed
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||
"Old" integral transformation used (limited to max 255 basis functions)
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Wave function sections will be executed (SIRIUS module)
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||
--------------------------------------------------------------------------------
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|
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****************************************************************************
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*************** 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: 6.00000
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Number of symmetry independent centers: 1
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Number of basis sets to read; 2
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Basis set file used for this atomic type with Z = 6 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
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Atomic type no. 2
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--------------------
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Nuclear charge: 8.00000
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Number of symmetry independent centers: 1
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Number of basis sets to read; 2
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Basis set file used for this atomic type with Z = 8 :
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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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|
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@ The molecule is centered at center of mass and rotated
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@ so principal axes of inertia are along coordinate axes.
|
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|
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Symmetry class found: C(oo,v)
|
||
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Symmetry Independent Centres
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----------------------------
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8 : 0.00000000 0.00000000 0.68583884 Isotope 1
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6 : 0.00000000 0.00000000 -0.91416116 Isotope 1
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||
|
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The following elements were found: X Y
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|
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SYMGRP: Point group information
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-------------------------------
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@ Full point group is: C(oo,v)
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@ Represented as: C2v
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||
|
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@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
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||
|
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* The point group was generated by:
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||
|
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Reflection in the yz-plane
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||
Reflection in the xz-plane
|
||
|
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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
|
||
|
||
| 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
|
||
|
||
* Direct product table
|
||
|
||
| 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
|
||
B2 | B2 A2 A1 B1
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||
A2 | A2 B2 B1 A1
|
||
|
||
|
||
Isotopic Masses
|
||
---------------
|
||
|
||
C 12.000000
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||
O 15.994915
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||
|
||
Total mass: 27.994915 amu
|
||
Natural abundance: 98.663 %
|
||
|
||
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
||
|
||
|
||
Atoms and basis sets
|
||
--------------------
|
||
|
||
Number of atom types : 2
|
||
Total number of atoms: 2
|
||
|
||
Basis set used is "cc-pVQZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
C 1 6.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
|
||
O 1 8.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
|
||
----------------------------------------------------------------------
|
||
total: 2 14.0000 166 140
|
||
----------------------------------------------------------------------
|
||
Cartesian basis used.
|
||
(Note that d, f, ... atomic GTOs are not all normalized.)
|
||
|
||
Threshold for neglecting AO integrals: 1.00D-12
|
||
|
||
|
||
Cartesian Coordinates (a.u.)
|
||
----------------------------
|
||
|
||
Total number of coordinates: 6
|
||
C : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.9141611611
|
||
O : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.6858388389
|
||
|
||
|
||
Symmetry Coordinates
|
||
--------------------
|
||
|
||
Number of coordinates in each symmetry: 2 2 2 0
|
||
|
||
Symmetry A1 ( 1)
|
||
|
||
1 C z 3
|
||
2 O z 6
|
||
|
||
Symmetry B1 ( 2)
|
||
|
||
3 C x 1
|
||
4 O x 4
|
||
|
||
Symmetry B2 ( 3)
|
||
|
||
5 C y 2
|
||
6 O y 5
|
||
|
||
|
||
Interatomic separations (in Angstrom):
|
||
--------------------------------------
|
||
|
||
C O
|
||
------ ------
|
||
C : 0.000000
|
||
O : 0.846684 0.000000
|
||
|
||
|
||
Max interatomic separation is 0.8467 Angstrom ( 1.6000 Bohr)
|
||
between atoms 2 and 1, "O " and "C ".
|
||
|
||
Min YX interatomic separation is 0.8467 Angstrom ( 1.6000 Bohr)
|
||
|
||
@ WARNING: Number of short HX and YX bond lengths: 0 1
|
||
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
|
||
@ WARNING: but "Angstrom" was not specified in .mol file
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: O C 0.846684
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 4.915031 0.000000 1.000000 0.000000
|
||
IC 4.915031 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 102823.16 MHz ( 3.429811 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 30.000000000000 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 60 32 32 16
|
||
|
||
|
||
Symmetry A1 ( 1)
|
||
|
||
1 C s 1
|
||
2 C s 2
|
||
3 C s 3
|
||
4 C s 4
|
||
5 C s 5
|
||
6 C pz 8
|
||
7 C pz 11
|
||
8 C pz 14
|
||
9 C pz 17
|
||
10 C dxx 18
|
||
11 C dyy 21
|
||
12 C dzz 23
|
||
13 C dxx 24
|
||
14 C dyy 27
|
||
15 C dzz 29
|
||
16 C dxx 30
|
||
17 C dyy 33
|
||
18 C dzz 35
|
||
19 C fxxz 38
|
||
20 C fyyz 43
|
||
21 C fzzz 45
|
||
22 C fxxz 48
|
||
23 C fyyz 53
|
||
24 C fzzz 55
|
||
25 C g500 56
|
||
26 C g500 59
|
||
27 C g500 61
|
||
28 C g500 66
|
||
29 C g500 68
|
||
30 C g500 70
|
||
31 O s 71
|
||
32 O s 72
|
||
33 O s 73
|
||
34 O s 74
|
||
35 O s 75
|
||
36 O pz 78
|
||
37 O pz 81
|
||
38 O pz 84
|
||
39 O pz 87
|
||
40 O dxx 88
|
||
41 O dyy 91
|
||
42 O dzz 93
|
||
43 O dxx 94
|
||
44 O dyy 97
|
||
45 O dzz 99
|
||
46 O dxx 100
|
||
47 O dyy 103
|
||
48 O dzz 105
|
||
49 O fxxz 108
|
||
50 O fyyz 113
|
||
51 O fzzz 115
|
||
52 O fxxz 118
|
||
53 O fyyz 123
|
||
54 O fzzz 125
|
||
55 O g500 126
|
||
56 O g500 129
|
||
57 O g500 131
|
||
58 O g500 136
|
||
59 O g500 138
|
||
60 O g500 140
|
||
|
||
|
||
Symmetry B1 ( 2)
|
||
|
||
61 C px 6
|
||
62 C px 9
|
||
63 C px 12
|
||
64 C px 15
|
||
65 C dxz 20
|
||
66 C dxz 26
|
||
67 C dxz 32
|
||
68 C fxxx 36
|
||
69 C fxyy 39
|
||
70 C fxzz 41
|
||
71 C fxxx 46
|
||
72 C fxyy 49
|
||
73 C fxzz 51
|
||
74 C g500 58
|
||
75 C g500 63
|
||
76 C g500 65
|
||
77 O px 76
|
||
78 O px 79
|
||
79 O px 82
|
||
80 O px 85
|
||
81 O dxz 90
|
||
82 O dxz 96
|
||
83 O dxz 102
|
||
84 O fxxx 106
|
||
85 O fxyy 109
|
||
86 O fxzz 111
|
||
87 O fxxx 116
|
||
88 O fxyy 119
|
||
89 O fxzz 121
|
||
90 O g500 128
|
||
91 O g500 133
|
||
92 O g500 135
|
||
|
||
|
||
Symmetry B2 ( 3)
|
||
|
||
93 C py 7
|
||
94 C py 10
|
||
95 C py 13
|
||
96 C py 16
|
||
97 C dyz 22
|
||
98 C dyz 28
|
||
99 C dyz 34
|
||
100 C fxxy 37
|
||
101 C fyyy 42
|
||
102 C fyzz 44
|
||
103 C fxxy 47
|
||
104 C fyyy 52
|
||
105 C fyzz 54
|
||
106 C g500 60
|
||
107 C g500 67
|
||
108 C g500 69
|
||
109 O py 77
|
||
110 O py 80
|
||
111 O py 83
|
||
112 O py 86
|
||
113 O dyz 92
|
||
114 O dyz 98
|
||
115 O dyz 104
|
||
116 O fxxy 107
|
||
117 O fyyy 112
|
||
118 O fyzz 114
|
||
119 O fxxy 117
|
||
120 O fyyy 122
|
||
121 O fyzz 124
|
||
122 O g500 130
|
||
123 O g500 137
|
||
124 O g500 139
|
||
|
||
|
||
Symmetry A2 ( 4)
|
||
|
||
125 C dxy 19
|
||
126 C dxy 25
|
||
127 C dxy 31
|
||
128 C fxyz 40
|
||
129 C fxyz 50
|
||
130 C g500 57
|
||
131 C g500 62
|
||
132 C g500 64
|
||
133 O dxy 89
|
||
134 O dxy 95
|
||
135 O dxy 101
|
||
136 O fxyz 110
|
||
137 O fxyz 120
|
||
138 O g500 127
|
||
139 O g500 132
|
||
140 O g500 134
|
||
|
||
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
|
||
|
||
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
|
||
|
||
|
||
.---------------------------------------.
|
||
| Starting in Integral Section (HERMIT) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
***************************************************************************************
|
||
****************** Output from **INTEGRALS input processing (HERMIT) ******************
|
||
***************************************************************************************
|
||
|
||
|
||
|
||
*************************************************************************
|
||
****************** Output from HERMIT input processing ******************
|
||
*************************************************************************
|
||
|
||
|
||
Default print level: 1
|
||
|
||
* Nuclear model: Point charge
|
||
|
||
Calculation of one- and two-electron Hamiltonian integrals.
|
||
|
||
The following one-electron property integrals are calculated as requested:
|
||
- overlap integrals
|
||
- dipole length integrals
|
||
- Geometrical derivatives of overlap integrals
|
||
- Geometrical derivatives of one-electron Hamiltonian integrals
|
||
|
||
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
|
||
|
||
************************************************************************
|
||
************************** Output from HERINT **************************
|
||
************************************************************************
|
||
|
||
|
||
|
||
Nuclear contribution to dipole moments
|
||
--------------------------------------
|
||
|
||
au Debye C m (/(10**-30)
|
||
|
||
z 0.00174375 0.00443216 0.01478409
|
||
|
||
|
||
Time used in DERHAM is 0.11 seconds
|
||
|
||
Threshold for neglecting two-electron integrals: 1.00D-12
|
||
HERMIT - Number of two-electron integrals written: 11673137 ( 24.0% )
|
||
HERMIT - Megabytes written: 133.668
|
||
|
||
Time used in TWOINT is 3.90 seconds
|
||
Total CPU time used in HERMIT: 4.20 seconds
|
||
Total wall time used in HERMIT: 1.06 seconds
|
||
|
||
|
||
.----------------------------------.
|
||
| End of Integral Section (HERMIT) |
|
||
`----------------------------------'
|
||
|
||
|
||
|
||
.--------------------------------------------.
|
||
| Starting in Wave Function Section (SIRIUS) |
|
||
`--------------------------------------------'
|
||
|
||
NCCEXCI for singlet: 3 3 3 3
|
||
NCCEXCI for triplet: 3 3 3 3
|
||
|
||
*** Output from Huckel module :
|
||
|
||
Using EWMO model: T
|
||
Using EHT model: F
|
||
Number of Huckel orbitals each symmetry: 6 2 2 0
|
||
|
||
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
|
||
which normally is better than Extended Huckel Theory.
|
||
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 1
|
||
-20.694945 -11.381309 -1.685329 -0.783329 -0.390735
|
||
-0.069253
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 2
|
||
-0.784347 -0.238753
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 3
|
||
-0.784347 -0.238753
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 14:02:32 2020
|
||
Host name : nazare050.cluster
|
||
|
||
Title lines from ".mol" input file:
|
||
CO/Scan
|
||
Dalton Run w/o symmetry
|
||
|
||
Print level on unit LUPRI = 2 is 0
|
||
Print level on unit LUW4 = 2 is 5
|
||
|
||
@ (Integral direct) CC calculation.
|
||
|
||
@ This is a combination run starting with
|
||
@ a restricted, closed shell Hartree-Fock calculation
|
||
|
||
|
||
Initial molecular orbitals are obtained according to
|
||
".MOSTART EWMO " input option
|
||
|
||
Wave function specification
|
||
============================
|
||
|
||
For the specification of the Coupled Cluster: see later.
|
||
|
||
@ Wave function type --- CC ---
|
||
@ Number of closed shell electrons 14
|
||
@ Number of electrons in active shells 0
|
||
@ Total charge of the molecule 0
|
||
|
||
@ Spin multiplicity and 2 M_S 1 0
|
||
@ Total number of symmetries 4 (point group: C2v)
|
||
@ Reference state symmetry 1 (irrep name : A1 )
|
||
|
||
Orbital specifications
|
||
======================
|
||
@ Abelian symmetry species All | 1 2 3 4
|
||
@ | A1 B1 B2 A2
|
||
--- | --- --- --- ---
|
||
@ Total number of orbitals 140 | 60 32 32 16
|
||
@ Number of basis functions 140 | 60 32 32 16
|
||
|
||
** Automatic occupation of RHF orbitals **
|
||
|
||
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
||
-- Initial occupation of symmetries is :
|
||
@ Occupied SCF orbitals 7 | 5 1 1 0
|
||
|
||
Maximum number of Fock iterations 0
|
||
Maximum number of DIIS iterations 60
|
||
Maximum number of QC-SCF iterations 60
|
||
Threshold for SCF convergence 1.00D-06
|
||
|
||
|
||
Changes of defaults for CC:
|
||
---------------------------
|
||
|
||
|
||
-Iterative triple excitations included
|
||
-Excitation energies calculated
|
||
|
||
|
||
|
||
***********************************************
|
||
***** DIIS acceleration of SCF iterations *****
|
||
***********************************************
|
||
|
||
C1-DIIS algorithm; max error vectors = 8
|
||
|
||
Automatic occupation of symmetries with 14 electrons.
|
||
|
||
Iter Total energy Error norm Delta(E) SCF occupation
|
||
-----------------------------------------------------------------------------
|
||
|
||
Calculating AOSUPINT
|
||
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
||
Threshold for discarding integrals : 1.00D-12 )
|
||
CPU time used in FORMSUP is 1.10 seconds
|
||
WALL time used in FORMSUP is 0.51 seconds
|
||
@ 1 -111.846551372 4.33D+00 -1.12D+02 5 1 1 0
|
||
Virial theorem: -V/T = 1.991361
|
||
@ MULPOP C -0.14; O 0.14;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -112.413048351 1.18D+00 -5.66D-01 5 1 1 0
|
||
Virial theorem: -V/T = 1.961072
|
||
@ MULPOP C 0.01; O -0.01;
|
||
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -112.452461722 2.24D-01 -3.94D-02 5 1 1 0
|
||
Virial theorem: -V/T = 1.974961
|
||
@ MULPOP C -0.14; O 0.14;
|
||
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -112.455570285 9.17D-02 -3.11D-03 5 1 1 0
|
||
Virial theorem: -V/T = 1.973521
|
||
@ MULPOP C -0.13; O 0.13;
|
||
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -112.455988189 1.91D-02 -4.18D-04 5 1 1 0
|
||
Virial theorem: -V/T = 1.974192
|
||
@ MULPOP C -0.17; O 0.17;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -112.456017390 2.39D-03 -2.92D-05 5 1 1 0
|
||
Virial theorem: -V/T = 1.974144
|
||
@ MULPOP C -0.17; O 0.17;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -112.456018112 2.94D-04 -7.22D-07 5 1 1 0
|
||
Virial theorem: -V/T = 1.974154
|
||
@ MULPOP C -0.17; O 0.17;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -112.456018123 4.85D-05 -1.11D-08 5 1 1 0
|
||
Virial theorem: -V/T = 1.974154
|
||
@ MULPOP C -0.17; O 0.17;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -112.456018123 6.36D-06 -2.95D-10 5 1 1 0
|
||
Virial theorem: -V/T = 1.974154
|
||
@ MULPOP C -0.17; O 0.17;
|
||
-----------------------------------------------------------------------------
|
||
@ 10 -112.456018123 1.06D-06 -3.58D-12 5 1 1 0
|
||
Virial theorem: -V/T = 1.974154
|
||
@ MULPOP C -0.17; O 0.17;
|
||
-----------------------------------------------------------------------------
|
||
@ 11 -112.456018123 3.30D-07 -1.71D-13 5 1 1 0
|
||
|
||
@ *** DIIS converged in 11 iterations !
|
||
@ Converged SCF energy, gradient: -112.456018123398 3.30D-07
|
||
- total time used in SIRFCK : 0.00 seconds
|
||
|
||
|
||
*** SCF orbital energy analysis ***
|
||
|
||
Only the 20 lowest virtual orbital energies printed in each symmetry.
|
||
|
||
Number of electrons : 14
|
||
Orbital occupations : 5 1 1 0
|
||
|
||
Sym Hartree-Fock orbital energies
|
||
|
||
1 A1 -20.63794350 -11.24196316 -1.70879791 -0.82333107 -0.51034490
|
||
0.19518058 0.23793755 0.39535674 0.56973155 0.71888900
|
||
0.76966221 0.84949008 1.14591707 1.34768743 1.52010552
|
||
1.76208628 1.83197830 1.92640099 2.14662869 2.20810594
|
||
2.46525251 2.61210254 3.52601223 3.77889877 3.89594271
|
||
|
||
2 B1 -0.79850841 0.18881075 0.34750204 0.58316430 0.84165764
|
||
0.98535137 1.60823339 1.88642638 2.03108806 2.25784291
|
||
2.32127131 3.10433217 3.54025449 4.00637986 4.33173040
|
||
5.19427150 5.36108479 5.55534927 6.21652355 6.43398714
|
||
6.89729010
|
||
|
||
3 B2 -0.79850841 0.18881075 0.34750204 0.58316430 0.84165764
|
||
0.98535137 1.60823339 1.88642638 2.03108806 2.25784291
|
||
2.32127131 3.10433217 3.54025449 4.00637986 4.33173040
|
||
5.19427150 5.36108479 5.55534927 6.21652355 6.43398714
|
||
6.89729010
|
||
|
||
4 A2 0.56973155 1.34768743 1.76208628 2.20810594 3.77889877
|
||
4.06452594 4.33386356 5.08730425 5.92698936 7.26837033
|
||
7.52579817 9.31724500 11.19394831 11.92623936 12.91161447
|
||
22.15666595
|
||
|
||
E(LUMO) : 0.18881075 au (symmetry 2)
|
||
- E(HOMO) : -0.51034490 au (symmetry 1)
|
||
------------------------------------------
|
||
gap : 0.69915565 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 2.319 0.815
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep A1 in C2v )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -112.456018123398
|
||
@ Nuclear repulsion: 30.000000000000
|
||
@ Electronic energy: -142.456018123398
|
||
|
||
@ Final gradient norm: 0.000000330034
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 14:02:32 2020
|
||
Host name : nazare050.cluster
|
||
|
||
|
||
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
||
|
||
File label for MO orbitals: 22Jan20 FOCKDIIS
|
||
|
||
(Only coefficients > 0.0100 are printed.)
|
||
|
||
Molecular orbitals for symmetry species 1 (A1 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 C :s 0.0009 1.0040 -0.0235 -0.0045 -0.0043 0.0028 0.0000
|
||
2 C :s 0.0023 0.0308 0.6386 0.4285 0.5906 -0.1251 -0.2963
|
||
3 C :s -0.0022 0.0004 -0.0197 -0.0014 -0.0383 -0.6118 -1.3802
|
||
4 C :s -0.0038 -0.0154 -0.2045 -0.0402 0.1259 3.7548 -5.0701
|
||
5 C :s -0.0009 -0.0102 -0.1618 -0.1518 0.2857 5.4445 3.8719
|
||
6 C :pz 0.0014 0.0287 0.5964 0.4170 -0.7367 0.0869 0.2290
|
||
7 C :pz -0.0032 -0.0194 -0.0514 -0.0143 0.0124 -0.0372 0.4820
|
||
8 C :pz 0.0026 -0.0001 -0.2280 -0.1224 0.1850 3.1516 -4.7196
|
||
9 C :pz -0.0003 -0.0070 -0.1444 -0.1171 0.0999 1.8944 -2.0529
|
||
10 C :dxx -0.0001 -0.0027 -0.0078 -0.0053 0.0069 0.0156 0.0314
|
||
11 C :dyy -0.0001 -0.0027 -0.0078 -0.0053 0.0069 0.0156 0.0314
|
||
12 C :dzz 0.0003 0.0010 0.0208 0.0149 -0.0077 0.0392 0.0392
|
||
13 C :dxx 0.0004 0.0023 -0.0020 -0.0004 -0.0050 -0.2025 -0.3135
|
||
14 C :dyy 0.0004 0.0023 -0.0020 -0.0004 -0.0050 -0.2025 -0.3135
|
||
15 C :dzz -0.0021 -0.0094 -0.0214 -0.0154 0.0045 -0.1288 -0.6348
|
||
16 C :dxx 0.0003 0.0007 -0.0066 -0.0043 -0.0004 -0.4029 -1.2447
|
||
17 C :dyy 0.0003 0.0007 -0.0066 -0.0043 -0.0004 -0.4029 -1.2447
|
||
18 C :dzz 0.0004 0.0015 0.0035 0.0047 -0.0070 0.1352 -2.1066
|
||
19 C :fxxz 0.0000 -0.0001 -0.0012 -0.0023 0.0011 -0.0132 0.0034
|
||
20 C :fyyz 0.0000 -0.0001 -0.0012 -0.0023 0.0011 -0.0132 0.0034
|
||
21 C :fzzz 0.0000 0.0005 0.0040 0.0019 -0.0015 -0.0093 -0.0197
|
||
22 C :fxxz -0.0006 -0.0018 0.0014 0.0015 -0.0074 -0.1728 0.2774
|
||
23 C :fyyz -0.0006 -0.0018 0.0014 0.0015 -0.0074 -0.1728 0.2774
|
||
24 C :fzzz -0.0006 -0.0024 0.0029 0.0024 -0.0060 -0.1137 0.1514
|
||
26 C :g500 -0.0001 -0.0008 -0.0016 -0.0011 0.0018 0.0070 0.0195
|
||
27 C :g500 0.0001 0.0001 0.0024 0.0019 -0.0000 0.0144 0.0323
|
||
29 C :g500 0.0001 0.0001 0.0024 0.0019 -0.0000 0.0144 0.0323
|
||
30 C :g500 0.0002 0.0006 0.0039 0.0030 -0.0015 0.0127 0.0101
|
||
31 O :s 1.0021 -0.0019 -0.0122 0.0029 -0.0016 -0.0387 0.0231
|
||
32 O :s 0.0128 0.0107 0.8500 -0.3950 -0.1907 -0.3421 0.1780
|
||
33 O :s 0.0005 -0.0039 -0.0124 -0.0140 0.0151 0.4643 -0.0411
|
||
34 O :s 0.0017 0.0140 -0.1216 -0.1341 0.0228 -0.5951 0.7510
|
||
35 O :s -0.0066 -0.0102 -0.1578 -0.1213 -0.1211 -8.7905 9.4688
|
||
36 O :pz -0.0096 -0.0098 -0.3997 -0.9009 0.1859 -0.1484 0.0033
|
||
37 O :pz 0.0046 0.0011 0.0045 -0.0129 0.0100 -0.1976 0.0422
|
||
38 O :pz -0.0017 0.0040 0.1726 0.2428 -0.1000 1.5419 -1.1084
|
||
39 O :pz 0.0026 0.0036 0.0872 0.0888 -0.0063 1.2621 -1.9316
|
||
40 O :dxx -0.0009 -0.0002 -0.0002 -0.0032 0.0011 0.0153 -0.0065
|
||
41 O :dyy -0.0009 -0.0002 -0.0002 -0.0032 0.0011 0.0153 -0.0065
|
||
42 O :dzz -0.0004 -0.0003 0.0055 0.0012 -0.0021 0.0088 -0.0123
|
||
43 O :dxx -0.0003 -0.0012 -0.0057 -0.0067 0.0043 0.0286 -0.0120
|
||
44 O :dyy -0.0003 -0.0012 -0.0057 -0.0067 0.0043 0.0286 -0.0120
|
||
45 O :dzz 0.0006 0.0033 0.0072 0.0103 -0.0043 0.0454 0.0660
|
||
46 O :dxx 0.0002 -0.0002 -0.0012 -0.0179 0.0125 0.4196 -0.1718
|
||
47 O :dyy 0.0002 -0.0002 -0.0012 -0.0179 0.0125 0.4196 -0.1718
|
||
48 O :dzz 0.0009 0.0003 0.0011 -0.0221 0.0119 0.2655 -0.2089
|
||
52 O :fxxz 0.0004 -0.0008 -0.0080 -0.0143 0.0060 -0.1033 0.0589
|
||
53 O :fyyz 0.0004 -0.0008 -0.0080 -0.0143 0.0060 -0.1033 0.0589
|
||
54 O :fzzz 0.0003 -0.0010 -0.0098 -0.0153 0.0081 -0.0876 0.0787
|
||
56 O :g500 -0.0002 0.0001 0.0008 -0.0003 0.0000 0.0123 -0.0034
|
||
|
||
Orbital 8 9 10 11 12 13 14
|
||
1 C :s -0.0027 0.0000 -0.0077 -0.0038 -0.0163 -0.0239 0.0000
|
||
2 C :s -0.1029 0.0000 -0.1126 -0.0818 -0.6293 -0.0952 0.0000
|
||
3 C :s -1.3551 -0.0000 1.6015 -0.0976 3.4012 -0.7008 -0.0000
|
||
4 C :s -13.0370 -0.0000 -4.8301 -2.2374 7.2103 -25.9570 -0.0000
|
||
5 C :s 1.2678 -0.0000 -5.6911 -1.5668 -5.6602 -1.1349 -0.0000
|
||
6 C :pz -0.0348 -0.0000 0.0744 -0.1268 0.5053 0.6451 0.0000
|
||
7 C :pz 0.7363 -0.0000 -0.4366 1.5571 -1.7662 3.2935 -0.0000
|
||
8 C :pz -12.5796 -0.0000 -2.0409 -2.8373 12.7224 -33.1369 -0.0000
|
||
9 C :pz 0.3356 -0.0000 -2.6754 -0.7600 1.4498 -1.0633 -0.0000
|
||
10 C :dxx -0.0103 -0.2019 0.0132 -0.0200 -0.0651 -0.0518 -0.0881
|
||
11 C :dyy -0.0103 0.2019 0.0132 -0.0200 -0.0651 -0.0518 0.0881
|
||
12 C :dzz -0.0083 0.0000 -0.0932 0.0379 -0.1293 0.0612 0.0000
|
||
13 C :dxx 0.0928 1.0419 0.2127 -0.0061 0.7051 0.4230 0.4835
|
||
14 C :dyy 0.0928 -1.0419 0.2127 -0.0061 0.7051 0.4230 -0.4835
|
||
15 C :dzz -0.7628 -0.0000 0.1881 0.3336 1.7423 -1.6975 -0.0000
|
||
16 C :dxx -0.9965 -0.6539 1.0401 -1.2568 2.6836 -1.1154 -0.4512
|
||
17 C :dyy -0.9965 0.6539 1.0401 -1.2568 2.6836 -1.1154 0.4512
|
||
18 C :dzz -2.2090 -0.0000 -0.9900 0.3394 4.6615 -4.7182 -0.0000
|
||
19 C :fxxz 0.0499 0.0013 0.0068 -0.0080 -0.0135 0.1065 -0.0158
|
||
20 C :fyyz 0.0499 -0.0013 0.0068 -0.0080 -0.0135 0.1065 0.0158
|
||
21 C :fzzz 0.0112 -0.0000 -0.0163 0.0354 0.0495 0.0149 -0.0000
|
||
22 C :fxxz 0.7705 -0.0272 0.0214 0.4005 -0.8191 2.2012 -0.0671
|
||
23 C :fyyz 0.7705 0.0272 0.0214 0.4005 -0.8191 2.2012 0.0671
|
||
24 C :fzzz 0.6503 -0.0000 -0.2437 0.5887 -0.5146 1.7578 -0.0000
|
||
25 C :g500 -0.0086 -0.0970 0.0090 -0.0048 -0.0153 -0.0209 -0.0450
|
||
26 C :g500 -0.0172 -0.0000 0.0179 -0.0096 -0.0305 -0.0419 -0.0000
|
||
27 C :g500 0.0174 -0.0999 -0.0080 -0.0357 -0.0851 0.0544 -0.0717
|
||
28 C :g500 -0.0086 0.0970 0.0090 -0.0048 -0.0153 -0.0209 0.0450
|
||
29 C :g500 0.0174 0.0999 -0.0080 -0.0357 -0.0851 0.0544 0.0717
|
||
30 C :g500 0.0168 0.0000 -0.0360 -0.0050 -0.0373 0.0406 0.0000
|
||
31 O :s -0.0118 -0.0000 0.0639 0.1154 -0.0273 0.0088 0.0000
|
||
32 O :s -0.0249 0.0000 -0.1015 0.2323 -0.0514 0.0308 0.0000
|
||
33 O :s 0.1212 0.0000 -0.5412 -1.9153 -0.2871 0.3229 -0.0000
|
||
34 O :s 3.4488 0.0000 1.4448 -5.6276 -1.8517 8.1453 0.0000
|
||
35 O :s 13.6398 0.0000 11.2312 18.3572 -18.0865 29.6260 0.0000
|
||
36 O :pz 0.2183 0.0000 -0.0279 -0.1452 0.0087 -0.4795 0.0000
|
||
37 O :pz 0.2731 0.0000 0.4159 -0.3028 -0.0242 0.6224 0.0000
|
||
38 O :pz -3.6779 -0.0000 -2.8239 2.2241 2.0955 -7.8847 -0.0000
|
||
39 O :pz -5.7495 -0.0000 0.6147 -4.0704 3.4350 -6.6150 -0.0000
|
||
40 O :dxx 0.0023 -0.0026 -0.0249 -0.0482 0.0050 -0.0077 0.0396
|
||
41 O :dyy 0.0023 0.0026 -0.0249 -0.0482 0.0050 -0.0077 -0.0396
|
||
42 O :dzz 0.0088 0.0000 -0.0301 -0.0419 0.0263 0.0051 -0.0000
|
||
43 O :dxx 0.0140 -0.0078 -0.0448 -0.1211 0.0068 0.0020 -0.1072
|
||
44 O :dyy 0.0140 0.0078 -0.0448 -0.1211 0.0068 0.0020 0.1072
|
||
45 O :dzz 0.0485 0.0000 0.0229 -0.3023 -0.2130 0.2162 -0.0000
|
||
46 O :dxx 0.1204 0.0018 -0.5125 -2.0639 0.0813 0.3233 0.6942
|
||
47 O :dyy 0.1204 -0.0018 -0.5125 -2.0639 0.0813 0.3233 -0.6942
|
||
48 O :dzz 0.7726 0.0000 -0.8100 -1.8943 0.3572 0.9661 0.0000
|
||
49 O :fxxz 0.0032 0.0013 0.0132 -0.0074 -0.0018 0.0135 0.0008
|
||
50 O :fyyz 0.0032 -0.0013 0.0132 -0.0074 -0.0018 0.0135 -0.0008
|
||
52 O :fxxz 0.1816 -0.0055 0.2298 -0.1829 -0.0956 0.3997 -0.0671
|
||
53 O :fyyz 0.1816 0.0055 0.2298 -0.1829 -0.0956 0.3997 0.0671
|
||
54 O :fzzz 0.1206 0.0000 0.2585 -0.1664 -0.1786 0.3860 0.0000
|
||
55 O :g500 -0.0014 -0.0002 -0.0078 -0.0189 -0.0002 -0.0031 0.0071
|
||
56 O :g500 -0.0027 0.0000 -0.0156 -0.0378 -0.0005 -0.0063 -0.0000
|
||
57 O :g500 0.0050 -0.0011 -0.0194 -0.0272 0.0052 0.0011 0.0173
|
||
58 O :g500 -0.0014 0.0002 -0.0078 -0.0189 -0.0002 -0.0031 -0.0071
|
||
59 O :g500 0.0050 0.0011 -0.0194 -0.0272 0.0052 0.0011 -0.0173
|
||
60 O :g500 0.0105 0.0000 -0.0078 -0.0155 0.0201 0.0062 0.0000
|
||
|
||
Orbital 15
|
||
1 C :s -0.0585
|
||
2 C :s -0.5367
|
||
3 C :s 5.1711
|
||
4 C :s -6.4181
|
||
5 C :s -1.3374
|
||
6 C :pz -0.6894
|
||
7 C :pz 1.9817
|
||
8 C :pz -7.5588
|
||
9 C :pz -1.0201
|
||
10 C :dxx -0.0115
|
||
11 C :dyy -0.0115
|
||
12 C :dzz 0.1631
|
||
13 C :dxx 0.3875
|
||
14 C :dyy 0.3875
|
||
15 C :dzz -0.7065
|
||
16 C :dxx 0.7154
|
||
17 C :dyy 0.7154
|
||
18 C :dzz -2.1172
|
||
21 C :fzzz -0.0821
|
||
22 C :fxxz 0.4119
|
||
23 C :fyyz 0.4119
|
||
24 C :fzzz -0.1755
|
||
27 C :g500 0.0909
|
||
29 C :g500 0.0909
|
||
30 C :g500 0.0280
|
||
32 O :s 0.2742
|
||
33 O :s 1.4654
|
||
34 O :s 3.3286
|
||
35 O :s 2.4915
|
||
36 O :pz -0.2123
|
||
37 O :pz 0.2323
|
||
38 O :pz -0.8062
|
||
39 O :pz 2.0698
|
||
40 O :dxx 0.0258
|
||
41 O :dyy 0.0258
|
||
42 O :dzz -0.0567
|
||
43 O :dxx 0.0659
|
||
44 O :dyy 0.0659
|
||
45 O :dzz 0.4164
|
||
46 O :dxx 1.4133
|
||
47 O :dyy 1.4133
|
||
48 O :dzz -1.3891
|
||
49 O :fxxz 0.0140
|
||
50 O :fyyz 0.0140
|
||
52 O :fxxz 0.1201
|
||
53 O :fyyz 0.1201
|
||
54 O :fzzz 0.4296
|
||
55 O :g500 0.0148
|
||
56 O :g500 0.0296
|
||
58 O :g500 0.0148
|
||
60 O :g500 -0.0406
|
||
|
||
Molecular orbitals for symmetry species 2 (B1 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 C :px 0.6006 -0.1718 -0.5888 0.3306 -0.1824 1.2114 -0.0383
|
||
2 C :px -0.0266 -0.5956 0.8876 -0.6860 -0.0361 2.7811 -2.8574
|
||
3 C :px -0.1277 2.1581 -4.6994 0.1254 -3.0450 -13.0949 1.9914
|
||
4 C :px -0.1232 -1.7289 0.7054 -2.0502 -0.6670 0.7635 -1.4341
|
||
5 C :dxz 0.0303 0.0092 0.0374 -0.0104 -0.3119 0.0076 0.1338
|
||
6 C :dxz -0.0006 -0.0656 -0.2811 -0.5689 1.0684 -0.2125 -2.2936
|
||
7 C :dxz 0.0234 -0.1900 -0.1364 -1.3729 -2.8307 -0.6555 -2.0756
|
||
8 C :fxxx -0.0008 -0.0150 0.0228 -0.0080 0.0065 0.0665 -0.0311
|
||
9 C :fxyy -0.0008 -0.0150 0.0228 -0.0080 0.0065 0.0665 -0.0311
|
||
10 C :fxzz 0.0072 -0.0158 0.0190 -0.0327 -0.0470 0.0503 -0.1396
|
||
11 C :fxxx -0.0006 -0.2537 0.4476 -0.1353 0.1453 1.3566 -0.6793
|
||
12 C :fxyy -0.0006 -0.2537 0.4476 -0.1353 0.1453 1.3566 -0.6793
|
||
13 C :fxzz 0.0039 -0.2965 0.4038 -0.4149 -0.2074 1.2463 -1.4207
|
||
14 C :g500 0.0033 0.0013 0.0178 0.0099 -0.1279 0.0054 0.0837
|
||
15 C :g500 0.0033 0.0013 0.0178 0.0099 -0.1279 0.0054 0.0837
|
||
16 C :g500 0.0050 -0.0007 0.0165 -0.0036 -0.1795 -0.0054 0.0411
|
||
17 O :px 0.8170 0.3349 0.1876 -0.5768 0.4374 -0.0419 0.4437
|
||
18 O :px -0.0147 0.1012 0.2274 0.6140 -1.1170 0.0012 0.6287
|
||
19 O :px -0.0230 -0.2325 -0.6909 -1.5384 5.7173 0.3804 0.6340
|
||
20 O :px -0.0830 0.7376 1.3550 3.7281 1.8770 1.1975 3.3291
|
||
21 O :dxz -0.0068 -0.0016 0.0027 -0.0166 -0.0160 -0.0224 -0.0773
|
||
22 O :dxz -0.0299 0.0021 0.0370 0.0476 0.0152 -0.0026 0.0805
|
||
23 O :dxz -0.0225 -0.1492 -0.1437 -0.8896 -0.6896 -0.3891 -3.4004
|
||
24 O :fxxx 0.0002 0.0023 0.0053 0.0133 -0.0177 0.0006 0.0168
|
||
25 O :fxyy 0.0002 0.0023 0.0053 0.0133 -0.0177 0.0006 0.0168
|
||
26 O :fxzz 0.0035 0.0030 0.0014 0.0106 -0.0105 0.0016 0.0222
|
||
27 O :fxxx -0.0014 0.0456 0.0982 0.2619 -0.5006 -0.0128 0.2599
|
||
28 O :fxyy -0.0014 0.0456 0.0982 0.2619 -0.5006 -0.0128 0.2599
|
||
29 O :fxzz 0.0016 0.0648 0.1243 0.3799 -0.4047 0.0523 0.6573
|
||
30 O :g500 0.0010 -0.0001 -0.0025 -0.0079 -0.0171 -0.0092 -0.0229
|
||
31 O :g500 0.0010 -0.0001 -0.0025 -0.0079 -0.0171 -0.0092 -0.0229
|
||
32 O :g500 -0.0000 -0.0027 -0.0029 -0.0167 -0.0228 -0.0098 -0.0630
|
||
|
||
Orbital 8 9 10 11
|
||
1 C :px 0.0000 0.3192 0.2043 0.9105
|
||
2 C :px 0.0000 -0.4224 -1.2355 -2.6221
|
||
3 C :px -0.0000 -0.7172 1.5282 12.3778
|
||
4 C :px -0.0000 -0.3274 0.1788 -1.0143
|
||
5 C :dxz -0.0000 -0.6714 0.0328 0.3104
|
||
6 C :dxz 0.0000 3.4800 -1.2402 -1.7941
|
||
7 C :dxz 0.0000 -2.0430 0.1597 0.6349
|
||
8 C :fxxx 0.0234 -0.0114 0.0126 -0.0969
|
||
9 C :fxyy -0.0702 -0.0114 0.0126 -0.0969
|
||
10 C :fxzz 0.0000 -0.0895 -0.1695 -0.1004
|
||
11 C :fxxx -0.2153 -0.0900 -0.5570 -1.7067
|
||
12 C :fxyy 0.6460 -0.0900 -0.5570 -1.7067
|
||
13 C :fxzz 0.0000 -0.8632 0.3270 -1.7495
|
||
14 C :g500 -0.0042 -0.3068 0.0682 0.1485
|
||
15 C :g500 0.0127 -0.3068 0.0682 0.1485
|
||
16 C :g500 -0.0000 -0.4251 0.0721 0.1440
|
||
17 O :px -0.0000 -0.5649 -0.1927 0.0717
|
||
18 O :px 0.0000 -2.7881 -3.1212 0.7710
|
||
19 O :px -0.0000 12.4328 11.1131 -2.4299
|
||
20 O :px 0.0000 0.4205 -0.8039 -0.5415
|
||
21 O :dxz 0.0000 -0.0295 -0.0443 0.0172
|
||
22 O :dxz -0.0000 -0.1083 0.0979 -0.1177
|
||
23 O :dxz 0.0000 -0.5446 -1.4449 0.2117
|
||
24 O :fxxx -0.0004 -0.0473 -0.0464 0.0095
|
||
25 O :fxyy 0.0012 -0.0473 -0.0464 0.0095
|
||
26 O :fxzz 0.0000 -0.0298 -0.0244 0.0218
|
||
27 O :fxxx -0.0014 -1.2400 -1.3018 0.3160
|
||
28 O :fxyy 0.0042 -1.2400 -1.3018 0.3160
|
||
29 O :fxzz 0.0000 -1.2154 -1.1147 0.3479
|
||
30 O :g500 -0.0017 -0.0302 0.0013 0.0088
|
||
31 O :g500 0.0052 -0.0302 0.0013 0.0088
|
||
32 O :g500 0.0000 -0.0233 -0.0435 0.0047
|
||
|
||
Molecular orbitals for symmetry species 3 (B2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 C :py 0.6006 -0.1718 -0.5888 0.3306 -0.1824 1.2114 -0.0383
|
||
2 C :py -0.0266 -0.5956 0.8876 -0.6860 -0.0361 2.7811 -2.8574
|
||
3 C :py -0.1277 2.1581 -4.6994 0.1254 -3.0450 -13.0949 1.9914
|
||
4 C :py -0.1232 -1.7289 0.7054 -2.0502 -0.6670 0.7635 -1.4341
|
||
5 C :dyz 0.0303 0.0092 0.0374 -0.0104 -0.3119 0.0076 0.1338
|
||
6 C :dyz -0.0006 -0.0656 -0.2811 -0.5689 1.0684 -0.2125 -2.2936
|
||
7 C :dyz 0.0234 -0.1900 -0.1364 -1.3729 -2.8307 -0.6555 -2.0756
|
||
8 C :fxxy -0.0008 -0.0150 0.0228 -0.0080 0.0065 0.0665 -0.0311
|
||
9 C :fyyy -0.0008 -0.0150 0.0228 -0.0080 0.0065 0.0665 -0.0311
|
||
10 C :fyzz 0.0072 -0.0158 0.0190 -0.0327 -0.0470 0.0503 -0.1396
|
||
11 C :fxxy -0.0006 -0.2537 0.4476 -0.1353 0.1453 1.3566 -0.6793
|
||
12 C :fyyy -0.0006 -0.2537 0.4476 -0.1353 0.1453 1.3566 -0.6793
|
||
13 C :fyzz 0.0039 -0.2965 0.4038 -0.4149 -0.2074 1.2463 -1.4207
|
||
14 C :g500 0.0033 0.0013 0.0178 0.0099 -0.1279 0.0054 0.0837
|
||
15 C :g500 0.0033 0.0013 0.0178 0.0099 -0.1279 0.0054 0.0837
|
||
16 C :g500 0.0050 -0.0007 0.0165 -0.0036 -0.1795 -0.0054 0.0411
|
||
17 O :py 0.8170 0.3349 0.1876 -0.5768 0.4374 -0.0419 0.4437
|
||
18 O :py -0.0147 0.1012 0.2274 0.6140 -1.1170 0.0012 0.6287
|
||
19 O :py -0.0230 -0.2325 -0.6909 -1.5384 5.7173 0.3804 0.6340
|
||
20 O :py -0.0830 0.7376 1.3550 3.7281 1.8770 1.1975 3.3291
|
||
21 O :dyz -0.0068 -0.0016 0.0027 -0.0166 -0.0160 -0.0224 -0.0773
|
||
22 O :dyz -0.0299 0.0021 0.0370 0.0476 0.0152 -0.0026 0.0805
|
||
23 O :dyz -0.0225 -0.1492 -0.1437 -0.8896 -0.6896 -0.3891 -3.4004
|
||
24 O :fxxy 0.0002 0.0023 0.0053 0.0133 -0.0177 0.0006 0.0168
|
||
25 O :fyyy 0.0002 0.0023 0.0053 0.0133 -0.0177 0.0006 0.0168
|
||
26 O :fyzz 0.0035 0.0030 0.0014 0.0106 -0.0105 0.0016 0.0222
|
||
27 O :fxxy -0.0014 0.0456 0.0982 0.2619 -0.5006 -0.0128 0.2599
|
||
28 O :fyyy -0.0014 0.0456 0.0982 0.2619 -0.5006 -0.0128 0.2599
|
||
29 O :fyzz 0.0016 0.0648 0.1243 0.3799 -0.4047 0.0523 0.6573
|
||
30 O :g500 0.0010 -0.0001 -0.0025 -0.0079 -0.0171 -0.0092 -0.0229
|
||
31 O :g500 0.0010 -0.0001 -0.0025 -0.0079 -0.0171 -0.0092 -0.0229
|
||
32 O :g500 -0.0000 -0.0027 -0.0029 -0.0167 -0.0228 -0.0098 -0.0630
|
||
|
||
Orbital 8 9 10 11
|
||
1 C :py 0.0000 0.3192 0.2043 0.9105
|
||
2 C :py -0.0000 -0.4224 -1.2355 -2.6221
|
||
3 C :py -0.0000 -0.7172 1.5282 12.3778
|
||
4 C :py -0.0000 -0.3274 0.1788 -1.0143
|
||
5 C :dyz 0.0000 -0.6714 0.0328 0.3104
|
||
6 C :dyz -0.0000 3.4800 -1.2402 -1.7941
|
||
7 C :dyz -0.0000 -2.0430 0.1597 0.6349
|
||
8 C :fxxy -0.0702 -0.0114 0.0126 -0.0969
|
||
9 C :fyyy 0.0234 -0.0114 0.0126 -0.0969
|
||
10 C :fyzz 0.0000 -0.0895 -0.1695 -0.1004
|
||
11 C :fxxy 0.6460 -0.0900 -0.5570 -1.7067
|
||
12 C :fyyy -0.2153 -0.0900 -0.5570 -1.7067
|
||
13 C :fyzz -0.0000 -0.8632 0.3270 -1.7495
|
||
14 C :g500 0.0127 -0.3068 0.0682 0.1485
|
||
15 C :g500 -0.0042 -0.3068 0.0682 0.1485
|
||
16 C :g500 0.0000 -0.4251 0.0721 0.1440
|
||
17 O :py -0.0000 -0.5649 -0.1927 0.0717
|
||
18 O :py -0.0000 -2.7881 -3.1212 0.7710
|
||
19 O :py 0.0000 12.4328 11.1131 -2.4299
|
||
20 O :py 0.0000 0.4205 -0.8039 -0.5415
|
||
21 O :dyz -0.0000 -0.0295 -0.0443 0.0172
|
||
22 O :dyz 0.0000 -0.1083 0.0979 -0.1177
|
||
23 O :dyz -0.0000 -0.5446 -1.4449 0.2117
|
||
24 O :fxxy 0.0012 -0.0473 -0.0464 0.0095
|
||
25 O :fyyy -0.0004 -0.0473 -0.0464 0.0095
|
||
26 O :fyzz 0.0000 -0.0298 -0.0244 0.0218
|
||
27 O :fxxy 0.0042 -1.2400 -1.3018 0.3160
|
||
28 O :fyyy -0.0014 -1.2400 -1.3018 0.3160
|
||
29 O :fyzz 0.0000 -1.2154 -1.1147 0.3479
|
||
30 O :g500 0.0052 -0.0302 0.0013 0.0088
|
||
31 O :g500 -0.0017 -0.0302 0.0013 0.0088
|
||
32 O :g500 -0.0000 -0.0233 -0.0435 0.0047
|
||
|
||
Molecular orbitals for symmetry species 4 (A2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 C :dxy 0.4037 -0.1762 -1.1580 0.2708 -2.5075 1.0088 -0.1218
|
||
2 C :dxy -2.0838 0.9671 6.9730 -2.0057 11.4943 -5.1187 -0.8224
|
||
3 C :dxy 1.3079 -0.9025 -1.0126 -0.4571 -1.0790 -0.0159 -0.2906
|
||
4 C :fxyz -0.0026 -0.0315 0.0363 0.0180 -0.0769 -0.2433 -0.0682
|
||
5 C :fxyz 0.0544 -0.1342 -0.0993 -1.8744 0.1087 -0.4963 -1.2607
|
||
6 C :g500 0.1940 -0.0900 -0.5970 0.1484 -1.1998 0.5216 -0.0550
|
||
7 C :g500 0.1940 -0.0900 -0.5970 0.1484 -1.1998 0.5216 -0.0550
|
||
8 C :g500 0.1998 -0.1434 -0.5897 -0.0231 -1.2691 0.2466 -0.2231
|
||
9 O :dxy 0.0053 0.0791 -0.0193 0.0136 -0.0057 0.0098 0.0453
|
||
10 O :dxy 0.0156 -0.2143 0.1307 -0.0550 -0.3104 -0.8652 0.1043
|
||
11 O :dxy -0.0035 1.3884 -0.3994 1.8263 0.1712 1.4568 1.3797
|
||
12 O :fxyz -0.0027 0.0016 0.0003 0.0237 0.0137 0.0180 0.0916
|
||
13 O :fxyz 0.0110 -0.1342 -0.0143 -0.4417 -0.0683 -0.7863 -1.8132
|
||
14 O :g500 0.0005 0.0143 -0.0037 0.0066 -0.0071 -0.0180 0.0324
|
||
15 O :g500 0.0005 0.0143 -0.0037 0.0066 -0.0071 -0.0180 0.0324
|
||
16 O :g500 0.0021 0.0346 -0.0185 0.0512 -0.0100 0.0689 0.0807
|
||
|
||
Orbital 8 9 10
|
||
1 C :dxy -0.0000 -0.1437 -0.2946
|
||
2 C :dxy -0.0000 1.3856 5.4366
|
||
3 C :dxy -0.0000 0.2360 -0.1550
|
||
4 C :fxyz -0.0000 -0.3805 1.0901
|
||
5 C :fxyz 0.0000 1.2532 0.5810
|
||
6 C :g500 -0.2873 -0.1895 -0.6142
|
||
7 C :g500 0.2873 -0.1895 -0.6142
|
||
8 C :g500 0.0000 0.8298 0.1313
|
||
9 O :dxy 0.0000 -0.1078 -0.2122
|
||
10 O :dxy -0.0000 -0.0308 0.1207
|
||
11 O :dxy -0.0000 -1.0664 -0.8151
|
||
12 O :fxyz 0.0000 0.0604 -0.0763
|
||
13 O :fxyz 0.0000 0.7147 1.1847
|
||
14 O :g500 -0.0085 -0.0665 -0.1247
|
||
15 O :g500 0.0085 -0.0665 -0.1247
|
||
16 O :g500 0.0000 -0.2055 -0.1273
|
||
|
||
Total CPU time used in SIRIUS : 2.42 seconds
|
||
Total wall time used in SIRIUS : 0.84 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 14:02:32 2020
|
||
Host name : nazare050.cluster
|
||
|
||
NOTE: 1 informational messages have been issued.
|
||
Check output, result, and error files for "INFO".
|
||
|
||
NOTE: 1 warnings have been issued.
|
||
Check output, result, and error files for "WARNING".
|
||
|
||
|
||
.---------------------------------------.
|
||
| End of Wave Function Section (SIRIUS) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
.------------------------------------------.
|
||
| Starting in Coupled Cluster Section (CC) |
|
||
`------------------------------------------'
|
||
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* START OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 337
|
||
Number of t2 amplitudes : 118408
|
||
Total number of amplitudes in ccsd : 118745
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -112.8801834237021922
|
||
Iter. 1: Coupled cluster CC2 energy : -112.8801036626417158
|
||
Iter. 2: Coupled cluster CC2 energy : -112.8824902311191352
|
||
Iter. 3: Coupled cluster CC2 energy : -112.8828012466480430
|
||
Iter. 4: Coupled cluster CC2 energy : -112.8827344599771010
|
||
Iter. 5: Coupled cluster CC2 energy : -112.8827333621974276
|
||
Iter. 6: Coupled cluster CC2 energy : -112.8827351346085237
|
||
Iter. 7: Coupled cluster CC2 energy : -112.8827351863441493
|
||
Iter. 8: Coupled cluster CC2 energy : -112.8827350929378213
|
||
Iter. 9: Coupled cluster CC2 energy : -112.8827350957395055
|
||
|
||
CC2 energy converged to within 0.10D-07 is -112.882735095740
|
||
Final 2-norm of the CC vector function: 4.94524428D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -112.4560181234
|
||
|
||
Total MP2 energy: -112.8801834237
|
||
|
||
Total CC2 energy: -112.8827350957
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating singlet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
E-intermediates calculated
|
||
Fock-intermediate calculated
|
||
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
||
* *
|
||
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
|
||
+--------------------------+
|
||
! CC2 Excitation Energies !
|
||
+--------------------------+
|
||
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 118745
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.221
|
||
Start vector guessed from diagonal
|
||
... selected element no.222
|
||
Start vector guessed from diagonal
|
||
... selected element no.223
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4548741987 12.3777565885
|
||
2 0.4983195138 13.5599637491
|
||
3 0.6395611620 17.4033445036
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -112.427860897021120
|
||
@@ 1 2 -112.384415581949526
|
||
@@ 1 3 -112.243173933788825
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3778 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3891 %
|
||
|
||
Double Excitation Contribution : 3.6109 %
|
||
|
||
||T1||/||T2|| : 5.1666
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 221 | | 0.969826 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.064293 |
|
||
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.071174 |
|
||
| 1 1 1 1 | 7 1 5 5 | 227 221 | 25872 | -0.049514 |
|
||
| 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | -0.066940 |
|
||
| 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | -0.066940 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9804
|
||
|
||
Printed all single excitations greater than 0.196356
|
||
|
||
Printed all double excitations greater than 0.038005
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.5600 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3813 %
|
||
|
||
Double Excitation Contribution : 2.6187 %
|
||
|
||
||T1||/||T2|| : 6.0981
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 5 | 222 | | 0.970722 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.045241 |
|
||
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | -0.085076 |
|
||
| 1 1 1 1 | 7 2 5 5 | 227 222 | 25873 | -0.045784 |
|
||
| 2 1 2 1 | 2 2 1 5 | 277 222 | 38448 | -0.043258 |
|
||
| 3 1 3 1 | 2 2 1 5 | 308 222 | 47500 | -0.043258 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9785
|
||
|
||
Printed all single excitations greater than 0.197364
|
||
|
||
Printed all double excitations greater than 0.032365
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.4033 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0467 %
|
||
|
||
Double Excitation Contribution : 3.9533 %
|
||
|
||
||T1||/||T2|| : 4.9290
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 3 5 | 223 | | 0.948057 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.055769 |
|
||
| 1 1 1 1 | 3 2 5 5 | 223 222 | 24975 | -0.080075 |
|
||
| 1 1 1 1 | 7 3 5 5 | 227 223 | 25874 | -0.056033 |
|
||
| 2 1 2 1 | 2 3 1 5 | 277 223 | 38449 | -0.067593 |
|
||
| 3 1 3 1 | 2 3 1 5 | 308 223 | 47501 | -0.067593 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9595
|
||
|
||
Printed all single excitations greater than 0.196007
|
||
|
||
Printed all double excitations greater than 0.039766
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 237153
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.221
|
||
Start vector guessed from diagonal
|
||
... selected element no.222
|
||
Start vector guessed from diagonal
|
||
... selected element no.223
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4245841356 11.5535220431
|
||
2 0.4615381044 12.5590906870
|
||
3 0.5788650716 15.7517198696
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -112.458150960144891
|
||
@@ 1 2 -112.421196991317188
|
||
@@ 1 3 -112.303870024117842
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.5535 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2633 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1907 % / 0.5460 %
|
||
|
||
||T1||/||T2|| : 11.6080
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 221 | | 0.829821 |
|
||
| 1 1 | 2 5 | 222 | | 0.517883 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.018845 |
|
||
| 1 1 1 1 | 7 1 5 5 | 227 221 | (-) 25872 | -0.021292 |
|
||
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | -0.025728 |
|
||
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | -0.025728 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9793
|
||
|
||
|
||
Printed all single excitations greater than 0.199262
|
||
|
||
|
||
Printed all double excitations greater than 0.017166
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.5591 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1706 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1847 % / 0.6447 %
|
||
|
||
||T1||/||T2|| : 10.9351
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 221 | | -0.510298 |
|
||
| 1 1 | 2 5 | 222 | | 0.821837 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.040622 |
|
||
| 1 1 1 1 | 7 2 5 5 | 227 222 | (-) 25873 | -0.023435 |
|
||
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.019426 |
|
||
| 2 1 2 1 | 2 2 1 5 | 277 222 | (-) 38448 | -0.018920 |
|
||
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.019426 |
|
||
| 3 1 3 1 | 2 2 1 5 | 308 222 | (-) 47500 | -0.018920 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9693
|
||
|
||
|
||
Printed all single excitations greater than 0.199169
|
||
|
||
|
||
Printed all double excitations greater than 0.018214
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7517 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2631 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2882 % / 0.4487 %
|
||
|
||
||T1||/||T2|| : 11.6065
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 276 | | -0.520773 |
|
||
| 2 2 | 2 1 | 277 | | -0.387743 |
|
||
| 2 2 | 3 1 | 278 | | 0.208163 |
|
||
| 3 3 | 1 1 | 307 | | -0.520773 |
|
||
| 3 3 | 2 1 | 308 | | -0.387743 |
|
||
| 3 3 | 3 1 | 309 | | 0.208163 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.019807 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9644
|
||
|
||
|
||
Printed all single excitations greater than 0.199262
|
||
|
||
|
||
Printed all double excitations greater than 0.017168
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108480
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.125
|
||
Start vector guessed from diagonal
|
||
... selected element no.126
|
||
Start vector guessed from diagonal
|
||
... selected element no.156
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4130889397 11.2407218509
|
||
2 0.5296462198 14.4124067824
|
||
3 0.6349381377 17.2775456150
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -112.469646156045826
|
||
@@ 2 2 -112.353088875936109
|
||
@@ 2 3 -112.247796958019947
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2407 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4889 %
|
||
|
||
Double Excitation Contribution : 3.5111 %
|
||
|
||
||T1||/||T2|| : 5.2423
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 125 | | 0.927285 |
|
||
| 2 1 | 2 5 | 126 | | 0.269895 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 29 22 1 4 | 29 187 | 42065 | -0.048385 |
|
||
| 2 1 1 1 | 29 22 2 4 | 60 187 | 42096 | -0.046272 |
|
||
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.058802 |
|
||
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.074117 |
|
||
| 1 1 2 1 | 50 21 1 4 | 205 186 | 42015 | -0.050070 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9740
|
||
|
||
Printed all single excitations greater than 0.196458
|
||
|
||
Printed all double excitations greater than 0.037476
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.4124 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1233 %
|
||
|
||
Double Excitation Contribution : 2.8767 %
|
||
|
||
||T1||/||T2|| : 5.8105
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 125 | | -0.287429 |
|
||
| 2 1 | 2 5 | 126 | | 0.916610 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 16 23 5 4 | 140 188 | 42402 | -0.055557 |
|
||
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.045229 |
|
||
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.056974 |
|
||
| 1 1 2 1 | 16 23 1 4 | 171 188 | 42433 | -0.042522 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9659
|
||
|
||
Printed all single excitations greater than 0.197102
|
||
|
||
Printed all double excitations greater than 0.033922
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2775 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1718 %
|
||
|
||
Double Excitation Contribution : 4.8282 %
|
||
|
||
||T1||/||T2|| : 4.4398
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 94 | | 0.854816 |
|
||
| 2 1 | 2 4 | 95 | | 0.389370 |
|
||
| 2 1 | 3 4 | 96 | | -0.199781 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 31 30 3 3 | 93 140 | 31507 | 0.044352 |
|
||
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.059710 |
|
||
| 2 1 1 1 | 10 31 1 3 | 10 141 | 31650 | -0.053023 |
|
||
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.070606 |
|
||
| 1 1 2 1 | 49 30 1 3 | 204 140 | 31618 | 0.046135 |
|
||
| 1 1 2 1 | 50 30 1 3 | 205 140 | 31619 | -0.055016 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9699
|
||
|
||
Printed all single excitations greater than 0.195112
|
||
|
||
Printed all double excitations greater than 0.043946
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 216734
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.125
|
||
Start vector guessed from diagonal
|
||
... selected element no.126
|
||
Start vector guessed from diagonal
|
||
... selected element no.156
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3331615810 9.0657877841
|
||
2 0.4986867056 13.5699555478
|
||
3 0.5977043286 16.2643621295
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -112.549573514756105
|
||
@@ 2 2 -112.384048390091195
|
||
@@ 2 3 -112.285030767138366
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.0658 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4364 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1293 % / 0.4343 %
|
||
|
||
||T1||/||T2|| : 13.2825
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 125 | | 0.792506 |
|
||
| 2 1 | 2 5 | 126 | | 0.547135 |
|
||
| 2 1 | 3 5 | 127 | | -0.241147 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.017449 |
|
||
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.015206 |
|
||
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.020225 |
|
||
| 1 1 2 1 | 50 21 1 4 | 205 186 | (-) 42015 | 0.015353 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9934
|
||
|
||
|
||
Printed all single excitations greater than 0.199436
|
||
|
||
|
||
Printed all double excitations greater than 0.015015
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.5700 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1409 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1949 % / 0.6643 %
|
||
|
||
||T1||/||T2|| : 10.7423
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 125 | | -0.578054 |
|
||
| 2 1 | 2 5 | 126 | | 0.784334 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.023657 |
|
||
| 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.018562 |
|
||
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.022284 |
|
||
| 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.023908 |
|
||
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.022648 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9756
|
||
|
||
|
||
Printed all single excitations greater than 0.199139
|
||
|
||
|
||
Printed all double excitations greater than 0.018538
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.2644 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5630 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4306 % / 1.0064 %
|
||
|
||
||T1||/||T2|| : 8.2819
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 94 | | -0.792633 |
|
||
| 2 1 | 2 4 | 95 | | -0.523838 |
|
||
| 2 1 | 3 4 | 96 | | 0.236888 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.026163 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9795
|
||
|
||
|
||
Printed all single excitations greater than 0.198558
|
||
|
||
|
||
Printed all double excitations greater than 0.023975
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108480
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.125
|
||
Start vector guessed from diagonal
|
||
... selected element no.126
|
||
Start vector guessed from diagonal
|
||
... selected element no.172
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4130889397 11.2407218509
|
||
2 0.5296462198 14.4124067824
|
||
3 0.6349381377 17.2775456150
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -112.469646156045826
|
||
@@ 3 2 -112.353088875936450
|
||
@@ 3 3 -112.247796958019933
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2407 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4889 %
|
||
|
||
Double Excitation Contribution : 3.5111 %
|
||
|
||
||T1||/||T2|| : 5.2423
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 125 | | 0.927285 |
|
||
| 3 1 | 2 5 | 126 | | 0.269895 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 29 22 1 4 | 29 187 | 42065 | -0.046272 |
|
||
| 3 1 1 1 | 29 22 2 4 | 60 187 | 42096 | -0.048385 |
|
||
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.058802 |
|
||
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.074117 |
|
||
| 1 1 3 1 | 34 21 1 4 | 205 186 | 42015 | -0.050070 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9740
|
||
|
||
Printed all single excitations greater than 0.196458
|
||
|
||
Printed all double excitations greater than 0.037476
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.4124 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1233 %
|
||
|
||
Double Excitation Contribution : 2.8767 %
|
||
|
||
||T1||/||T2|| : 5.8105
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 125 | | -0.287429 |
|
||
| 3 1 | 2 5 | 126 | | 0.916610 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 16 23 5 4 | 140 188 | 42402 | -0.042522 |
|
||
| 4 1 2 1 | 16 23 1 4 | 171 188 | 42433 | -0.055557 |
|
||
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.045229 |
|
||
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.056974 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9659
|
||
|
||
Printed all single excitations greater than 0.197102
|
||
|
||
Printed all double excitations greater than 0.033922
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2775 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1718 %
|
||
|
||
Double Excitation Contribution : 4.8282 %
|
||
|
||
||T1||/||T2|| : 4.4398
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 94 | | 0.854816 |
|
||
| 3 1 | 2 4 | 95 | | 0.389370 |
|
||
| 3 1 | 3 4 | 96 | | -0.199781 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 31 30 3 3 | 93 140 | 31507 | 0.044352 |
|
||
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.070606 |
|
||
| 3 1 1 1 | 9 31 1 3 | 9 141 | 31649 | 0.046135 |
|
||
| 3 1 1 1 | 10 31 1 3 | 10 141 | 31650 | -0.055016 |
|
||
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.059710 |
|
||
| 1 1 3 1 | 34 30 1 3 | 205 140 | 31619 | -0.053023 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9699
|
||
|
||
Printed all single excitations greater than 0.195112
|
||
|
||
Printed all double excitations greater than 0.043946
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 216734
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.125
|
||
Start vector guessed from diagonal
|
||
... selected element no.126
|
||
Start vector guessed from diagonal
|
||
... selected element no.172
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3331615810 9.0657877841
|
||
2 0.4986867056 13.5699555478
|
||
3 0.5977043286 16.2643621295
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -112.549573514756091
|
||
@@ 3 2 -112.384048390091479
|
||
@@ 3 3 -112.285030767138352
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.0658 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4364 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1293 % / 0.4343 %
|
||
|
||
||T1||/||T2|| : 13.2825
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 125 | | 0.792506 |
|
||
| 3 1 | 2 5 | 126 | | 0.547135 |
|
||
| 3 1 | 3 5 | 127 | | -0.241147 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.017449 |
|
||
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.015206 |
|
||
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.020225 |
|
||
| 1 1 3 1 | 34 21 1 4 | 205 186 | (-) 42015 | 0.015353 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9934
|
||
|
||
|
||
Printed all single excitations greater than 0.199436
|
||
|
||
|
||
Printed all double excitations greater than 0.015015
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.5700 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1409 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1949 % / 0.6643 %
|
||
|
||
||T1||/||T2|| : 10.7423
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 125 | | -0.578054 |
|
||
| 3 1 | 2 5 | 126 | | 0.784334 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.018562 |
|
||
| 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.023657 |
|
||
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.022284 |
|
||
| 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.023908 |
|
||
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.022648 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9756
|
||
|
||
|
||
Printed all single excitations greater than 0.199139
|
||
|
||
|
||
Printed all double excitations greater than 0.018538
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.2644 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5630 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4306 % / 1.0064 %
|
||
|
||
||T1||/||T2|| : 8.2819
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 94 | | -0.792633 |
|
||
| 3 1 | 2 4 | 95 | | -0.523838 |
|
||
| 3 1 | 3 4 | 96 | | 0.236888 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | 0.026163 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9795
|
||
|
||
|
||
Printed all single excitations greater than 0.198558
|
||
|
||
|
||
Printed all double excitations greater than 0.023975
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 99072
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 81
|
||
Start vector guessed from diagonal
|
||
... selected element no.112
|
||
Start vector guessed from diagonal
|
||
... selected element no. 65
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6371655918 17.3381577231
|
||
2 0.6444335531 17.5359290104
|
||
3 0.7379730650 20.0812686071
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -112.245569503968440
|
||
@@ 4 2 -112.238301542668438
|
||
@@ 4 3 -112.144762030783397
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3382 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1732 %
|
||
|
||
Double Excitation Contribution : 2.8268 %
|
||
|
||
||T1||/||T2|| : 5.8631
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 112 | | 0.567503 |
|
||
| 2 3 | 2 1 | 113 | | 0.358826 |
|
||
| 3 2 | 1 1 | 81 | | -0.567503 |
|
||
| 3 2 | 2 1 | 82 | | -0.358826 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 4 3 | 95 63 | 14107 | 0.007678 |
|
||
| 3 2 1 1 | 1 2 3 4 | 63 95 | 21307 | -0.007678 |
|
||
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.008190 |
|
||
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.008190 |
|
||
| 4 2 2 1 | 4 1 1 3 | 159 63 | 14171 | 0.007364 |
|
||
| 4 2 2 1 | 9 1 1 3 | 164 63 | 14176 | -0.010170 |
|
||
| 4 2 2 1 | 4 1 1 5 | 159 125 | 28183 | 0.013885 |
|
||
| 4 2 2 1 | 11 1 1 5 | 166 125 | 28190 | 0.007167 |
|
||
| 4 2 2 1 | 4 2 1 5 | 159 126 | 28409 | 0.010621 |
|
||
| 4 2 2 1 | 11 2 1 5 | 166 126 | 28416 | 0.008042 |
|
||
| 1 2 3 1 | 40 1 1 3 | 211 63 | 14223 | -0.007364 |
|
||
| 1 2 3 1 | 41 1 1 3 | 212 63 | 14224 | -0.010170 |
|
||
| 1 2 3 1 | 40 1 1 5 | 211 125 | 28235 | -0.013885 |
|
||
| 1 2 3 1 | 42 1 1 5 | 213 125 | 28237 | -0.007167 |
|
||
| 1 2 3 1 | 40 2 1 5 | 211 126 | 28461 | -0.010621 |
|
||
| 1 2 3 1 | 42 2 1 5 | 213 126 | 28463 | -0.008042 |
|
||
| 3 1 1 2 | 1 1 3 1 | 63 156 | 35093 | 0.007364 |
|
||
| 3 1 1 2 | 1 1 5 1 | 125 156 | 35155 | 0.013885 |
|
||
| 3 1 1 2 | 2 1 5 1 | 126 156 | 35156 | 0.010621 |
|
||
| 3 1 1 2 | 1 2 3 1 | 63 157 | 35319 | 0.010170 |
|
||
| 3 1 1 2 | 1 3 5 1 | 125 158 | 35607 | 0.007167 |
|
||
| 3 1 1 2 | 2 3 5 1 | 126 158 | 35608 | 0.008042 |
|
||
| 3 1 1 2 | 1 20 3 1 | 63 175 | 39387 | 0.007364 |
|
||
| 3 1 1 2 | 1 20 5 1 | 125 175 | 39449 | 0.013885 |
|
||
| 3 1 1 2 | 2 20 5 1 | 126 175 | 39450 | 0.010621 |
|
||
| 3 1 1 2 | 1 25 3 1 | 63 180 | 40517 | -0.010170 |
|
||
| 3 1 1 2 | 1 27 5 1 | 125 182 | 41031 | 0.007167 |
|
||
| 3 1 1 2 | 2 27 5 1 | 126 182 | 41032 | 0.008042 |
|
||
| 4 1 1 1 | 7 45 1 3 | 7 155 | 72951 | -0.007862 |
|
||
| 4 1 1 1 | 4 27 1 4 | 4 192 | 78202 | -0.015159 |
|
||
| 4 1 1 1 | 6 27 1 4 | 6 192 | 78204 | 0.013748 |
|
||
| 4 1 1 1 | 9 27 1 4 | 9 192 | 78207 | -0.007869 |
|
||
| 4 1 1 1 | 11 27 1 4 | 11 192 | 78209 | -0.011552 |
|
||
| 4 1 1 1 | 16 27 1 4 | 16 192 | 78214 | -0.007091 |
|
||
| 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | 0.017779 |
|
||
| 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | -0.009717 |
|
||
| 4 1 1 1 | 14 27 4 4 | 62 192 | 78260 | 0.007862 |
|
||
| 4 1 1 1 | 15 27 4 4 | 63 192 | 78261 | -0.010009 |
|
||
| 4 1 1 1 | 1 27 5 4 | 65 192 | 78263 | 0.012036 |
|
||
| 4 1 1 1 | 2 27 5 4 | 66 192 | 78264 | 0.012192 |
|
||
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.029445 |
|
||
| 4 1 1 1 | 4 28 1 4 | 4 193 | 78344 | -0.008210 |
|
||
| 4 1 1 1 | 5 28 1 4 | 5 193 | 78345 | 0.024764 |
|
||
| 4 1 1 1 | 6 28 1 4 | 6 193 | 78346 | -0.008015 |
|
||
| 4 1 1 1 | 8 28 1 4 | 8 193 | 78348 | -0.009921 |
|
||
| 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | -0.014971 |
|
||
| 4 1 1 1 | 10 30 2 4 | 26 195 | 78650 | -0.011002 |
|
||
| 4 1 1 1 | 11 30 2 4 | 27 195 | 78651 | 0.015810 |
|
||
| 4 1 1 1 | 14 30 2 4 | 30 195 | 78654 | -0.007513 |
|
||
| 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | -0.012651 |
|
||
| 4 1 1 1 | 9 30 4 4 | 57 195 | 78681 | -0.011002 |
|
||
| 4 1 1 1 | 10 30 4 4 | 58 195 | 78682 | 0.013163 |
|
||
| 4 1 1 1 | 8 32 2 4 | 24 197 | 78932 | 0.007212 |
|
||
| 4 1 1 1 | 2 45 3 5 | 34 265 | 88598 | -0.008396 |
|
||
| 4 1 1 1 | 1 46 1 5 | 1 266 | 88707 | 0.007862 |
|
||
| 4 1 1 1 | 2 46 1 5 | 2 266 | 88708 | 0.010009 |
|
||
| 4 1 1 1 | 4 46 1 5 | 4 266 | 88710 | -0.012036 |
|
||
| 4 1 1 1 | 5 46 1 5 | 5 266 | 88711 | -0.012192 |
|
||
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.029445 |
|
||
| 4 1 1 1 | 6 46 4 5 | 54 266 | 88760 | 0.008210 |
|
||
| 4 1 1 1 | 7 46 4 5 | 55 266 | 88761 | -0.024764 |
|
||
| 4 1 1 1 | 8 46 4 5 | 56 266 | 88762 | 0.008015 |
|
||
| 4 1 1 1 | 10 46 4 5 | 58 266 | 88764 | 0.009921 |
|
||
| 4 1 1 1 | 3 48 4 5 | 51 268 | 89041 | 0.007056 |
|
||
| 4 1 1 1 | 2 51 2 5 | 18 271 | 89434 | -0.006771 |
|
||
| 4 1 1 1 | 5 55 5 5 | 69 275 | 90053 | -0.007082 |
|
||
| 4 1 1 1 | 10 55 5 5 | 74 275 | 90058 | -0.007899 |
|
||
| 3 1 2 1 | 15 26 1 4 | 95 191 | 78151 | 0.008396 |
|
||
| 3 1 2 1 | 30 32 1 4 | 110 197 | 79018 | 0.006771 |
|
||
| 3 1 2 1 | 5 45 1 5 | 85 265 | 88649 | 0.015159 |
|
||
| 3 1 2 1 | 7 45 1 5 | 87 265 | 88651 | -0.013748 |
|
||
| 3 1 2 1 | 10 45 1 5 | 90 265 | 88654 | 0.007869 |
|
||
| 3 1 2 1 | 12 45 1 5 | 92 265 | 88656 | 0.011552 |
|
||
| 3 1 2 1 | 17 45 1 5 | 97 265 | 88661 | 0.007091 |
|
||
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.029445 |
|
||
| 3 1 2 1 | 6 46 1 5 | 86 266 | 88792 | -0.027405 |
|
||
| 3 1 2 1 | 7 46 1 5 | 87 266 | 88793 | 0.007286 |
|
||
| 3 1 2 1 | 9 46 1 5 | 89 266 | 88795 | 0.012424 |
|
||
| 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | 0.012651 |
|
||
| 3 1 2 1 | 27 48 1 5 | 107 268 | 89097 | 0.011002 |
|
||
| 3 1 2 1 | 28 48 1 5 | 108 268 | 89098 | -0.013163 |
|
||
| 3 1 2 1 | 25 50 1 5 | 105 270 | 89379 | -0.007212 |
|
||
| 2 1 3 1 | 7 44 1 3 | 118 154 | 72920 | 0.007862 |
|
||
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.029445 |
|
||
| 2 1 3 1 | 5 27 1 4 | 116 192 | 78314 | 0.027405 |
|
||
| 2 1 3 1 | 6 27 1 4 | 117 192 | 78315 | -0.007286 |
|
||
| 2 1 3 1 | 8 27 1 4 | 119 192 | 78317 | -0.012424 |
|
||
| 2 1 3 1 | 1 29 1 4 | 112 194 | 78594 | -0.007056 |
|
||
| 2 1 3 1 | 19 36 1 4 | 130 201 | 79606 | 0.007082 |
|
||
| 2 1 3 1 | 24 36 1 4 | 135 201 | 79611 | 0.007899 |
|
||
| 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | -0.017779 |
|
||
| 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | 0.009717 |
|
||
| 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | 0.014971 |
|
||
| 2 1 3 1 | 27 48 1 5 | 138 268 | 89128 | 0.011002 |
|
||
| 2 1 3 1 | 28 48 1 5 | 139 268 | 89129 | -0.015810 |
|
||
| 2 1 3 1 | 31 48 1 5 | 142 268 | 89132 | 0.007513 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9578
|
||
|
||
Printed all single excitations greater than 0.197153
|
||
|
||
Printed all double excitations greater than 0.006725
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5359 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7786 %
|
||
|
||
Double Excitation Contribution : 3.2214 %
|
||
|
||
||T1||/||T2|| : 5.4811
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 112 | | 0.579527 |
|
||
| 2 3 | 2 1 | 113 | | 0.344687 |
|
||
| 3 2 | 1 1 | 81 | | 0.579527 |
|
||
| 3 2 | 2 1 | 82 | | 0.344687 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 3 3 | 63 63 | 14075 | 0.009892 |
|
||
| 3 2 1 1 | 2 1 4 3 | 95 63 | 14107 | -0.010382 |
|
||
| 3 2 1 1 | 1 1 5 3 | 125 63 | 14137 | -0.007713 |
|
||
| 3 2 1 1 | 2 2 4 3 | 95 64 | 14333 | -0.007205 |
|
||
| 3 2 1 1 | 1 1 4 4 | 94 94 | 21112 | 0.012819 |
|
||
| 3 2 1 1 | 2 1 4 4 | 95 94 | 21113 | 0.011015 |
|
||
| 3 2 1 1 | 1 2 3 4 | 63 95 | 21307 | -0.010382 |
|
||
| 3 2 1 1 | 2 2 3 4 | 64 95 | 21308 | -0.007205 |
|
||
| 3 2 1 1 | 1 2 4 4 | 94 95 | 21338 | 0.011015 |
|
||
| 3 2 1 1 | 2 2 4 4 | 95 95 | 21339 | 0.008246 |
|
||
| 3 2 1 1 | 1 1 3 5 | 63 125 | 28087 | -0.007713 |
|
||
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.024513 |
|
||
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.021032 |
|
||
| 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | 0.010621 |
|
||
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.021032 |
|
||
| 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.015270 |
|
||
| 3 2 1 1 | 3 2 5 5 | 127 126 | 28377 | 0.007292 |
|
||
| 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | 0.010621 |
|
||
| 3 2 1 1 | 2 3 5 5 | 126 127 | 28602 | 0.007292 |
|
||
| 4 2 2 1 | 4 1 1 3 | 159 63 | 14171 | -0.007474 |
|
||
| 4 2 2 1 | 9 1 1 3 | 164 63 | 14176 | 0.010338 |
|
||
| 4 2 2 1 | 4 1 1 5 | 159 125 | 28183 | -0.014089 |
|
||
| 4 2 2 1 | 4 2 1 5 | 159 126 | 28409 | -0.010600 |
|
||
| 4 2 2 1 | 11 2 1 5 | 166 126 | 28416 | -0.007822 |
|
||
| 1 2 3 1 | 41 1 1 3 | 212 63 | 14224 | 0.008491 |
|
||
| 3 1 1 2 | 1 2 3 1 | 63 157 | 35319 | 0.008491 |
|
||
| 3 1 1 2 | 1 20 3 1 | 63 175 | 39387 | 0.007474 |
|
||
| 3 1 1 2 | 1 20 5 1 | 125 175 | 39449 | 0.014089 |
|
||
| 3 1 1 2 | 2 20 5 1 | 126 175 | 39450 | 0.010600 |
|
||
| 3 1 1 2 | 1 25 3 1 | 63 180 | 40517 | -0.010338 |
|
||
| 3 1 1 2 | 2 27 5 1 | 126 182 | 41032 | 0.007822 |
|
||
| 4 1 2 2 | 4 20 1 1 | 159 175 | 39483 | 0.009713 |
|
||
| 1 1 3 2 | 40 1 1 1 | 211 156 | 35241 | 0.009381 |
|
||
| 4 1 1 1 | 4 27 1 4 | 4 192 | 78202 | 0.015919 |
|
||
| 4 1 1 1 | 6 27 1 4 | 6 192 | 78204 | -0.014376 |
|
||
| 4 1 1 1 | 9 27 1 4 | 9 192 | 78207 | 0.008254 |
|
||
| 4 1 1 1 | 11 27 1 4 | 11 192 | 78209 | 0.012054 |
|
||
| 4 1 1 1 | 16 27 1 4 | 16 192 | 78214 | 0.007427 |
|
||
| 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | -0.018905 |
|
||
| 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | 0.010090 |
|
||
| 4 1 1 1 | 14 27 4 4 | 62 192 | 78260 | -0.008045 |
|
||
| 4 1 1 1 | 15 27 4 4 | 63 192 | 78261 | 0.010320 |
|
||
| 4 1 1 1 | 1 27 5 4 | 65 192 | 78263 | -0.012735 |
|
||
| 4 1 1 1 | 2 27 5 4 | 66 192 | 78264 | -0.012668 |
|
||
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.031732 |
|
||
| 4 1 1 1 | 4 28 1 4 | 4 193 | 78344 | 0.008721 |
|
||
| 4 1 1 1 | 5 28 1 4 | 5 193 | 78345 | -0.025184 |
|
||
| 4 1 1 1 | 6 28 1 4 | 6 193 | 78346 | 0.007528 |
|
||
| 4 1 1 1 | 8 28 1 4 | 8 193 | 78348 | 0.010413 |
|
||
| 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | 0.015118 |
|
||
| 4 1 1 1 | 10 30 2 4 | 26 195 | 78650 | 0.011046 |
|
||
| 4 1 1 1 | 11 30 2 4 | 27 195 | 78651 | -0.015392 |
|
||
| 4 1 1 1 | 14 30 2 4 | 30 195 | 78654 | 0.007276 |
|
||
| 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | 0.013025 |
|
||
| 4 1 1 1 | 9 30 4 4 | 57 195 | 78681 | 0.012759 |
|
||
| 4 1 1 1 | 10 30 4 4 | 58 195 | 78682 | -0.013756 |
|
||
| 4 1 1 1 | 8 32 2 4 | 24 197 | 78932 | -0.007412 |
|
||
| 4 1 1 1 | 2 45 3 5 | 34 265 | 88598 | -0.008742 |
|
||
| 4 1 1 1 | 1 46 1 5 | 1 266 | 88707 | 0.008045 |
|
||
| 4 1 1 1 | 2 46 1 5 | 2 266 | 88708 | 0.010320 |
|
||
| 4 1 1 1 | 4 46 1 5 | 4 266 | 88710 | -0.012735 |
|
||
| 4 1 1 1 | 5 46 1 5 | 5 266 | 88711 | -0.012668 |
|
||
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.031732 |
|
||
| 4 1 1 1 | 6 46 4 5 | 54 266 | 88760 | 0.008721 |
|
||
| 4 1 1 1 | 7 46 4 5 | 55 266 | 88761 | -0.025184 |
|
||
| 4 1 1 1 | 8 46 4 5 | 56 266 | 88762 | 0.007528 |
|
||
| 4 1 1 1 | 10 46 4 5 | 58 266 | 88764 | 0.010413 |
|
||
| 4 1 1 1 | 2 51 2 5 | 18 271 | 89434 | -0.007427 |
|
||
| 4 1 1 1 | 10 55 5 5 | 74 275 | 90058 | -0.007709 |
|
||
| 3 1 2 1 | 15 26 1 4 | 95 191 | 78151 | -0.008742 |
|
||
| 3 1 2 1 | 30 32 1 4 | 110 197 | 79018 | -0.007427 |
|
||
| 3 1 2 1 | 5 45 1 5 | 85 265 | 88649 | 0.015919 |
|
||
| 3 1 2 1 | 7 45 1 5 | 87 265 | 88651 | -0.014376 |
|
||
| 3 1 2 1 | 10 45 1 5 | 90 265 | 88654 | 0.008254 |
|
||
| 3 1 2 1 | 12 45 1 5 | 92 265 | 88656 | 0.012054 |
|
||
| 3 1 2 1 | 17 45 1 5 | 97 265 | 88661 | 0.007427 |
|
||
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.035433 |
|
||
| 3 1 2 1 | 5 46 1 5 | 85 266 | 88791 | 0.008588 |
|
||
| 3 1 2 1 | 6 46 1 5 | 86 266 | 88792 | -0.029509 |
|
||
| 3 1 2 1 | 7 46 1 5 | 87 266 | 88793 | 0.007947 |
|
||
| 3 1 2 1 | 9 46 1 5 | 89 266 | 88795 | 0.012899 |
|
||
| 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | 0.013025 |
|
||
| 3 1 2 1 | 27 48 1 5 | 107 268 | 89097 | 0.012759 |
|
||
| 3 1 2 1 | 28 48 1 5 | 108 268 | 89098 | -0.013756 |
|
||
| 3 1 2 1 | 25 50 1 5 | 105 270 | 89379 | -0.007412 |
|
||
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.035433 |
|
||
| 2 1 3 1 | 4 27 1 4 | 115 192 | 78313 | 0.008588 |
|
||
| 2 1 3 1 | 5 27 1 4 | 116 192 | 78314 | -0.029509 |
|
||
| 2 1 3 1 | 6 27 1 4 | 117 192 | 78315 | 0.007947 |
|
||
| 2 1 3 1 | 8 27 1 4 | 119 192 | 78317 | 0.012899 |
|
||
| 2 1 3 1 | 24 36 1 4 | 135 201 | 79611 | -0.007709 |
|
||
| 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | -0.018905 |
|
||
| 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | 0.010090 |
|
||
| 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | 0.015118 |
|
||
| 2 1 3 1 | 27 48 1 5 | 138 268 | 89128 | 0.011046 |
|
||
| 2 1 3 1 | 28 48 1 5 | 139 268 | 89129 | -0.015392 |
|
||
| 2 1 3 1 | 31 48 1 5 | 142 268 | 89132 | 0.007276 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9636
|
||
|
||
Printed all single excitations greater than 0.196752
|
||
|
||
Printed all double excitations greater than 0.007179
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.0813 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5292 %
|
||
|
||
Double Excitation Contribution : 3.4708 %
|
||
|
||
||T1||/||T2|| : 5.2737
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 5 | 65 | | 0.968171 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.057477 |
|
||
| 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | -0.059569 |
|
||
| 4 1 1 1 | 16 44 4 3 | 64 154 | 72866 | -0.062177 |
|
||
| 4 1 1 1 | 3 44 5 3 | 67 154 | 72869 | -0.042989 |
|
||
| 4 1 1 1 | 5 44 5 3 | 69 154 | 72871 | -0.052451 |
|
||
| 4 1 1 1 | 8 45 1 3 | 8 155 | 72952 | -0.042267 |
|
||
| 2 1 3 1 | 8 44 1 3 | 119 154 | 72921 | -0.042267 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9779
|
||
|
||
Printed all single excitations greater than 0.196499
|
||
|
||
Printed all double excitations greater than 0.037260
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 198002
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 81
|
||
Start vector guessed from diagonal
|
||
... selected element no.112
|
||
Start vector guessed from diagonal
|
||
... selected element no. 65
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6084212764 16.5559851125
|
||
2 0.6368192061 17.3287320895
|
||
3 0.7242384188 19.7075298730
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -112.274313819382812
|
||
@@ 4 2 -112.245915889637786
|
||
@@ 4 3 -112.158496676961420
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5560 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2093 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2110 % / 0.5797 %
|
||
|
||
||T1||/||T2|| : 11.2015
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 112 | | 0.542569 |
|
||
| 2 3 | 2 1 | 113 | | 0.377694 |
|
||
| 3 2 | 1 1 | 81 | | 0.542569 |
|
||
| 3 2 | 2 1 | 82 | | 0.377694 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 2 2 1 | 9 1 1 3 | 164 63 | (-) 14176 | -0.003846 |
|
||
| 4 2 2 1 | 4 1 1 5 | 159 125 | (-) 28183 | -0.003638 |
|
||
| 1 2 3 1 | 41 1 1 3 | 212 63 | (-) 14224 | -0.004733 |
|
||
| 1 2 3 1 | 40 1 1 5 | 211 125 | (-) 28235 | -0.004870 |
|
||
| 1 2 3 1 | 40 2 1 5 | 211 126 | (+) 28461 | -0.004256 |
|
||
| 1 2 3 1 | 40 2 1 5 | 211 126 | (-) 28461 | -0.003790 |
|
||
| 1 2 3 1 | 42 2 1 5 | 213 126 | (-) 28463 | -0.003653 |
|
||
| 3 1 1 2 | 1 1 5 1 | 125 156 | (-) 35155 | 0.004870 |
|
||
| 3 1 1 2 | 2 1 5 1 | 126 156 | (+) 35156 | -0.004256 |
|
||
| 3 1 1 2 | 2 1 5 1 | 126 156 | (-) 35156 | 0.003790 |
|
||
| 3 1 1 2 | 1 2 3 1 | 63 157 | (-) 35319 | 0.004733 |
|
||
| 3 1 1 2 | 2 3 5 1 | 126 158 | (-) 35608 | 0.003653 |
|
||
| 3 1 1 2 | 1 20 5 1 | 125 175 | (-) 39449 | -0.003638 |
|
||
| 3 1 1 2 | 1 25 3 1 | 63 180 | (-) 40517 | -0.003846 |
|
||
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | -0.003957 |
|
||
| 4 1 1 1 | 8 45 1 3 | 8 155 | (-) 72952 | -0.003941 |
|
||
| 4 1 1 1 | 4 27 1 4 | 4 192 | (+) 78202 | 0.006699 |
|
||
| 4 1 1 1 | 4 27 1 4 | 4 192 | (-) 78202 | -0.006839 |
|
||
| 4 1 1 1 | 6 27 1 4 | 6 192 | (+) 78204 | -0.005163 |
|
||
| 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | 0.006240 |
|
||
| 4 1 1 1 | 9 27 1 4 | 9 192 | (+) 78207 | 0.003649 |
|
||
| 4 1 1 1 | 9 27 1 4 | 9 192 | (-) 78207 | -0.003559 |
|
||
| 4 1 1 1 | 11 27 1 4 | 11 192 | (+) 78209 | 0.004548 |
|
||
| 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | -0.005287 |
|
||
| 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | -0.005704 |
|
||
| 4 1 1 1 | 12 27 4 4 | 60 192 | (-) 78258 | 0.007767 |
|
||
| 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | 0.004949 |
|
||
| 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | -0.004514 |
|
||
| 4 1 1 1 | 14 27 4 4 | 62 192 | (-) 78260 | 0.003683 |
|
||
| 4 1 1 1 | 15 27 4 4 | 63 192 | (+) 78261 | 0.005351 |
|
||
| 4 1 1 1 | 15 27 4 4 | 63 192 | (-) 78261 | -0.004754 |
|
||
| 4 1 1 1 | 1 27 5 4 | 65 192 | (+) 78263 | -0.003998 |
|
||
| 4 1 1 1 | 1 27 5 4 | 65 192 | (-) 78263 | 0.005286 |
|
||
| 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | -0.004531 |
|
||
| 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | 0.005594 |
|
||
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | -0.011265 |
|
||
| 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | -0.009891 |
|
||
| 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | 0.010801 |
|
||
| 4 1 1 1 | 6 28 1 4 | 6 193 | (+) 78346 | 0.005793 |
|
||
| 4 1 1 1 | 8 28 1 4 | 8 193 | (+) 78348 | 0.003593 |
|
||
| 4 1 1 1 | 8 28 1 4 | 8 193 | (-) 78348 | -0.004552 |
|
||
| 4 1 1 1 | 10 28 1 4 | 10 193 | (+) 78350 | -0.004379 |
|
||
| 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | -0.007343 |
|
||
| 4 1 1 1 | 10 30 2 4 | 26 195 | (-) 78650 | -0.004512 |
|
||
| 4 1 1 1 | 11 30 2 4 | 27 195 | (-) 78651 | 0.007636 |
|
||
| 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | -0.006219 |
|
||
| 4 1 1 1 | 9 30 4 4 | 57 195 | (-) 78681 | -0.005401 |
|
||
| 4 1 1 1 | 10 30 4 4 | 58 195 | (-) 78682 | 0.006739 |
|
||
| 4 1 1 1 | 11 30 4 4 | 59 195 | (+) 78683 | 0.004153 |
|
||
| 4 1 1 1 | 2 45 3 5 | 34 265 | (+) 88598 | -0.004002 |
|
||
| 4 1 1 1 | 2 45 3 5 | 34 265 | (-) 88598 | 0.003865 |
|
||
| 4 1 1 1 | 1 46 1 5 | 1 266 | (-) 88707 | -0.003683 |
|
||
| 4 1 1 1 | 2 46 1 5 | 2 266 | (+) 88708 | 0.005351 |
|
||
| 4 1 1 1 | 2 46 1 5 | 2 266 | (-) 88708 | -0.004754 |
|
||
| 4 1 1 1 | 4 46 1 5 | 4 266 | (+) 88710 | -0.003998 |
|
||
| 4 1 1 1 | 4 46 1 5 | 4 266 | (-) 88710 | 0.005286 |
|
||
| 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | -0.004531 |
|
||
| 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | 0.005594 |
|
||
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.011265 |
|
||
| 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | 0.010801 |
|
||
| 4 1 1 1 | 10 46 4 5 | 58 266 | (-) 88764 | -0.004552 |
|
||
| 4 1 1 1 | 7 48 4 5 | 55 268 | (+) 89045 | 0.004088 |
|
||
| 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | 0.009891 |
|
||
| 4 1 1 1 | 6 53 5 5 | 70 273 | (+) 89770 | -0.005793 |
|
||
| 4 1 1 1 | 7 53 5 5 | 71 273 | (+) 89771 | -0.004153 |
|
||
| 4 1 1 1 | 5 55 5 5 | 69 275 | (-) 90053 | 0.003584 |
|
||
| 4 1 1 1 | 10 55 5 5 | 74 275 | (-) 90058 | 0.003930 |
|
||
| 3 1 2 1 | 15 26 1 4 | 95 191 | (+) 78151 | -0.004002 |
|
||
| 3 1 2 1 | 15 26 1 4 | 95 191 | (-) 78151 | 0.003865 |
|
||
| 3 1 2 1 | 5 45 1 5 | 85 265 | (+) 88649 | 0.006699 |
|
||
| 3 1 2 1 | 5 45 1 5 | 85 265 | (-) 88649 | -0.006839 |
|
||
| 3 1 2 1 | 7 45 1 5 | 87 265 | (+) 88651 | -0.005163 |
|
||
| 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | 0.006240 |
|
||
| 3 1 2 1 | 10 45 1 5 | 90 265 | (+) 88654 | 0.003649 |
|
||
| 3 1 2 1 | 10 45 1 5 | 90 265 | (-) 88654 | -0.003559 |
|
||
| 3 1 2 1 | 12 45 1 5 | 92 265 | (+) 88656 | 0.004548 |
|
||
| 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | -0.005287 |
|
||
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.013024 |
|
||
| 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | 0.012833 |
|
||
| 3 1 2 1 | 7 46 1 5 | 87 266 | (-) 88793 | -0.003709 |
|
||
| 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | -0.005709 |
|
||
| 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | -0.006219 |
|
||
| 3 1 2 1 | 27 48 1 5 | 107 268 | (-) 89097 | -0.005401 |
|
||
| 3 1 2 1 | 28 48 1 5 | 108 268 | (-) 89098 | 0.006739 |
|
||
| 2 1 3 1 | 8 44 1 3 | 119 154 | (-) 72921 | -0.003941 |
|
||
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.013024 |
|
||
| 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | 0.012833 |
|
||
| 2 1 3 1 | 6 27 1 4 | 117 192 | (-) 78315 | -0.003709 |
|
||
| 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | -0.005709 |
|
||
| 2 1 3 1 | 5 29 1 4 | 116 194 | (+) 78598 | 0.004088 |
|
||
| 2 1 3 1 | 19 36 1 4 | 130 201 | (-) 79606 | 0.003584 |
|
||
| 2 1 3 1 | 24 36 1 4 | 135 201 | (-) 79611 | 0.003930 |
|
||
| 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | -0.005704 |
|
||
| 2 1 3 1 | 30 45 1 5 | 141 265 | (-) 88705 | 0.007767 |
|
||
| 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | 0.004949 |
|
||
| 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | -0.004514 |
|
||
| 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | -0.007343 |
|
||
| 2 1 3 1 | 27 48 1 5 | 138 268 | (-) 89128 | -0.004512 |
|
||
| 2 1 3 1 | 28 48 1 5 | 139 268 | (-) 89129 | 0.007636 |
|
||
| 4 2 1 2 | 2 3 3 1 | 34 278 | (+) 90444 | -0.003593 |
|
||
| 2 2 3 2 | 29 7 1 1 | 140 282 | (+) 91118 | 0.004379 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9369
|
||
|
||
|
||
Printed all single excitations greater than 0.199208
|
||
|
||
|
||
Printed all double excitations greater than 0.003557
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3287 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9824 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2540 % / 0.7636 %
|
||
|
||
||T1||/||T2|| : 9.8626
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 112 | | -0.573261 |
|
||
| 2 3 | 2 1 | 113 | | -0.361091 |
|
||
| 3 2 | 1 1 | 81 | | 0.573261 |
|
||
| 3 2 | 2 1 | 82 | | 0.361091 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 14075 | -0.004883 |
|
||
| 3 2 1 1 | 2 1 4 3 | 95 63 | (-) 14107 | 0.005178 |
|
||
| 3 2 1 1 | 1 1 4 4 | 94 94 | (-) 21112 | -0.006298 |
|
||
| 3 2 1 1 | 2 1 4 4 | 95 94 | (-) 21113 | -0.005513 |
|
||
| 3 2 1 1 | 1 2 3 4 | 63 95 | (-) 21307 | 0.005178 |
|
||
| 3 2 1 1 | 1 2 4 4 | 94 95 | (-) 21338 | -0.005513 |
|
||
| 3 2 1 1 | 2 2 4 4 | 95 95 | (-) 21339 | -0.004265 |
|
||
| 3 2 1 1 | 1 1 3 5 | 63 125 | (+) 28087 | 0.005169 |
|
||
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.012175 |
|
||
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.010483 |
|
||
| 3 2 1 1 | 3 1 5 5 | 127 125 | (-) 28151 | -0.005347 |
|
||
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.010483 |
|
||
| 3 2 1 1 | 2 2 5 5 | 126 126 | (-) 28376 | 0.007857 |
|
||
| 3 2 1 1 | 1 3 5 5 | 125 127 | (-) 28601 | -0.005347 |
|
||
| 4 2 2 1 | 9 1 1 3 | 164 63 | (-) 14176 | -0.004174 |
|
||
| 1 2 3 1 | 41 1 1 3 | 212 63 | (-) 14224 | -0.004174 |
|
||
| 3 1 1 2 | 1 2 3 1 | 63 157 | (-) 35319 | -0.004174 |
|
||
| 3 1 1 2 | 1 25 3 1 | 63 180 | (-) 40517 | 0.004174 |
|
||
| 4 1 2 2 | 4 20 1 1 | 159 175 | (-) 39483 | 0.004858 |
|
||
| 1 1 3 2 | 40 1 1 1 | 211 156 | (-) 35241 | -0.004858 |
|
||
| 4 1 1 1 | 4 27 1 4 | 4 192 | (+) 78202 | 0.007468 |
|
||
| 4 1 1 1 | 4 27 1 4 | 4 192 | (-) 78202 | -0.007656 |
|
||
| 4 1 1 1 | 6 27 1 4 | 6 192 | (+) 78204 | -0.005763 |
|
||
| 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | 0.006943 |
|
||
| 4 1 1 1 | 9 27 1 4 | 9 192 | (+) 78207 | 0.004048 |
|
||
| 4 1 1 1 | 11 27 1 4 | 11 192 | (+) 78209 | 0.005039 |
|
||
| 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | -0.005834 |
|
||
| 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | -0.006170 |
|
||
| 4 1 1 1 | 12 27 4 4 | 60 192 | (-) 78258 | 0.008979 |
|
||
| 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | 0.005192 |
|
||
| 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | -0.004905 |
|
||
| 4 1 1 1 | 15 27 4 4 | 63 192 | (+) 78261 | 0.005381 |
|
||
| 4 1 1 1 | 15 27 4 4 | 63 192 | (-) 78261 | -0.005052 |
|
||
| 4 1 1 1 | 1 27 5 4 | 65 192 | (+) 78263 | -0.004512 |
|
||
| 4 1 1 1 | 1 27 5 4 | 65 192 | (-) 78263 | 0.006081 |
|
||
| 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | -0.004710 |
|
||
| 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | 0.006157 |
|
||
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | -0.013023 |
|
||
| 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | -0.011556 |
|
||
| 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | 0.011691 |
|
||
| 4 1 1 1 | 6 28 1 4 | 6 193 | (+) 78346 | 0.006881 |
|
||
| 4 1 1 1 | 8 28 1 4 | 8 193 | (-) 78348 | -0.005044 |
|
||
| 4 1 1 1 | 10 28 1 4 | 10 193 | (+) 78350 | -0.004897 |
|
||
| 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | -0.007449 |
|
||
| 4 1 1 1 | 10 30 2 4 | 26 195 | (-) 78650 | -0.004658 |
|
||
| 4 1 1 1 | 11 30 2 4 | 27 195 | (-) 78651 | 0.007475 |
|
||
| 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | -0.006440 |
|
||
| 4 1 1 1 | 9 30 4 4 | 57 195 | (-) 78681 | -0.006449 |
|
||
| 4 1 1 1 | 10 30 4 4 | 58 195 | (-) 78682 | 0.007093 |
|
||
| 4 1 1 1 | 11 30 4 4 | 59 195 | (+) 78683 | 0.004607 |
|
||
| 4 1 1 1 | 2 45 3 5 | 34 265 | (+) 88598 | 0.004365 |
|
||
| 4 1 1 1 | 2 45 3 5 | 34 265 | (-) 88598 | -0.004240 |
|
||
| 4 1 1 1 | 2 46 1 5 | 2 266 | (+) 88708 | -0.005381 |
|
||
| 4 1 1 1 | 2 46 1 5 | 2 266 | (-) 88708 | 0.005052 |
|
||
| 4 1 1 1 | 4 46 1 5 | 4 266 | (+) 88710 | 0.004512 |
|
||
| 4 1 1 1 | 4 46 1 5 | 4 266 | (-) 88710 | -0.006081 |
|
||
| 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | 0.004710 |
|
||
| 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | -0.006157 |
|
||
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.013023 |
|
||
| 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | -0.011691 |
|
||
| 4 1 1 1 | 10 46 4 5 | 58 266 | (-) 88764 | 0.005044 |
|
||
| 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | -0.011556 |
|
||
| 4 1 1 1 | 6 53 5 5 | 70 273 | (+) 89770 | 0.006881 |
|
||
| 4 1 1 1 | 7 53 5 5 | 71 273 | (+) 89771 | 0.004607 |
|
||
| 3 1 2 1 | 15 26 1 4 | 95 191 | (+) 78151 | -0.004365 |
|
||
| 3 1 2 1 | 15 26 1 4 | 95 191 | (-) 78151 | 0.004240 |
|
||
| 3 1 2 1 | 5 45 1 5 | 85 265 | (+) 88649 | -0.007468 |
|
||
| 3 1 2 1 | 5 45 1 5 | 85 265 | (-) 88649 | 0.007656 |
|
||
| 3 1 2 1 | 7 45 1 5 | 87 265 | (+) 88651 | 0.005763 |
|
||
| 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | -0.006943 |
|
||
| 3 1 2 1 | 10 45 1 5 | 90 265 | (+) 88654 | -0.004048 |
|
||
| 3 1 2 1 | 12 45 1 5 | 92 265 | (+) 88656 | -0.005039 |
|
||
| 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | 0.005834 |
|
||
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.016713 |
|
||
| 3 1 2 1 | 5 46 1 5 | 85 266 | (-) 88791 | 0.004060 |
|
||
| 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | -0.014653 |
|
||
| 3 1 2 1 | 7 46 1 5 | 87 266 | (-) 88793 | 0.004263 |
|
||
| 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | 0.006239 |
|
||
| 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | 0.006440 |
|
||
| 3 1 2 1 | 27 48 1 5 | 107 268 | (-) 89097 | 0.006449 |
|
||
| 3 1 2 1 | 28 48 1 5 | 108 268 | (-) 89098 | -0.007093 |
|
||
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.016713 |
|
||
| 2 1 3 1 | 4 27 1 4 | 115 192 | (-) 78313 | -0.004060 |
|
||
| 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | 0.014653 |
|
||
| 2 1 3 1 | 6 27 1 4 | 117 192 | (-) 78315 | -0.004263 |
|
||
| 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | -0.006239 |
|
||
| 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | 0.006170 |
|
||
| 2 1 3 1 | 30 45 1 5 | 141 265 | (-) 88705 | -0.008979 |
|
||
| 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | -0.005192 |
|
||
| 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | 0.004905 |
|
||
| 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | 0.007449 |
|
||
| 2 1 3 1 | 27 48 1 5 | 138 268 | (-) 89128 | 0.004658 |
|
||
| 2 1 3 1 | 28 48 1 5 | 139 268 | (-) 89129 | -0.007475 |
|
||
| 2 2 3 2 | 29 7 1 1 | 140 282 | (+) 91118 | -0.004897 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9607
|
||
|
||
|
||
Printed all single excitations greater than 0.198980
|
||
|
||
|
||
Printed all double excitations greater than 0.004035
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.7075 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2632 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1492 % / 0.5876 %
|
||
|
||
||T1||/||T2|| : 11.6069
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 5 | 65 | | 0.979077 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.021851 |
|
||
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | 0.027621 |
|
||
| 4 1 1 1 | 5 44 5 3 | 69 154 | (-) 72871 | 0.020284 |
|
||
| 4 1 1 1 | 8 45 1 3 | 8 155 | (-) 72952 | 0.020884 |
|
||
| 2 1 3 1 | 8 44 1 3 | 119 154 | (-) 72921 | 0.020884 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9804
|
||
|
||
|
||
Printed all single excitations greater than 0.199262
|
||
|
||
|
||
Printed all double excitations greater than 0.017168
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 337
|
||
Number of t2 amplitudes : 118408
|
||
Total number of amplitudes in ccsd : 118745
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -112.8827350957395055
|
||
Iter. 1: Coupled cluster CCSD energy : -112.8846028578355458
|
||
Iter. 2: Coupled cluster CCSD energy : -112.8901126977982869
|
||
Iter. 3: Coupled cluster CCSD energy : -112.8902290686323653
|
||
Iter. 4: Coupled cluster CCSD energy : -112.8901849349089730
|
||
Iter. 5: Coupled cluster CCSD energy : -112.8901949051351181
|
||
Iter. 6: Coupled cluster CCSD energy : -112.8901941206576964
|
||
Iter. 7: Coupled cluster CCSD energy : -112.8901939417573175
|
||
Iter. 8: Coupled cluster CCSD energy : -112.8901937931656647
|
||
Iter. 9: Coupled cluster CCSD energy : -112.8901937808834504
|
||
Iter. 10: Coupled cluster CCSD energy : -112.8901937746777975
|
||
|
||
CCSD energy converged to within 0.10D-07 is -112.890193774678
|
||
Final 2-norm of the CC vector function: 3.56565645D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -112.4560181234
|
||
|
||
Total RSTAR energy: -112.8827350957
|
||
|
||
Total CCSD energy: -112.8901937747
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating singlet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
E-intermediates calculated
|
||
Fock-intermediate calculated
|
||
Gamma-intermediate calculated
|
||
BF-intermediate calculated
|
||
C-intermediate calculated
|
||
D-intermediate calculated
|
||
|
||
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating triplet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
Triplet D and CD intermediate calculated
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
||
* *
|
||
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
|
||
+---------------------------+
|
||
! CCSD Excitation Energies !
|
||
+---------------------------+
|
||
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 118745
|
||
Converging for 3 roots.
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4538914074 12.3510134775
|
||
2 0.4951227918 13.4729765179
|
||
3 0.6390461347 17.3893299002
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -112.436302367236834
|
||
@@ 1 2 -112.395070982911562
|
||
@@ 1 3 -112.251147639941664
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3510 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1130 %
|
||
|
||
Double Excitation Contribution : 4.8870 %
|
||
|
||
||T1||/||T2|| : 4.4116
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 221 | | 0.963023 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.063099 |
|
||
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.080967 |
|
||
| 1 1 1 1 | 7 1 5 5 | 227 221 | 25872 | -0.062369 |
|
||
| 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | -0.075647 |
|
||
| 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | -0.075647 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9764
|
||
|
||
Printed all single excitations greater than 0.195052
|
||
|
||
Printed all double excitations greater than 0.044213
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.4730 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0012 %
|
||
|
||
Double Excitation Contribution : 3.9988 %
|
||
|
||
||T1||/||T2|| : 4.8997
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 5 | 222 | | 0.963486 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.055360 |
|
||
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | -0.099835 |
|
||
| 1 1 1 1 | 7 2 5 5 | 227 222 | 25873 | -0.072490 |
|
||
| 2 1 2 1 | 2 2 1 5 | 277 222 | 38448 | -0.047044 |
|
||
| 3 1 3 1 | 2 2 1 5 | 308 222 | 47500 | -0.047044 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9752
|
||
|
||
Printed all single excitations greater than 0.195960
|
||
|
||
Printed all double excitations greater than 0.039994
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3893 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7950 %
|
||
|
||
Double Excitation Contribution : 5.2050 %
|
||
|
||
||T1||/||T2|| : 4.2676
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 3 5 | 223 | | 0.942907 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.055269 |
|
||
| 1 1 1 1 | 3 2 5 5 | 223 222 | 24975 | -0.088571 |
|
||
| 1 1 1 1 | 7 3 5 5 | 227 223 | 25874 | -0.067871 |
|
||
| 2 1 2 1 | 2 3 1 5 | 277 223 | 38449 | -0.076501 |
|
||
| 3 1 3 1 | 2 3 1 5 | 308 223 | 47501 | -0.076501 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9572
|
||
|
||
Printed all single excitations greater than 0.194725
|
||
|
||
Printed all double excitations greater than 0.045629
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 237153
|
||
Converging for 3 roots.
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4238876804 11.5345705342
|
||
2 0.4607228726 12.5369071016
|
||
3 0.5726502732 15.5826066021
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -112.466306094240693
|
||
@@ 1 2 -112.429470902040990
|
||
@@ 1 3 -112.317543501472656
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.5346 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0271 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1831 % / 0.7898 %
|
||
|
||
||T1||/||T2|| : 10.0889
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 221 | | 0.832259 |
|
||
| 1 1 | 2 5 | 222 | | 0.511310 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.020161 |
|
||
| 1 1 1 1 | 7 1 5 5 | 227 221 | (-) 25872 | -0.024275 |
|
||
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | -0.030535 |
|
||
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | -0.030535 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9782
|
||
|
||
|
||
Printed all single excitations greater than 0.199025
|
||
|
||
|
||
Printed all double excitations greater than 0.019727
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.5369 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9243 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1569 % / 0.9188 %
|
||
|
||
||T1||/||T2|| : 9.5896
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 221 | | -0.503720 |
|
||
| 1 1 | 2 5 | 222 | | 0.823108 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.044980 |
|
||
| 1 1 1 1 | 7 2 5 5 | 227 222 | (-) 25873 | -0.028335 |
|
||
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.022065 |
|
||
| 2 1 2 1 | 2 2 1 5 | 277 222 | (-) 38448 | -0.022001 |
|
||
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.022065 |
|
||
| 3 1 3 1 | 2 2 1 5 | 308 222 | (-) 47500 | -0.022001 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9675
|
||
|
||
|
||
Printed all single excitations greater than 0.198921
|
||
|
||
|
||
Printed all double excitations greater than 0.020744
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5826 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1359 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2911 % / 0.5730 %
|
||
|
||
||T1||/||T2|| : 10.7109
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 276 | | -0.517087 |
|
||
| 2 2 | 2 1 | 277 | | -0.392469 |
|
||
| 2 2 | 3 1 | 278 | | 0.213379 |
|
||
| 3 3 | 1 1 | 307 | | -0.517087 |
|
||
| 3 3 | 2 1 | 308 | | -0.392469 |
|
||
| 3 3 | 3 1 | 309 | | 0.213379 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 1 1 4 | 276 166 | (+) 38116 | -0.007467 |
|
||
| 2 1 2 1 | 2 1 1 4 | 277 166 | (+) 38392 | -0.003841 |
|
||
| 2 1 2 1 | 1 3 1 4 | 276 168 | (+) 38118 | 0.003923 |
|
||
| 2 1 2 1 | 1 3 1 4 | 276 168 | (-) 38118 | -0.004683 |
|
||
| 2 1 2 1 | 1 8 1 4 | 276 173 | (-) 38123 | 0.004195 |
|
||
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.007465 |
|
||
| 2 1 2 1 | 3 1 1 5 | 278 221 | (-) 38724 | -0.004732 |
|
||
| 2 1 2 1 | 5 1 1 5 | 280 221 | (-) 39281 | -0.003725 |
|
||
| 2 1 2 1 | 1 2 1 5 | 276 222 | (+) 38172 | 0.005406 |
|
||
| 2 1 2 1 | 1 2 1 5 | 276 222 | (-) 38172 | -0.007732 |
|
||
| 2 1 2 1 | 5 2 1 5 | 280 222 | (+) 39282 | 0.003992 |
|
||
| 2 1 2 1 | 5 2 1 5 | 280 222 | (-) 39282 | -0.003863 |
|
||
| 2 1 2 1 | 1 3 1 5 | 276 223 | (+) 38173 | -0.005490 |
|
||
| 2 1 2 1 | 1 3 1 5 | 276 223 | (-) 38173 | 0.004009 |
|
||
| 2 1 2 1 | 2 3 1 5 | 277 223 | (+) 38449 | -0.004676 |
|
||
| 2 1 2 1 | 1 5 1 5 | 276 225 | (+) 38175 | -0.005232 |
|
||
| 2 1 2 1 | 1 5 1 5 | 276 225 | (-) 38175 | 0.005585 |
|
||
| 2 1 2 1 | 2 5 1 5 | 277 225 | (+) 38451 | -0.004669 |
|
||
| 2 1 2 1 | 2 5 1 5 | 277 225 | (-) 38451 | 0.004792 |
|
||
| 2 1 2 1 | 1 7 1 5 | 276 227 | (-) 38177 | -0.005555 |
|
||
| 2 1 2 1 | 5 7 1 5 | 280 227 | (-) 39287 | -0.005048 |
|
||
| 2 1 2 1 | 1 8 1 5 | 276 228 | (+) 38178 | 0.004776 |
|
||
| 2 1 2 1 | 1 8 1 5 | 276 228 | (-) 38178 | -0.005572 |
|
||
| 3 1 3 1 | 1 1 1 4 | 307 166 | (+) 47137 | -0.007467 |
|
||
| 3 1 3 1 | 2 1 1 4 | 308 166 | (+) 47444 | -0.003841 |
|
||
| 3 1 3 1 | 1 3 1 4 | 307 168 | (+) 47139 | 0.003923 |
|
||
| 3 1 3 1 | 1 3 1 4 | 307 168 | (-) 47139 | -0.004683 |
|
||
| 3 1 3 1 | 1 8 1 4 | 307 173 | (-) 47144 | 0.004195 |
|
||
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.007465 |
|
||
| 3 1 3 1 | 3 1 1 5 | 309 221 | (-) 47807 | -0.004732 |
|
||
| 3 1 3 1 | 5 1 1 5 | 311 221 | (-) 48426 | -0.003725 |
|
||
| 3 1 3 1 | 1 2 1 5 | 307 222 | (+) 47193 | 0.005406 |
|
||
| 3 1 3 1 | 1 2 1 5 | 307 222 | (-) 47193 | -0.007732 |
|
||
| 3 1 3 1 | 5 2 1 5 | 311 222 | (+) 48427 | 0.003992 |
|
||
| 3 1 3 1 | 5 2 1 5 | 311 222 | (-) 48427 | -0.003863 |
|
||
| 3 1 3 1 | 1 3 1 5 | 307 223 | (+) 47194 | -0.005490 |
|
||
| 3 1 3 1 | 1 3 1 5 | 307 223 | (-) 47194 | 0.004009 |
|
||
| 3 1 3 1 | 2 3 1 5 | 308 223 | (+) 47501 | -0.004676 |
|
||
| 3 1 3 1 | 1 5 1 5 | 307 225 | (+) 47196 | -0.005232 |
|
||
| 3 1 3 1 | 1 5 1 5 | 307 225 | (-) 47196 | 0.005585 |
|
||
| 3 1 3 1 | 2 5 1 5 | 308 225 | (+) 47503 | -0.004669 |
|
||
| 3 1 3 1 | 2 5 1 5 | 308 225 | (-) 47503 | 0.004792 |
|
||
| 3 1 3 1 | 1 7 1 5 | 307 227 | (-) 47198 | -0.005555 |
|
||
| 3 1 3 1 | 5 7 1 5 | 311 227 | (-) 48432 | -0.005048 |
|
||
| 3 1 3 1 | 1 8 1 5 | 307 228 | (+) 47199 | 0.004776 |
|
||
| 3 1 3 1 | 1 8 1 5 | 307 228 | (-) 47199 | -0.005572 |
|
||
| 2 2 2 2 | 2 1 1 1 | 277 276 | (-) 38502 | 0.004085 |
|
||
| 2 2 2 2 | 3 1 1 1 | 278 276 | (-) 38779 | 0.010040 |
|
||
| 2 2 2 2 | 4 1 1 1 | 279 276 | (-) 39057 | -0.005038 |
|
||
| 2 2 2 2 | 6 1 1 1 | 281 276 | (-) 39616 | -0.004796 |
|
||
| 2 2 2 2 | 8 1 1 1 | 283 276 | (-) 40179 | 0.004061 |
|
||
| 2 2 2 2 | 3 2 1 1 | 278 277 | (-) 38780 | 0.006015 |
|
||
| 2 2 2 2 | 4 2 1 1 | 279 277 | (-) 39058 | -0.004469 |
|
||
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.018076 |
|
||
| 3 2 3 2 | 2 1 1 1 | 308 276 | (+) 47554 | -0.009035 |
|
||
| 3 2 3 2 | 3 1 1 1 | 309 276 | (+) 47862 | 0.010199 |
|
||
| 3 2 3 2 | 3 1 1 1 | 309 276 | (-) 47862 | 0.007640 |
|
||
| 3 2 3 2 | 4 1 1 1 | 310 276 | (-) 48171 | -0.004056 |
|
||
| 3 2 3 2 | 6 1 1 1 | 312 276 | (+) 48792 | -0.004076 |
|
||
| 3 2 3 2 | 1 2 1 1 | 307 277 | (+) 47248 | -0.009035 |
|
||
| 3 2 3 2 | 2 2 1 1 | 308 277 | (+) 47555 | -0.009859 |
|
||
| 3 2 3 2 | 3 2 1 1 | 309 277 | (+) 47863 | 0.008679 |
|
||
| 3 2 3 2 | 3 2 1 1 | 309 277 | (-) 47863 | 0.004034 |
|
||
| 3 2 3 2 | 6 2 1 1 | 312 277 | (+) 48793 | -0.004401 |
|
||
| 3 2 3 2 | 1 3 1 1 | 307 278 | (+) 47249 | 0.010199 |
|
||
| 3 2 3 2 | 1 3 1 1 | 307 278 | (-) 47249 | -0.007640 |
|
||
| 3 2 3 2 | 2 3 1 1 | 308 278 | (+) 47556 | 0.008679 |
|
||
| 3 2 3 2 | 2 3 1 1 | 308 278 | (-) 47556 | -0.004034 |
|
||
| 3 2 3 2 | 1 4 1 1 | 307 279 | (-) 47250 | 0.004056 |
|
||
| 3 2 3 2 | 5 5 1 1 | 311 280 | (+) 48485 | -0.003765 |
|
||
| 3 2 3 2 | 1 6 1 1 | 307 281 | (+) 47252 | -0.004076 |
|
||
| 3 2 3 2 | 2 6 1 1 | 308 281 | (+) 47559 | -0.004401 |
|
||
| 3 3 3 3 | 2 1 1 1 | 308 307 | (-) 47585 | 0.004085 |
|
||
| 3 3 3 3 | 3 1 1 1 | 309 307 | (-) 47893 | 0.010040 |
|
||
| 3 3 3 3 | 4 1 1 1 | 310 307 | (-) 48202 | -0.005038 |
|
||
| 3 3 3 3 | 6 1 1 1 | 312 307 | (-) 48823 | -0.004796 |
|
||
| 3 3 3 3 | 8 1 1 1 | 314 307 | (-) 49448 | 0.004061 |
|
||
| 3 3 3 3 | 3 2 1 1 | 309 308 | (-) 47894 | 0.006015 |
|
||
| 3 3 3 3 | 4 2 1 1 | 310 308 | (-) 48203 | -0.004469 |
|
||
| 2 2 1 1 | 2 1 5 5 | 126 125 | (-) 64953 | 0.006097 |
|
||
| 1 2 2 1 | 9 1 1 3 | 164 63 | (-) 70382 | -0.004823 |
|
||
| 1 2 2 1 | 9 2 1 3 | 164 64 | (-) 70383 | -0.003965 |
|
||
| 1 2 2 1 | 4 1 1 5 | 159 125 | (-) 69639 | 0.008290 |
|
||
| 1 2 2 1 | 5 1 1 5 | 160 125 | (-) 69798 | -0.003746 |
|
||
| 1 2 2 1 | 11 1 1 5 | 166 125 | (-) 70773 | 0.004736 |
|
||
| 1 2 2 1 | 2 2 1 5 | 157 126 | (-) 69325 | 0.006390 |
|
||
| 1 2 2 1 | 4 2 1 5 | 159 126 | (-) 69640 | 0.007787 |
|
||
| 1 2 2 1 | 11 2 1 5 | 166 126 | (-) 70774 | 0.005441 |
|
||
| 1 2 2 1 | 4 3 1 5 | 159 127 | (-) 69641 | -0.005368 |
|
||
| 4 2 3 1 | 2 1 1 3 | 212 63 | (-) 79382 | -0.004823 |
|
||
| 4 2 3 1 | 2 2 1 3 | 212 64 | (-) 79383 | -0.003965 |
|
||
| 4 2 3 1 | 1 1 1 5 | 211 125 | (-) 79233 | -0.008290 |
|
||
| 4 2 3 1 | 3 1 1 5 | 213 125 | (-) 79656 | -0.004736 |
|
||
| 4 2 3 1 | 1 2 1 5 | 211 126 | (-) 79234 | -0.007787 |
|
||
| 4 2 3 1 | 3 2 1 5 | 213 126 | (-) 79657 | -0.005441 |
|
||
| 4 2 3 1 | 1 3 1 5 | 211 127 | (-) 79235 | 0.005368 |
|
||
| 4 1 3 2 | 1 4 1 1 | 211 159 | (+) 79267 | 0.004808 |
|
||
| 3 3 1 1 | 2 1 5 5 | 126 125 | (-) 90604 | 0.006097 |
|
||
| 4 3 2 1 | 2 1 1 3 | 157 63 | (-) 94913 | -0.004823 |
|
||
| 4 3 2 1 | 2 2 1 3 | 157 64 | (-) 94914 | -0.003965 |
|
||
| 4 3 2 1 | 1 1 1 5 | 156 125 | (-) 94819 | -0.008290 |
|
||
| 4 3 2 1 | 3 1 1 5 | 158 125 | (-) 95132 | -0.004736 |
|
||
| 4 3 2 1 | 1 2 1 5 | 156 126 | (-) 94820 | -0.007787 |
|
||
| 4 3 2 1 | 3 2 1 5 | 158 126 | (-) 95133 | -0.005441 |
|
||
| 4 3 2 1 | 1 3 1 5 | 156 127 | (-) 94821 | 0.005368 |
|
||
| 1 3 3 1 | 9 1 1 3 | 180 63 | (-) 98777 | 0.004823 |
|
||
| 1 3 3 1 | 9 2 1 3 | 180 64 | (-) 98778 | 0.003965 |
|
||
| 1 3 3 1 | 4 1 1 5 | 175 125 | (-) 97954 | -0.008290 |
|
||
| 1 3 3 1 | 5 1 1 5 | 176 125 | (-) 98129 | -0.003746 |
|
||
| 1 3 3 1 | 11 1 1 5 | 182 125 | (-) 99200 | -0.004736 |
|
||
| 1 3 3 1 | 2 2 1 5 | 173 126 | (-) 97608 | 0.006390 |
|
||
| 1 3 3 1 | 4 2 1 5 | 175 126 | (-) 97955 | -0.007787 |
|
||
| 1 3 3 1 | 11 2 1 5 | 182 126 | (-) 99201 | -0.005441 |
|
||
| 1 3 3 1 | 4 3 1 5 | 175 127 | (-) 97956 | 0.005368 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9685
|
||
|
||
|
||
Printed all single excitations greater than 0.199134
|
||
|
||
|
||
Printed all double excitations greater than 0.003718
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108480
|
||
Converging for 3 roots.
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4098099222 11.1514952455
|
||
2 0.5286252673 14.3846252513
|
||
3 0.6397725405 17.4090964053
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -112.480383852497198
|
||
@@ 2 2 -112.361568507388256
|
||
@@ 2 3 -112.250421234221406
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1515 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9461 %
|
||
|
||
Double Excitation Contribution : 5.0539 %
|
||
|
||
||T1||/||T2|| : 4.3344
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 125 | | 0.918872 |
|
||
| 2 1 | 2 5 | 126 | | 0.271195 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 29 22 1 4 | 29 187 | 42065 | -0.058914 |
|
||
| 2 1 1 1 | 29 22 2 4 | 60 187 | 42096 | -0.053248 |
|
||
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.063430 |
|
||
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.085904 |
|
||
| 1 1 2 1 | 50 21 1 4 | 205 186 | 42015 | -0.064292 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9694
|
||
|
||
Printed all single excitations greater than 0.194881
|
||
|
||
Printed all double excitations greater than 0.044962
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3846 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0646 %
|
||
|
||
Double Excitation Contribution : 3.9354 %
|
||
|
||
||T1||/||T2|| : 4.9407
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 125 | | -0.287752 |
|
||
| 2 1 | 2 5 | 126 | | 0.910985 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 26 23 3 4 | 88 188 | 42350 | -0.041318 |
|
||
| 2 1 1 1 | 16 23 5 4 | 140 188 | 42402 | -0.072045 |
|
||
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.042069 |
|
||
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.065408 |
|
||
| 1 1 2 1 | 50 21 1 4 | 205 186 | 42015 | 0.040840 |
|
||
| 1 1 2 1 | 16 23 1 4 | 171 188 | 42433 | -0.050459 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9643
|
||
|
||
Printed all single excitations greater than 0.196025
|
||
|
||
Printed all double excitations greater than 0.039676
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.4091 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5610 %
|
||
|
||
Double Excitation Contribution : 5.4390 %
|
||
|
||
||T1||/||T2|| : 4.1696
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 94 | | 0.831924 |
|
||
| 2 1 | 2 4 | 95 | | 0.418552 |
|
||
| 2 1 | 3 4 | 96 | | -0.215179 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.050665 |
|
||
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.066455 |
|
||
| 1 1 2 1 | 49 30 1 3 | 204 140 | 31618 | 0.048306 |
|
||
| 1 1 2 1 | 50 30 1 3 | 205 140 | 31619 | -0.051546 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9621
|
||
|
||
Printed all single excitations greater than 0.194485
|
||
|
||
Printed all double excitations greater than 0.046643
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 216734
|
||
Converging for 3 roots.
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3321088278 9.0371409120
|
||
2 0.4962274742 13.5030364569
|
||
3 0.6003757031 16.3370539282
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -112.558084946906774
|
||
@@ 2 2 -112.393966300443253
|
||
@@ 2 3 -112.289818071549277
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.0371 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2164 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1209 % / 0.6627 %
|
||
|
||
||T1||/||T2|| : 11.2522
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 125 | | 0.792490 |
|
||
| 2 1 | 2 5 | 126 | | 0.545187 |
|
||
| 2 1 | 3 5 | 127 | | -0.241336 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.021965 |
|
||
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.019064 |
|
||
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.025940 |
|
||
| 1 1 2 1 | 50 21 1 4 | 205 186 | (-) 42015 | 0.020318 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9927
|
||
|
||
|
||
Printed all single excitations greater than 0.199215
|
||
|
||
|
||
Printed all double excitations greater than 0.017705
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.5030 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8088 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1811 % / 1.0101 %
|
||
|
||
||T1||/||T2|| : 9.1077
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 125 | | -0.575716 |
|
||
| 2 1 | 2 5 | 126 | | 0.784104 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.031062 |
|
||
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.026978 |
|
||
| 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.030930 |
|
||
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.025533 |
|
||
| 1 1 2 1 | 50 21 1 4 | 205 186 | (-) 42015 | -0.022676 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9747
|
||
|
||
|
||
Printed all single excitations greater than 0.198805
|
||
|
||
|
||
Printed all double excitations greater than 0.021828
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3371 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5444 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3296 % / 1.1260 %
|
||
|
||
||T1||/||T2|| : 8.2280
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 94 | | -0.773616 |
|
||
| 2 1 | 2 4 | 95 | | -0.541937 |
|
||
| 2 1 | 3 4 | 96 | | 0.249612 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 29 39 5 2 | 153 94 | (-) 21171 | -0.005779 |
|
||
| 2 1 1 1 | 11 30 2 3 | 42 140 | (-) 31456 | -0.006446 |
|
||
| 2 1 1 1 | 16 30 2 3 | 47 140 | (+) 31461 | -0.006098 |
|
||
| 2 1 1 1 | 23 30 2 3 | 54 140 | (+) 31468 | -0.005082 |
|
||
| 2 1 1 1 | 31 30 3 3 | 93 140 | (-) 31507 | 0.018539 |
|
||
| 2 1 1 1 | 2 30 4 3 | 95 140 | (-) 31509 | -0.008637 |
|
||
| 2 1 1 1 | 4 30 4 3 | 97 140 | (-) 31511 | 0.010104 |
|
||
| 2 1 1 1 | 5 30 4 3 | 98 140 | (-) 31512 | 0.015079 |
|
||
| 2 1 1 1 | 7 30 4 3 | 100 140 | (-) 31514 | 0.006384 |
|
||
| 2 1 1 1 | 9 30 4 3 | 102 140 | (-) 31516 | 0.009675 |
|
||
| 2 1 1 1 | 12 30 4 3 | 105 140 | (-) 31519 | 0.012085 |
|
||
| 2 1 1 1 | 16 30 4 3 | 109 140 | (-) 31523 | 0.006571 |
|
||
| 2 1 1 1 | 25 30 5 3 | 149 140 | (-) 31563 | -0.006314 |
|
||
| 2 1 1 1 | 26 30 5 3 | 150 140 | (-) 31564 | 0.006349 |
|
||
| 2 1 1 1 | 27 30 5 3 | 151 140 | (-) 31565 | 0.005279 |
|
||
| 2 1 1 1 | 28 30 5 3 | 152 140 | (-) 31566 | 0.006648 |
|
||
| 2 1 1 1 | 30 30 5 3 | 154 140 | (-) 31568 | -0.005494 |
|
||
| 2 1 1 1 | 31 30 5 3 | 155 140 | (-) 31569 | -0.007339 |
|
||
| 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | -0.016937 |
|
||
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.023571 |
|
||
| 2 1 1 1 | 9 31 1 3 | 9 141 | (+) 31649 | -0.011549 |
|
||
| 2 1 1 1 | 9 31 1 3 | 9 141 | (-) 31649 | 0.018945 |
|
||
| 2 1 1 1 | 10 31 1 3 | 10 141 | (+) 31650 | 0.016218 |
|
||
| 2 1 1 1 | 10 31 1 3 | 10 141 | (-) 31650 | -0.021544 |
|
||
| 2 1 1 1 | 11 31 1 3 | 11 141 | (+) 31651 | -0.007797 |
|
||
| 2 1 1 1 | 11 31 1 3 | 11 141 | (-) 31651 | 0.012713 |
|
||
| 2 1 1 1 | 15 31 1 3 | 15 141 | (+) 31655 | 0.005209 |
|
||
| 2 1 1 1 | 15 31 1 3 | 15 141 | (-) 31655 | -0.007638 |
|
||
| 2 1 1 1 | 16 31 1 3 | 16 141 | (-) 31656 | -0.005262 |
|
||
| 2 1 1 1 | 2 32 2 3 | 33 142 | (-) 31899 | 0.010778 |
|
||
| 2 1 1 1 | 3 32 2 3 | 34 142 | (-) 31900 | 0.009181 |
|
||
| 2 1 1 1 | 6 32 2 3 | 37 142 | (-) 31903 | 0.005575 |
|
||
| 2 1 1 1 | 8 32 2 3 | 39 142 | (-) 31905 | 0.005657 |
|
||
| 2 1 1 1 | 26 32 3 3 | 88 142 | (-) 31954 | 0.009528 |
|
||
| 2 1 1 1 | 27 32 3 3 | 89 142 | (-) 31955 | 0.015465 |
|
||
| 2 1 1 1 | 28 32 3 3 | 90 142 | (-) 31956 | -0.013946 |
|
||
| 2 1 1 1 | 29 32 3 3 | 91 142 | (+) 31957 | -0.005412 |
|
||
| 2 1 1 1 | 29 32 3 3 | 91 142 | (-) 31957 | 0.008611 |
|
||
| 2 1 1 1 | 30 32 3 3 | 92 142 | (-) 31958 | -0.006779 |
|
||
| 2 1 1 1 | 2 32 4 3 | 95 142 | (-) 31961 | -0.005748 |
|
||
| 2 1 1 1 | 26 32 4 3 | 119 142 | (+) 31985 | -0.010146 |
|
||
| 2 1 1 1 | 26 32 4 3 | 119 142 | (-) 31985 | 0.015279 |
|
||
| 2 1 1 1 | 27 32 4 3 | 120 142 | (+) 31986 | -0.010950 |
|
||
| 2 1 1 1 | 27 32 4 3 | 120 142 | (-) 31986 | 0.017194 |
|
||
| 2 1 1 1 | 28 32 4 3 | 121 142 | (+) 31987 | 0.010051 |
|
||
| 2 1 1 1 | 28 32 4 3 | 121 142 | (-) 31987 | -0.014606 |
|
||
| 2 1 1 1 | 29 32 4 3 | 122 142 | (+) 31988 | -0.005364 |
|
||
| 2 1 1 1 | 29 32 4 3 | 122 142 | (-) 31988 | 0.008980 |
|
||
| 2 1 1 1 | 30 32 4 3 | 123 142 | (-) 31989 | -0.006135 |
|
||
| 2 1 1 1 | 2 32 5 3 | 126 142 | (-) 31992 | -0.005622 |
|
||
| 2 1 1 1 | 20 33 5 3 | 144 143 | (-) 32236 | -0.006909 |
|
||
| 2 1 1 1 | 21 33 5 3 | 145 143 | (-) 32237 | -0.007437 |
|
||
| 2 1 1 1 | 4 34 1 3 | 4 144 | (-) 32322 | -0.004948 |
|
||
| 2 1 1 1 | 5 34 1 3 | 5 144 | (+) 32323 | 0.006301 |
|
||
| 2 1 1 1 | 5 34 1 3 | 5 144 | (-) 32323 | -0.008976 |
|
||
| 2 1 1 1 | 22 35 3 3 | 84 145 | (-) 32628 | -0.004932 |
|
||
| 2 1 1 1 | 17 36 5 3 | 141 146 | (-) 32911 | -0.007443 |
|
||
| 2 1 1 1 | 22 36 5 3 | 146 146 | (-) 32916 | -0.006858 |
|
||
| 2 1 1 1 | 19 38 3 3 | 81 148 | (-) 33303 | 0.005952 |
|
||
| 2 1 1 1 | 14 41 3 3 | 76 151 | (-) 33976 | 0.004998 |
|
||
| 2 1 1 1 | 20 21 5 4 | 144 186 | (+) 41954 | 0.006659 |
|
||
| 2 1 1 1 | 21 21 5 4 | 145 186 | (+) 41955 | -0.005153 |
|
||
| 2 1 1 1 | 22 21 5 4 | 146 186 | (+) 41956 | 0.007051 |
|
||
| 2 1 1 1 | 23 21 5 4 | 147 186 | (-) 41957 | -0.010019 |
|
||
| 2 1 1 1 | 24 21 5 4 | 148 186 | (+) 41958 | 0.009320 |
|
||
| 2 1 1 1 | 27 21 5 4 | 151 186 | (+) 41961 | -0.005595 |
|
||
| 2 1 1 1 | 29 21 5 4 | 153 186 | (+) 41963 | -0.005115 |
|
||
| 2 1 1 1 | 29 23 1 4 | 29 188 | (+) 42291 | 0.009036 |
|
||
| 2 1 1 1 | 30 23 1 4 | 30 188 | (+) 42292 | 0.004845 |
|
||
| 2 1 1 1 | 1 23 2 4 | 32 188 | (-) 42294 | -0.009272 |
|
||
| 2 1 1 1 | 2 23 2 4 | 33 188 | (+) 42295 | 0.007452 |
|
||
| 2 1 1 1 | 8 23 2 4 | 39 188 | (-) 42301 | -0.006060 |
|
||
| 2 1 1 1 | 16 24 5 4 | 140 189 | (+) 42628 | -0.006665 |
|
||
| 2 1 1 1 | 17 24 5 4 | 141 189 | (+) 42629 | -0.005297 |
|
||
| 2 1 1 1 | 19 24 5 4 | 143 189 | (-) 42631 | 0.006255 |
|
||
| 1 1 2 1 | 1 39 1 2 | 156 94 | (-) 21174 | 0.005175 |
|
||
| 1 1 2 1 | 29 39 1 2 | 184 94 | (-) 21202 | -0.007018 |
|
||
| 1 1 2 1 | 32 39 1 2 | 187 94 | (-) 21205 | 0.005290 |
|
||
| 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | 0.018222 |
|
||
| 1 1 2 1 | 49 30 1 3 | 204 140 | (-) 31618 | 0.016102 |
|
||
| 1 1 2 1 | 50 30 1 3 | 205 140 | (+) 31619 | 0.013613 |
|
||
| 1 1 2 1 | 50 30 1 3 | 205 140 | (-) 31619 | -0.019861 |
|
||
| 1 1 2 1 | 51 30 1 3 | 206 140 | (+) 31620 | -0.008903 |
|
||
| 1 1 2 1 | 51 30 1 3 | 206 140 | (-) 31620 | 0.011980 |
|
||
| 1 1 2 1 | 55 30 1 3 | 210 140 | (+) 31624 | 0.007243 |
|
||
| 1 1 2 1 | 55 30 1 3 | 210 140 | (-) 31624 | -0.007078 |
|
||
| 1 1 2 1 | 49 31 1 3 | 204 141 | (-) 31844 | 0.011722 |
|
||
| 1 1 2 1 | 53 31 1 3 | 208 141 | (-) 31848 | 0.006703 |
|
||
| 1 1 2 1 | 54 31 1 3 | 209 141 | (-) 31849 | 0.009035 |
|
||
| 1 1 2 1 | 45 33 1 3 | 200 143 | (-) 32292 | -0.007017 |
|
||
| 4 1 3 1 | 3 31 1 3 | 213 141 | (-) 31853 | 0.006143 |
|
||
| 4 1 3 1 | 6 31 1 3 | 216 141 | (-) 31856 | 0.007474 |
|
||
| 4 1 3 1 | 10 31 1 3 | 220 141 | (-) 31860 | 0.004834 |
|
||
| 4 3 1 1 | 7 16 3 3 | 39 78 | (-) 87135 | -0.010019 |
|
||
| 4 3 1 1 | 8 16 3 3 | 40 78 | (-) 87136 | -0.009272 |
|
||
| 4 3 1 1 | 9 16 3 3 | 41 78 | (-) 87137 | 0.006255 |
|
||
| 4 3 1 1 | 2 19 5 3 | 66 81 | (-) 87588 | -0.006060 |
|
||
| 4 3 1 1 | 10 10 5 4 | 74 103 | (-) 90720 | 0.005279 |
|
||
| 4 1 1 3 | 14 7 3 1 | 46 178 | (-) 101342 | 0.006006 |
|
||
| 4 1 1 3 | 15 7 3 1 | 47 178 | (-) 101343 | 0.006657 |
|
||
| 4 1 1 3 | 16 7 3 1 | 48 178 | (-) 101344 | -0.005837 |
|
||
| 4 1 1 3 | 1 7 4 1 | 49 178 | (-) 101345 | 0.005587 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9819
|
||
|
||
|
||
Printed all single excitations greater than 0.198539
|
||
|
||
|
||
Printed all double excitations greater than 0.004826
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108480
|
||
Converging for 3 roots.
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4098099222 11.1514952455
|
||
2 0.5286252673 14.3846252513
|
||
3 0.6397725405 17.4090964053
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -112.480383852497198
|
||
@@ 3 2 -112.361568507388327
|
||
@@ 3 3 -112.250421234221392
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1515 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9461 %
|
||
|
||
Double Excitation Contribution : 5.0539 %
|
||
|
||
||T1||/||T2|| : 4.3344
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 125 | | 0.918872 |
|
||
| 3 1 | 2 5 | 126 | | 0.271195 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 29 22 1 4 | 29 187 | 42065 | -0.053248 |
|
||
| 3 1 1 1 | 29 22 2 4 | 60 187 | 42096 | -0.058914 |
|
||
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.063430 |
|
||
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.085904 |
|
||
| 1 1 3 1 | 34 21 1 4 | 205 186 | 42015 | -0.064292 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9694
|
||
|
||
Printed all single excitations greater than 0.194881
|
||
|
||
Printed all double excitations greater than 0.044962
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3846 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0646 %
|
||
|
||
Double Excitation Contribution : 3.9354 %
|
||
|
||
||T1||/||T2|| : 4.9407
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 125 | | -0.287752 |
|
||
| 3 1 | 2 5 | 126 | | 0.910985 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 26 23 3 4 | 88 188 | 42350 | -0.041318 |
|
||
| 3 1 1 1 | 16 23 5 4 | 140 188 | 42402 | -0.050459 |
|
||
| 4 1 2 1 | 16 23 1 4 | 171 188 | 42433 | -0.072045 |
|
||
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.042069 |
|
||
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.065408 |
|
||
| 1 1 3 1 | 34 21 1 4 | 205 186 | 42015 | 0.040840 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9643
|
||
|
||
Printed all single excitations greater than 0.196025
|
||
|
||
Printed all double excitations greater than 0.039676
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.4091 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5610 %
|
||
|
||
Double Excitation Contribution : 5.4390 %
|
||
|
||
||T1||/||T2|| : 4.1696
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 94 | | 0.831924 |
|
||
| 3 1 | 2 4 | 95 | | 0.418552 |
|
||
| 3 1 | 3 4 | 96 | | -0.215179 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.066455 |
|
||
| 3 1 1 1 | 9 31 1 3 | 9 141 | 31649 | 0.048306 |
|
||
| 3 1 1 1 | 10 31 1 3 | 10 141 | 31650 | -0.051546 |
|
||
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.050665 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9621
|
||
|
||
Printed all single excitations greater than 0.194485
|
||
|
||
Printed all double excitations greater than 0.046643
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 216734
|
||
Converging for 3 roots.
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3321088278 9.0371409120
|
||
2 0.4962274742 13.5030364569
|
||
3 0.6003757031 16.3370539282
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -112.558084946906746
|
||
@@ 3 2 -112.393966300443310
|
||
@@ 3 3 -112.289818071549263
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.0371 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2164 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1209 % / 0.6627 %
|
||
|
||
||T1||/||T2|| : 11.2522
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 125 | | 0.792490 |
|
||
| 3 1 | 2 5 | 126 | | 0.545187 |
|
||
| 3 1 | 3 5 | 127 | | -0.241336 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.021965 |
|
||
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.019064 |
|
||
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.025940 |
|
||
| 1 1 3 1 | 34 21 1 4 | 205 186 | (-) 42015 | 0.020318 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9927
|
||
|
||
|
||
Printed all single excitations greater than 0.199215
|
||
|
||
|
||
Printed all double excitations greater than 0.017705
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.5030 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8088 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1811 % / 1.0101 %
|
||
|
||
||T1||/||T2|| : 9.1077
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 125 | | -0.575716 |
|
||
| 3 1 | 2 5 | 126 | | 0.784104 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.031062 |
|
||
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.026978 |
|
||
| 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.030930 |
|
||
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.025533 |
|
||
| 1 1 3 1 | 34 21 1 4 | 205 186 | (-) 42015 | -0.022676 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9747
|
||
|
||
|
||
Printed all single excitations greater than 0.198805
|
||
|
||
|
||
Printed all double excitations greater than 0.021828
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3371 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5444 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3296 % / 1.1260 %
|
||
|
||
||T1||/||T2|| : 8.2280
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 94 | | -0.773616 |
|
||
| 3 1 | 2 4 | 95 | | -0.541937 |
|
||
| 3 1 | 3 4 | 96 | | 0.249612 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 29 39 5 2 | 153 94 | (-) 21171 | -0.007018 |
|
||
| 3 1 1 1 | 11 30 2 3 | 42 140 | (-) 31456 | -0.006446 |
|
||
| 3 1 1 1 | 16 30 2 3 | 47 140 | (+) 31461 | -0.006098 |
|
||
| 3 1 1 1 | 23 30 2 3 | 54 140 | (+) 31468 | -0.005082 |
|
||
| 3 1 1 1 | 31 30 3 3 | 93 140 | (-) 31507 | 0.018539 |
|
||
| 3 1 1 1 | 2 30 4 3 | 95 140 | (-) 31509 | -0.008637 |
|
||
| 3 1 1 1 | 4 30 4 3 | 97 140 | (-) 31511 | 0.010104 |
|
||
| 3 1 1 1 | 5 30 4 3 | 98 140 | (-) 31512 | 0.015079 |
|
||
| 3 1 1 1 | 7 30 4 3 | 100 140 | (-) 31514 | 0.006384 |
|
||
| 3 1 1 1 | 9 30 4 3 | 102 140 | (-) 31516 | 0.009675 |
|
||
| 3 1 1 1 | 12 30 4 3 | 105 140 | (-) 31519 | 0.012085 |
|
||
| 3 1 1 1 | 16 30 4 3 | 109 140 | (-) 31523 | 0.006571 |
|
||
| 3 1 1 1 | 25 30 5 3 | 149 140 | (-) 31563 | -0.006314 |
|
||
| 3 1 1 1 | 26 30 5 3 | 150 140 | (-) 31564 | 0.006349 |
|
||
| 3 1 1 1 | 27 30 5 3 | 151 140 | (-) 31565 | -0.005279 |
|
||
| 3 1 1 1 | 28 30 5 3 | 152 140 | (-) 31566 | 0.006648 |
|
||
| 3 1 1 1 | 30 30 5 3 | 154 140 | (-) 31568 | -0.005494 |
|
||
| 3 1 1 1 | 31 30 5 3 | 155 140 | (-) 31569 | -0.007339 |
|
||
| 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.018222 |
|
||
| 3 1 1 1 | 9 31 1 3 | 9 141 | (-) 31649 | 0.016102 |
|
||
| 3 1 1 1 | 10 31 1 3 | 10 141 | (+) 31650 | 0.013613 |
|
||
| 3 1 1 1 | 10 31 1 3 | 10 141 | (-) 31650 | -0.019861 |
|
||
| 3 1 1 1 | 11 31 1 3 | 11 141 | (+) 31651 | -0.008903 |
|
||
| 3 1 1 1 | 11 31 1 3 | 11 141 | (-) 31651 | 0.011980 |
|
||
| 3 1 1 1 | 15 31 1 3 | 15 141 | (+) 31655 | 0.007243 |
|
||
| 3 1 1 1 | 15 31 1 3 | 15 141 | (-) 31655 | -0.007078 |
|
||
| 3 1 1 1 | 2 32 2 3 | 33 142 | (-) 31899 | 0.010778 |
|
||
| 3 1 1 1 | 3 32 2 3 | 34 142 | (-) 31900 | 0.009181 |
|
||
| 3 1 1 1 | 6 32 2 3 | 37 142 | (-) 31903 | 0.005575 |
|
||
| 3 1 1 1 | 8 32 2 3 | 39 142 | (-) 31905 | 0.005657 |
|
||
| 3 1 1 1 | 26 32 3 3 | 88 142 | (-) 31954 | 0.015279 |
|
||
| 3 1 1 1 | 27 32 3 3 | 89 142 | (-) 31955 | 0.017194 |
|
||
| 3 1 1 1 | 28 32 3 3 | 90 142 | (-) 31956 | -0.014606 |
|
||
| 3 1 1 1 | 29 32 3 3 | 91 142 | (-) 31957 | 0.008980 |
|
||
| 3 1 1 1 | 30 32 3 3 | 92 142 | (-) 31958 | -0.006135 |
|
||
| 3 1 1 1 | 2 32 4 3 | 95 142 | (-) 31961 | -0.005622 |
|
||
| 3 1 1 1 | 26 32 4 3 | 119 142 | (-) 31985 | 0.009528 |
|
||
| 3 1 1 1 | 27 32 4 3 | 120 142 | (-) 31986 | 0.015465 |
|
||
| 3 1 1 1 | 28 32 4 3 | 121 142 | (-) 31987 | -0.013946 |
|
||
| 3 1 1 1 | 29 32 4 3 | 122 142 | (+) 31988 | -0.005412 |
|
||
| 3 1 1 1 | 29 32 4 3 | 122 142 | (-) 31988 | 0.008611 |
|
||
| 3 1 1 1 | 30 32 4 3 | 123 142 | (-) 31989 | -0.006779 |
|
||
| 3 1 1 1 | 2 32 5 3 | 126 142 | (-) 31992 | -0.005748 |
|
||
| 3 1 1 1 | 20 33 5 3 | 144 143 | (-) 32236 | -0.006909 |
|
||
| 3 1 1 1 | 21 33 5 3 | 145 143 | (-) 32237 | -0.007437 |
|
||
| 3 1 1 1 | 5 34 1 3 | 5 144 | (-) 32323 | -0.007017 |
|
||
| 3 1 1 1 | 22 35 4 3 | 115 145 | (-) 32659 | -0.004932 |
|
||
| 3 1 1 1 | 17 36 5 3 | 141 146 | (-) 32911 | -0.007443 |
|
||
| 3 1 1 1 | 22 36 5 3 | 146 146 | (-) 32916 | -0.006858 |
|
||
| 3 1 1 1 | 19 38 4 3 | 112 148 | (-) 33334 | 0.005952 |
|
||
| 3 1 1 1 | 14 41 4 3 | 107 151 | (-) 34007 | 0.004998 |
|
||
| 3 1 1 1 | 20 21 5 4 | 144 186 | (+) 41954 | 0.006659 |
|
||
| 3 1 1 1 | 21 21 5 4 | 145 186 | (+) 41955 | -0.005153 |
|
||
| 3 1 1 1 | 22 21 5 4 | 146 186 | (+) 41956 | 0.007051 |
|
||
| 3 1 1 1 | 23 21 5 4 | 147 186 | (-) 41957 | 0.010019 |
|
||
| 3 1 1 1 | 24 21 5 4 | 148 186 | (+) 41958 | 0.009320 |
|
||
| 3 1 1 1 | 27 21 5 4 | 151 186 | (+) 41961 | -0.005595 |
|
||
| 3 1 1 1 | 29 21 5 4 | 153 186 | (+) 41963 | -0.005115 |
|
||
| 3 1 1 1 | 29 23 1 4 | 29 188 | (+) 42291 | 0.009036 |
|
||
| 3 1 1 1 | 30 23 1 4 | 30 188 | (+) 42292 | 0.004845 |
|
||
| 3 1 1 1 | 1 23 2 4 | 32 188 | (-) 42294 | 0.009272 |
|
||
| 3 1 1 1 | 2 23 2 4 | 33 188 | (+) 42295 | 0.007452 |
|
||
| 3 1 1 1 | 8 23 2 4 | 39 188 | (-) 42301 | 0.006060 |
|
||
| 3 1 1 1 | 16 24 5 4 | 140 189 | (+) 42628 | -0.006665 |
|
||
| 3 1 1 1 | 17 24 5 4 | 141 189 | (+) 42629 | -0.005297 |
|
||
| 3 1 1 1 | 19 24 5 4 | 143 189 | (-) 42631 | -0.006255 |
|
||
| 4 1 2 1 | 1 39 1 2 | 156 94 | (-) 21174 | 0.005290 |
|
||
| 1 1 3 1 | 13 39 1 2 | 184 94 | (-) 21202 | -0.005779 |
|
||
| 1 1 3 1 | 16 39 1 2 | 187 94 | (-) 21205 | 0.005175 |
|
||
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | 0.023571 |
|
||
| 1 1 3 1 | 33 30 1 3 | 204 140 | (-) 31618 | 0.018945 |
|
||
| 1 1 3 1 | 34 30 1 3 | 205 140 | (-) 31619 | -0.021544 |
|
||
| 1 1 3 1 | 35 30 1 3 | 206 140 | (-) 31620 | 0.012713 |
|
||
| 1 1 3 1 | 39 30 1 3 | 210 140 | (-) 31624 | -0.007638 |
|
||
| 1 1 3 1 | 40 30 1 3 | 211 140 | (-) 31625 | -0.005262 |
|
||
| 1 1 3 1 | 33 31 1 3 | 204 141 | (-) 31844 | 0.011722 |
|
||
| 1 1 3 1 | 37 31 1 3 | 208 141 | (-) 31848 | 0.006703 |
|
||
| 1 1 3 1 | 38 31 1 3 | 209 141 | (-) 31849 | 0.009035 |
|
||
| 1 1 3 1 | 42 31 1 3 | 213 141 | (-) 31853 | 0.006143 |
|
||
| 1 1 3 1 | 45 31 1 3 | 216 141 | (-) 31856 | 0.007474 |
|
||
| 1 1 3 1 | 49 31 1 3 | 220 141 | (-) 31860 | 0.004834 |
|
||
| 1 1 3 1 | 28 33 1 3 | 199 143 | (-) 32291 | -0.004948 |
|
||
| 1 1 3 1 | 29 33 1 3 | 200 143 | (-) 32292 | -0.008976 |
|
||
| 4 2 1 1 | 7 16 3 3 | 39 78 | (-) 87135 | -0.010019 |
|
||
| 4 2 1 1 | 8 16 3 3 | 40 78 | (-) 87136 | -0.009272 |
|
||
| 4 2 1 1 | 9 16 3 3 | 41 78 | (-) 87137 | 0.006255 |
|
||
| 4 2 1 1 | 2 19 5 3 | 66 81 | (-) 87588 | -0.006060 |
|
||
| 4 2 1 1 | 10 10 5 4 | 74 103 | (-) 90720 | 0.005279 |
|
||
| 4 2 1 1 | 1 5 1 5 | 1 129 | (+) 94339 | 0.007797 |
|
||
| 4 2 1 1 | 1 5 1 5 | 1 129 | (-) 94339 | 0.005587 |
|
||
| 4 2 1 1 | 5 5 1 5 | 5 129 | (+) 94343 | -0.005209 |
|
||
| 4 2 1 1 | 9 8 2 5 | 25 132 | (+) 94789 | -0.006301 |
|
||
| 3 2 2 1 | 2 6 1 5 | 82 130 | (+) 94562 | 0.010146 |
|
||
| 3 2 2 1 | 3 6 1 5 | 83 130 | (+) 94563 | 0.010950 |
|
||
| 3 2 2 1 | 4 6 1 5 | 84 130 | (+) 94564 | -0.010051 |
|
||
| 3 2 2 1 | 5 6 1 5 | 85 130 | (+) 94565 | 0.005364 |
|
||
| 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | 0.016937 |
|
||
| 2 2 3 1 | 29 4 1 5 | 140 128 | (-) 94336 | 0.006006 |
|
||
| 2 2 3 1 | 30 4 1 5 | 141 128 | (+) 94337 | 0.011549 |
|
||
| 2 2 3 1 | 30 4 1 5 | 141 128 | (-) 94337 | 0.006657 |
|
||
| 2 2 3 1 | 31 4 1 5 | 142 128 | (+) 94338 | -0.016218 |
|
||
| 2 2 3 1 | 31 4 1 5 | 142 128 | (-) 94338 | -0.005837 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9819
|
||
|
||
|
||
Printed all single excitations greater than 0.198539
|
||
|
||
|
||
Printed all double excitations greater than 0.004826
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 99072
|
||
Converging for 3 roots.
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6330071025 17.2249994740
|
||
2 0.6352863507 17.2870209726
|
||
3 0.7298717197 19.8608197882
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -112.257186672169198
|
||
@@ 4 2 -112.254907423965406
|
||
@@ 4 3 -112.160322054999369
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2250 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4260 %
|
||
|
||
Double Excitation Contribution : 3.5740 %
|
||
|
||
||T1||/||T2|| : 5.1942
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 112 | | 0.558038 |
|
||
| 2 3 | 2 1 | 113 | | 0.365641 |
|
||
| 3 2 | 1 1 | 81 | | -0.558038 |
|
||
| 3 2 | 2 1 | 82 | | -0.365641 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 4 3 | 95 63 | 14107 | 0.007623 |
|
||
| 3 2 1 1 | 1 2 3 4 | 63 95 | 21307 | -0.007623 |
|
||
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.019185 |
|
||
| 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | -0.012227 |
|
||
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.019185 |
|
||
| 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | 0.012227 |
|
||
| 4 2 2 1 | 9 1 1 3 | 164 63 | 14176 | -0.010433 |
|
||
| 4 2 2 1 | 4 1 1 5 | 159 125 | 28183 | 0.017878 |
|
||
| 4 2 2 1 | 11 1 1 5 | 166 125 | 28190 | 0.009503 |
|
||
| 4 2 2 1 | 4 2 1 5 | 159 126 | 28409 | 0.015977 |
|
||
| 4 2 2 1 | 11 2 1 5 | 166 126 | 28416 | 0.010316 |
|
||
| 4 2 2 1 | 4 3 1 5 | 159 127 | 28635 | -0.010414 |
|
||
| 1 2 3 1 | 41 1 1 3 | 212 63 | 14224 | -0.010433 |
|
||
| 1 2 3 1 | 40 1 1 5 | 211 125 | 28235 | -0.017878 |
|
||
| 1 2 3 1 | 42 1 1 5 | 213 125 | 28237 | -0.009503 |
|
||
| 1 2 3 1 | 40 2 1 5 | 211 126 | 28461 | -0.015977 |
|
||
| 1 2 3 1 | 42 2 1 5 | 213 126 | 28463 | -0.010316 |
|
||
| 1 2 3 1 | 40 3 1 5 | 211 127 | 28687 | 0.010414 |
|
||
| 3 1 1 2 | 1 1 5 1 | 125 156 | 35155 | 0.017878 |
|
||
| 3 1 1 2 | 2 1 5 1 | 126 156 | 35156 | 0.015977 |
|
||
| 3 1 1 2 | 3 1 5 1 | 127 156 | 35157 | -0.010414 |
|
||
| 3 1 1 2 | 1 2 3 1 | 63 157 | 35319 | 0.010433 |
|
||
| 3 1 1 2 | 1 3 5 1 | 125 158 | 35607 | 0.009503 |
|
||
| 3 1 1 2 | 2 3 5 1 | 126 158 | 35608 | 0.010316 |
|
||
| 3 1 1 2 | 1 20 5 1 | 125 175 | 39449 | 0.017878 |
|
||
| 3 1 1 2 | 2 20 5 1 | 126 175 | 39450 | 0.015977 |
|
||
| 3 1 1 2 | 3 20 5 1 | 127 175 | 39451 | -0.010414 |
|
||
| 3 1 1 2 | 1 25 3 1 | 63 180 | 40517 | -0.010433 |
|
||
| 3 1 1 2 | 1 27 5 1 | 125 182 | 41031 | 0.009503 |
|
||
| 3 1 1 2 | 2 27 5 1 | 126 182 | 41032 | 0.010316 |
|
||
| 4 1 1 1 | 7 45 1 3 | 7 155 | 72951 | -0.012105 |
|
||
| 4 1 1 1 | 8 45 1 3 | 8 155 | 72952 | -0.009862 |
|
||
| 4 1 1 1 | 4 27 1 4 | 4 192 | 78202 | -0.012972 |
|
||
| 4 1 1 1 | 6 27 1 4 | 6 192 | 78204 | 0.011540 |
|
||
| 4 1 1 1 | 11 27 1 4 | 11 192 | 78209 | -0.009903 |
|
||
| 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | 0.019302 |
|
||
| 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | -0.011171 |
|
||
| 4 1 1 1 | 14 27 4 4 | 62 192 | 78260 | 0.012105 |
|
||
| 4 1 1 1 | 15 27 4 4 | 63 192 | 78261 | -0.011637 |
|
||
| 4 1 1 1 | 1 27 5 4 | 65 192 | 78263 | 0.013779 |
|
||
| 4 1 1 1 | 2 27 5 4 | 66 192 | 78264 | 0.013572 |
|
||
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.027986 |
|
||
| 4 1 1 1 | 4 28 1 4 | 4 193 | 78344 | -0.011974 |
|
||
| 4 1 1 1 | 5 28 1 4 | 5 193 | 78345 | 0.023606 |
|
||
| 4 1 1 1 | 6 28 1 4 | 6 193 | 78346 | -0.008170 |
|
||
| 4 1 1 1 | 8 28 1 4 | 8 193 | 78348 | -0.009198 |
|
||
| 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | -0.017817 |
|
||
| 4 1 1 1 | 10 30 2 4 | 26 195 | 78650 | -0.014505 |
|
||
| 4 1 1 1 | 11 30 2 4 | 27 195 | 78651 | 0.019277 |
|
||
| 4 1 1 1 | 14 30 2 4 | 30 195 | 78654 | -0.008704 |
|
||
| 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | -0.015523 |
|
||
| 4 1 1 1 | 9 30 4 4 | 57 195 | 78681 | -0.014505 |
|
||
| 4 1 1 1 | 10 30 4 4 | 58 195 | 78682 | 0.014482 |
|
||
| 4 1 1 1 | 2 45 3 5 | 34 265 | 88598 | -0.007628 |
|
||
| 4 1 1 1 | 1 46 1 5 | 1 266 | 88707 | 0.012105 |
|
||
| 4 1 1 1 | 2 46 1 5 | 2 266 | 88708 | 0.011637 |
|
||
| 4 1 1 1 | 4 46 1 5 | 4 266 | 88710 | -0.013779 |
|
||
| 4 1 1 1 | 5 46 1 5 | 5 266 | 88711 | -0.013572 |
|
||
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.027986 |
|
||
| 4 1 1 1 | 6 46 4 5 | 54 266 | 88760 | 0.011974 |
|
||
| 4 1 1 1 | 7 46 4 5 | 55 266 | 88761 | -0.023606 |
|
||
| 4 1 1 1 | 8 46 4 5 | 56 266 | 88762 | 0.008170 |
|
||
| 4 1 1 1 | 10 46 4 5 | 58 266 | 88764 | 0.009198 |
|
||
| 4 1 1 1 | 3 48 4 5 | 51 268 | 89041 | 0.010451 |
|
||
| 4 1 1 1 | 6 48 4 5 | 54 268 | 89044 | 0.009862 |
|
||
| 4 1 1 1 | 7 48 4 5 | 55 268 | 89045 | 0.008880 |
|
||
| 4 1 1 1 | 2 51 2 5 | 18 271 | 89434 | -0.009947 |
|
||
| 4 1 1 1 | 5 55 5 5 | 69 275 | 90053 | -0.009377 |
|
||
| 4 1 1 1 | 10 55 5 5 | 74 275 | 90058 | -0.009399 |
|
||
| 3 1 2 1 | 15 26 1 4 | 95 191 | 78151 | 0.007628 |
|
||
| 3 1 2 1 | 30 32 1 4 | 110 197 | 79018 | 0.009947 |
|
||
| 3 1 2 1 | 5 45 1 5 | 85 265 | 88649 | 0.012972 |
|
||
| 3 1 2 1 | 7 45 1 5 | 87 265 | 88651 | -0.011540 |
|
||
| 3 1 2 1 | 12 45 1 5 | 92 265 | 88656 | 0.009903 |
|
||
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.027986 |
|
||
| 3 1 2 1 | 5 46 1 5 | 85 266 | 88791 | 0.009681 |
|
||
| 3 1 2 1 | 6 46 1 5 | 86 266 | 88792 | -0.027987 |
|
||
| 3 1 2 1 | 7 46 1 5 | 87 266 | 88793 | 0.008057 |
|
||
| 3 1 2 1 | 9 46 1 5 | 89 266 | 88795 | 0.012807 |
|
||
| 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | 0.015523 |
|
||
| 3 1 2 1 | 27 48 1 5 | 107 268 | 89097 | 0.014505 |
|
||
| 3 1 2 1 | 28 48 1 5 | 108 268 | 89098 | -0.014482 |
|
||
| 2 1 3 1 | 7 44 1 3 | 118 154 | 72920 | 0.012105 |
|
||
| 2 1 3 1 | 8 44 1 3 | 119 154 | 72921 | 0.009862 |
|
||
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.027986 |
|
||
| 2 1 3 1 | 4 27 1 4 | 115 192 | 78313 | -0.009681 |
|
||
| 2 1 3 1 | 5 27 1 4 | 116 192 | 78314 | 0.027987 |
|
||
| 2 1 3 1 | 6 27 1 4 | 117 192 | 78315 | -0.008057 |
|
||
| 2 1 3 1 | 8 27 1 4 | 119 192 | 78317 | -0.012807 |
|
||
| 2 1 3 1 | 1 29 1 4 | 112 194 | 78594 | -0.010451 |
|
||
| 2 1 3 1 | 4 29 1 4 | 115 194 | 78597 | 0.009862 |
|
||
| 2 1 3 1 | 5 29 1 4 | 116 194 | 78598 | -0.008880 |
|
||
| 2 1 3 1 | 19 36 1 4 | 130 201 | 79606 | 0.009377 |
|
||
| 2 1 3 1 | 24 36 1 4 | 135 201 | 79611 | 0.009399 |
|
||
| 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | -0.019302 |
|
||
| 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | 0.011171 |
|
||
| 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | 0.017817 |
|
||
| 2 1 3 1 | 27 48 1 5 | 138 268 | 89128 | 0.014505 |
|
||
| 2 1 3 1 | 28 48 1 5 | 139 268 | 89129 | -0.019277 |
|
||
| 2 1 3 1 | 31 48 1 5 | 142 268 | 89132 | 0.008704 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9542
|
||
|
||
Printed all single excitations greater than 0.196393
|
||
|
||
Printed all double excitations greater than 0.007562
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2870 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1283 %
|
||
|
||
Double Excitation Contribution : 5.8717 %
|
||
|
||
||T1||/||T2|| : 4.0039
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 112 | | 0.558288 |
|
||
| 2 3 | 2 1 | 113 | | 0.356409 |
|
||
| 3 2 | 1 1 | 81 | | 0.558288 |
|
||
| 3 2 | 2 1 | 82 | | 0.356409 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.069089 |
|
||
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.067715 |
|
||
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.067715 |
|
||
| 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.052848 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9456
|
||
|
||
Printed all single excitations greater than 0.194039
|
||
|
||
Printed all double excitations greater than 0.048463
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8608 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.1420 %
|
||
|
||
Double Excitation Contribution : 6.8580 %
|
||
|
||
||T1||/||T2|| : 3.6853
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 5 | 65 | | 0.949171 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.088820 |
|
||
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.071288 |
|
||
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.071288 |
|
||
| 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.070203 |
|
||
| 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | -0.070006 |
|
||
| 4 1 1 1 | 16 44 4 3 | 64 154 | 72866 | -0.079754 |
|
||
| 4 1 1 1 | 3 44 5 3 | 67 154 | 72869 | -0.052394 |
|
||
| 4 1 1 1 | 5 44 5 3 | 69 154 | 72871 | -0.065868 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9707
|
||
|
||
Printed all single excitations greater than 0.193020
|
||
|
||
Printed all double excitations greater than 0.052376
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 198002
|
||
Converging for 3 roots.
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6036625773 16.4264943234
|
||
2 0.6269736547 17.0608210062
|
||
3 0.7188019552 19.5595961745
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -112.286531197401644
|
||
@@ 4 2 -112.263220120027498
|
||
@@ 4 3 -112.171391819452225
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4265 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0750 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1839 % / 0.7412 %
|
||
|
||
||T1||/||T2|| : 10.3490
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 112 | | 0.536977 |
|
||
| 2 3 | 2 1 | 113 | | 0.383377 |
|
||
| 3 2 | 1 1 | 81 | | 0.536977 |
|
||
| 3 2 | 2 1 | 82 | | 0.383377 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.006988 |
|
||
| 3 2 1 1 | 3 1 5 5 | 127 125 | (-) 28151 | -0.004653 |
|
||
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.006988 |
|
||
| 3 2 1 1 | 1 3 5 5 | 125 127 | (-) 28601 | 0.004653 |
|
||
| 4 2 2 1 | 9 1 1 3 | 164 63 | (-) 14176 | -0.004175 |
|
||
| 4 2 2 1 | 4 1 1 5 | 159 125 | (-) 28183 | -0.005103 |
|
||
| 4 2 2 1 | 2 2 1 5 | 157 126 | (-) 28407 | 0.004429 |
|
||
| 4 2 2 1 | 4 2 1 5 | 159 126 | (-) 28409 | -0.005003 |
|
||
| 1 2 3 1 | 41 1 1 3 | 212 63 | (-) 14224 | -0.005015 |
|
||
| 1 2 3 1 | 41 2 1 3 | 212 64 | (-) 14450 | -0.003906 |
|
||
| 1 2 3 1 | 40 1 1 5 | 211 125 | (-) 28235 | -0.007076 |
|
||
| 1 2 3 1 | 42 1 1 5 | 213 125 | (-) 28237 | -0.004459 |
|
||
| 1 2 3 1 | 40 2 1 5 | 211 126 | (+) 28461 | -0.003933 |
|
||
| 1 2 3 1 | 40 2 1 5 | 211 126 | (-) 28461 | -0.006307 |
|
||
| 1 2 3 1 | 42 2 1 5 | 213 126 | (-) 28463 | -0.004933 |
|
||
| 1 2 3 1 | 40 3 1 5 | 211 127 | (-) 28687 | 0.003957 |
|
||
| 3 1 1 2 | 1 1 5 1 | 125 156 | (-) 35155 | 0.007076 |
|
||
| 3 1 1 2 | 2 1 5 1 | 126 156 | (+) 35156 | -0.003933 |
|
||
| 3 1 1 2 | 2 1 5 1 | 126 156 | (-) 35156 | 0.006307 |
|
||
| 3 1 1 2 | 3 1 5 1 | 127 156 | (-) 35157 | -0.003957 |
|
||
| 3 1 1 2 | 1 2 3 1 | 63 157 | (-) 35319 | 0.005015 |
|
||
| 3 1 1 2 | 2 2 3 1 | 64 157 | (-) 35320 | 0.003906 |
|
||
| 3 1 1 2 | 1 3 5 1 | 125 158 | (-) 35607 | 0.004459 |
|
||
| 3 1 1 2 | 2 3 5 1 | 126 158 | (-) 35608 | 0.004933 |
|
||
| 3 1 1 2 | 2 18 5 1 | 126 173 | (-) 38998 | -0.004429 |
|
||
| 3 1 1 2 | 1 20 5 1 | 125 175 | (-) 39449 | -0.005103 |
|
||
| 3 1 1 2 | 2 20 5 1 | 126 175 | (-) 39450 | -0.005003 |
|
||
| 3 1 1 2 | 1 25 3 1 | 63 180 | (-) 40517 | -0.004175 |
|
||
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | -0.004688 |
|
||
| 4 1 1 1 | 8 45 1 3 | 8 155 | (-) 72952 | -0.004878 |
|
||
| 4 1 1 1 | 4 27 1 4 | 4 192 | (+) 78202 | 0.005435 |
|
||
| 4 1 1 1 | 4 27 1 4 | 4 192 | (-) 78202 | -0.006105 |
|
||
| 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | 0.005357 |
|
||
| 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | -0.004617 |
|
||
| 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | -0.006097 |
|
||
| 4 1 1 1 | 12 27 4 4 | 60 192 | (-) 78258 | 0.008467 |
|
||
| 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | 0.005593 |
|
||
| 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | -0.005309 |
|
||
| 4 1 1 1 | 14 27 4 4 | 62 192 | (-) 78260 | 0.005824 |
|
||
| 4 1 1 1 | 15 27 4 4 | 63 192 | (+) 78261 | 0.006008 |
|
||
| 4 1 1 1 | 15 27 4 4 | 63 192 | (-) 78261 | -0.005652 |
|
||
| 4 1 1 1 | 1 27 5 4 | 65 192 | (+) 78263 | -0.004439 |
|
||
| 4 1 1 1 | 1 27 5 4 | 65 192 | (-) 78263 | 0.006111 |
|
||
| 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | -0.004894 |
|
||
| 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | 0.006340 |
|
||
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | -0.009698 |
|
||
| 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | -0.007459 |
|
||
| 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | 0.009960 |
|
||
| 4 1 1 1 | 6 28 1 4 | 6 193 | (+) 78346 | 0.004515 |
|
||
| 4 1 1 1 | 8 28 1 4 | 8 193 | (-) 78348 | -0.004234 |
|
||
| 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | -0.008696 |
|
||
| 4 1 1 1 | 10 30 2 4 | 26 195 | (-) 78650 | -0.005671 |
|
||
| 4 1 1 1 | 11 30 2 4 | 27 195 | (-) 78651 | 0.009246 |
|
||
| 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | -0.006616 |
|
||
| 4 1 1 1 | 9 30 4 4 | 57 195 | (-) 78681 | -0.006825 |
|
||
| 4 1 1 1 | 10 30 4 4 | 58 195 | (-) 78682 | 0.007470 |
|
||
| 4 1 1 1 | 7 32 2 4 | 23 197 | (-) 78931 | 0.003955 |
|
||
| 4 1 1 1 | 1 46 1 5 | 1 266 | (-) 88707 | -0.005824 |
|
||
| 4 1 1 1 | 2 46 1 5 | 2 266 | (+) 88708 | 0.006008 |
|
||
| 4 1 1 1 | 2 46 1 5 | 2 266 | (-) 88708 | -0.005652 |
|
||
| 4 1 1 1 | 4 46 1 5 | 4 266 | (+) 88710 | -0.004439 |
|
||
| 4 1 1 1 | 4 46 1 5 | 4 266 | (-) 88710 | 0.006111 |
|
||
| 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | -0.004894 |
|
||
| 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | 0.006340 |
|
||
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.009698 |
|
||
| 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | 0.009960 |
|
||
| 4 1 1 1 | 10 46 4 5 | 58 266 | (-) 88764 | -0.004234 |
|
||
| 4 1 1 1 | 3 48 4 5 | 51 268 | (+) 89041 | 0.004124 |
|
||
| 4 1 1 1 | 3 48 4 5 | 51 268 | (-) 89041 | -0.005585 |
|
||
| 4 1 1 1 | 6 48 4 5 | 54 268 | (-) 89044 | -0.004914 |
|
||
| 4 1 1 1 | 7 48 4 5 | 55 268 | (+) 89045 | 0.004767 |
|
||
| 4 1 1 1 | 7 48 4 5 | 55 268 | (-) 89045 | -0.004715 |
|
||
| 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | 0.007459 |
|
||
| 4 1 1 1 | 6 53 5 5 | 70 273 | (+) 89770 | -0.004515 |
|
||
| 4 1 1 1 | 5 55 5 5 | 69 275 | (-) 90053 | 0.004972 |
|
||
| 4 1 1 1 | 10 55 5 5 | 74 275 | (-) 90058 | 0.004870 |
|
||
| 3 1 2 1 | 5 45 1 5 | 85 265 | (+) 88649 | 0.005435 |
|
||
| 3 1 2 1 | 5 45 1 5 | 85 265 | (-) 88649 | -0.006105 |
|
||
| 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | 0.005357 |
|
||
| 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | -0.004617 |
|
||
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.013127 |
|
||
| 3 1 2 1 | 5 46 1 5 | 85 266 | (-) 88791 | -0.004420 |
|
||
| 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | 0.013794 |
|
||
| 3 1 2 1 | 7 46 1 5 | 87 266 | (-) 88793 | -0.004407 |
|
||
| 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | -0.006056 |
|
||
| 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | -0.006616 |
|
||
| 3 1 2 1 | 27 48 1 5 | 107 268 | (-) 89097 | -0.006825 |
|
||
| 3 1 2 1 | 28 48 1 5 | 108 268 | (-) 89098 | 0.007470 |
|
||
| 3 1 2 1 | 24 50 1 5 | 104 270 | (-) 89378 | 0.003955 |
|
||
| 2 1 3 1 | 8 44 1 3 | 119 154 | (-) 72921 | -0.004878 |
|
||
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.013127 |
|
||
| 2 1 3 1 | 4 27 1 4 | 115 192 | (-) 78313 | -0.004420 |
|
||
| 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | 0.013794 |
|
||
| 2 1 3 1 | 6 27 1 4 | 117 192 | (-) 78315 | -0.004407 |
|
||
| 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | -0.006056 |
|
||
| 2 1 3 1 | 1 29 1 4 | 112 194 | (+) 78594 | 0.004124 |
|
||
| 2 1 3 1 | 1 29 1 4 | 112 194 | (-) 78594 | -0.005585 |
|
||
| 2 1 3 1 | 4 29 1 4 | 115 194 | (-) 78597 | 0.004914 |
|
||
| 2 1 3 1 | 5 29 1 4 | 116 194 | (+) 78598 | 0.004767 |
|
||
| 2 1 3 1 | 5 29 1 4 | 116 194 | (-) 78598 | -0.004715 |
|
||
| 2 1 3 1 | 19 36 1 4 | 130 201 | (-) 79606 | 0.004972 |
|
||
| 2 1 3 1 | 24 36 1 4 | 135 201 | (-) 79611 | 0.004870 |
|
||
| 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | -0.006097 |
|
||
| 2 1 3 1 | 30 45 1 5 | 141 265 | (-) 88705 | 0.008467 |
|
||
| 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | 0.005593 |
|
||
| 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | -0.005309 |
|
||
| 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | -0.008696 |
|
||
| 2 1 3 1 | 27 48 1 5 | 138 268 | (-) 89128 | -0.005671 |
|
||
| 2 1 3 1 | 28 48 1 5 | 139 268 | (-) 89129 | 0.009246 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9354
|
||
|
||
|
||
Printed all single excitations greater than 0.199073
|
||
|
||
|
||
Printed all double excitations greater than 0.003847
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0608 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3113 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2143 % / 1.4743 %
|
||
|
||
||T1||/||T2|| : 7.6301
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 112 | | -0.560871 |
|
||
| 2 3 | 2 1 | 113 | | -0.371871 |
|
||
| 3 2 | 1 1 | 81 | | 0.560871 |
|
||
| 3 2 | 2 1 | 82 | | 0.371871 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.034955 |
|
||
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.034384 |
|
||
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.034384 |
|
||
| 3 2 1 1 | 2 2 5 5 | 126 126 | (-) 28376 | 0.027695 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9540
|
||
|
||
|
||
Printed all single excitations greater than 0.198304
|
||
|
||
|
||
Printed all double excitations greater than 0.025990
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5596 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8148 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1461 % / 1.0392 %
|
||
|
||
||T1||/||T2|| : 9.1308
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 5 | 65 | | 0.979649 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.028072 |
|
||
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | 0.037764 |
|
||
| 4 1 1 1 | 5 44 5 3 | 69 154 | (-) 72871 | 0.028343 |
|
||
| 4 1 1 1 | 8 45 1 3 | 8 155 | (-) 72952 | 0.025907 |
|
||
| 2 1 3 1 | 8 44 1 3 | 119 154 | (-) 72921 | 0.025907 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9819
|
||
|
||
|
||
Printed all single excitations greater than 0.198811
|
||
|
||
|
||
Printed all double excitations greater than 0.021774
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 337
|
||
Number of t2 amplitudes : 118408
|
||
Total number of amplitudes in ccsd : 118745
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -112.8901937746777975
|
||
Iter. 1: Coupled cluster CC3 energy : -112.9030196224926215
|
||
Iter. 2: Coupled cluster CC3 energy : -112.9028886667831557
|
||
Iter. 3: Coupled cluster CC3 energy : -112.9031822914992347
|
||
Iter. 4: Coupled cluster CC3 energy : -112.9032243083734528
|
||
Iter. 5: Coupled cluster CC3 energy : -112.9032155455340245
|
||
Iter. 6: Coupled cluster CC3 energy : -112.9032166547163172
|
||
Iter. 7: Coupled cluster CC3 energy : -112.9032166322128887
|
||
Iter. 8: Coupled cluster CC3 energy : -112.9032166078925030
|
||
Iter. 9: Coupled cluster CC3 energy : -112.9032165950877271
|
||
Iter. 10: Coupled cluster CC3 energy : -112.9032165942764152
|
||
|
||
CC3 energy converged to within 0.10D-07 is -112.903216594276
|
||
Final 2-norm of the CC vector function: 1.28438719D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -112.4560181234
|
||
|
||
Total RSTAR energy: -112.8901937747
|
||
|
||
Total CC3 energy: -112.9032165943
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating singlet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
E-intermediates calculated
|
||
Fock-intermediate calculated
|
||
Gamma-intermediate calculated
|
||
BF-intermediate calculated
|
||
C-intermediate calculated
|
||
D-intermediate calculated
|
||
|
||
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating triplet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
Triplet D and CD intermediate calculated
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
||
* *
|
||
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
|
||
+--------------------------+
|
||
! CC3 Excitation Energies !
|
||
+--------------------------+
|
||
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 118745
|
||
Converging for 3 roots.
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.639046
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4492530043 12.2247961086
|
||
2 0.4914723853 13.3736439059
|
||
3 0.6346543993 17.2698247009
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -112.453963589935839
|
||
@@ 1 2 -112.411744208942821
|
||
@@ 1 3 -112.268562194941069
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2248 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8844 %
|
||
|
||
Double Excitation Contribution : 6.1156 %
|
||
|
||
||T1||/||T2|| : 3.9181
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 221 | | 0.956969 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.075151 |
|
||
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.089615 |
|
||
| 1 1 1 1 | 7 1 5 5 | 227 221 | 25872 | -0.065058 |
|
||
| 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | -0.087301 |
|
||
| 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | -0.087301 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9741
|
||
|
||
Printed all single excitations greater than 0.193788
|
||
|
||
Printed all double excitations greater than 0.049459
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3736 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2805 %
|
||
|
||
Double Excitation Contribution : 4.7195 %
|
||
|
||
||T1||/||T2|| : 4.4932
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 5 | 222 | | 0.960755 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.060702 |
|
||
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | -0.107620 |
|
||
| 1 1 1 1 | 7 2 5 5 | 227 222 | 25873 | -0.074433 |
|
||
| 2 1 2 1 | 2 2 1 5 | 277 222 | 38448 | -0.054631 |
|
||
| 3 1 3 1 | 2 2 1 5 | 308 222 | 47500 | -0.054631 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9746
|
||
|
||
Printed all single excitations greater than 0.195223
|
||
|
||
Printed all double excitations greater than 0.043449
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2698 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.5354 %
|
||
|
||
Double Excitation Contribution : 6.4646 %
|
||
|
||
||T1||/||T2|| : 3.8038
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 3 5 | 223 | | 0.938734 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.065710 |
|
||
| 1 1 1 1 | 3 2 5 5 | 223 222 | 24975 | -0.099437 |
|
||
| 1 1 1 1 | 7 3 5 5 | 227 223 | 25874 | -0.071271 |
|
||
| 2 1 2 1 | 2 3 1 5 | 277 223 | 38449 | -0.087579 |
|
||
| 3 1 3 1 | 2 3 1 5 | 308 223 | 47501 | -0.087579 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9570
|
||
|
||
Printed all single excitations greater than 0.193427
|
||
|
||
Printed all double excitations greater than 0.050851
|
||
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= 0.634654
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.449258 12.224934
|
||
2 0.491475 13.373723
|
||
3 0.634660 17.269976
|
||
|
||
Converged root to diff. -0.000006 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -112.268556641519652
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2249 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8844 %
|
||
|
||
Double Excitation Contribution : 6.1156 %
|
||
|
||
||T1||/||T2|| : 3.9181
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 221 | | 0.956969 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.075151 |
|
||
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.089616 |
|
||
| 1 1 1 1 | 7 1 5 5 | 227 221 | 25872 | -0.065058 |
|
||
| 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | -0.087301 |
|
||
| 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | -0.087301 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9741
|
||
|
||
Printed all single excitations greater than 0.193788
|
||
|
||
Printed all double excitations greater than 0.049459
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3737 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2805 %
|
||
|
||
Double Excitation Contribution : 4.7195 %
|
||
|
||
||T1||/||T2|| : 4.4932
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 5 | 222 | | 0.960755 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.060703 |
|
||
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | -0.107620 |
|
||
| 1 1 1 1 | 7 2 5 5 | 227 222 | 25873 | -0.074433 |
|
||
| 2 1 2 1 | 2 2 1 5 | 277 222 | 38448 | -0.054631 |
|
||
| 3 1 3 1 | 2 2 1 5 | 308 222 | 47500 | -0.054631 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9746
|
||
|
||
Printed all single excitations greater than 0.195223
|
||
|
||
Printed all double excitations greater than 0.043449
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2700 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.5354 %
|
||
|
||
Double Excitation Contribution : 6.4646 %
|
||
|
||
||T1||/||T2|| : 3.8038
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 3 5 | 223 | | 0.938734 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.065710 |
|
||
| 1 1 1 1 | 3 2 5 5 | 223 222 | 24975 | -0.099437 |
|
||
| 1 1 1 1 | 7 3 5 5 | 227 223 | 25874 | -0.071271 |
|
||
| 2 1 2 1 | 2 3 1 5 | 277 223 | 38449 | -0.087579 |
|
||
| 3 1 3 1 | 2 3 1 5 | 308 223 | 47501 | -0.087579 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9570
|
||
|
||
Printed all single excitations greater than 0.193427
|
||
|
||
Printed all double excitations greater than 0.050851
|
||
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= 0.491475
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.449546 12.232770
|
||
2 0.491665 13.378888
|
||
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= 0.491665
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.449546 12.232765
|
||
2 0.491665 13.378885
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -112.411551613598505
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2328 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9502 %
|
||
|
||
Double Excitation Contribution : 6.0498 %
|
||
|
||
||T1||/||T2|| : 3.9408
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 221 | | 0.957316 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.074330 |
|
||
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.089056 |
|
||
| 1 1 1 1 | 7 1 5 5 | 227 221 | 25872 | -0.064934 |
|
||
| 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | -0.086731 |
|
||
| 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | -0.086731 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9743
|
||
|
||
Printed all single excitations greater than 0.193856
|
||
|
||
Printed all double excitations greater than 0.049193
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3789 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3176 %
|
||
|
||
Double Excitation Contribution : 4.6824 %
|
||
|
||
||T1||/||T2|| : 4.5118
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 5 | 222 | | 0.960917 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.060370 |
|
||
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | -0.107156 |
|
||
| 1 1 1 1 | 7 2 5 5 | 227 222 | 25873 | -0.074353 |
|
||
| 2 1 2 1 | 2 2 1 5 | 277 222 | 38448 | -0.054241 |
|
||
| 3 1 3 1 | 2 2 1 5 | 308 222 | 47500 | -0.054241 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9746
|
||
|
||
Printed all single excitations greater than 0.195261
|
||
|
||
Printed all double excitations greater than 0.043278
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.449546
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.449626 12.234933
|
||
|
||
Converged root to diff. -0.000080 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -112.453591073675284
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2349 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9676 %
|
||
|
||
Double Excitation Contribution : 6.0324 %
|
||
|
||
||T1||/||T2|| : 3.9468
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 221 | | 0.957401 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.074117 |
|
||
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.088902 |
|
||
| 1 1 1 1 | 7 1 5 5 | 227 221 | 25872 | -0.064903 |
|
||
| 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | -0.086579 |
|
||
| 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | -0.086579 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9743
|
||
|
||
Printed all single excitations greater than 0.193874
|
||
|
||
Printed all double excitations greater than 0.049122
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 237153
|
||
Converging for 3 roots.
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.572650
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4204298963 11.4404794412
|
||
2 0.4578769658 12.4594660361
|
||
3 0.5724272305 15.5765373007
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -112.482786697990051
|
||
@@ 1 2 -112.445339628521083
|
||
@@ 1 3 -112.330789363799923
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4405 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7914 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2299 % / 0.9787 %
|
||
|
||
||T1||/||T2|| : 9.0410
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 221 | | 0.839794 |
|
||
| 1 1 | 2 5 | 222 | | 0.496878 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.023479 |
|
||
| 1 1 1 1 | 7 1 5 5 | 227 221 | (-) 25872 | -0.025779 |
|
||
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | -0.035376 |
|
||
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | -0.035376 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9777
|
||
|
||
|
||
Printed all single excitations greater than 0.198788
|
||
|
||
|
||
Printed all double excitations greater than 0.021987
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4595 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6957 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1918 % / 1.1125 %
|
||
|
||
||T1||/||T2|| : 8.6990
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 221 | | -0.474806 |
|
||
| 1 1 | 2 5 | 222 | | 0.840073 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.050580 |
|
||
| 1 1 1 1 | 7 2 5 5 | 227 222 | (-) 25873 | -0.029929 |
|
||
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.024351 |
|
||
| 2 1 2 1 | 2 2 1 5 | 277 222 | (-) 38448 | -0.025569 |
|
||
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.024351 |
|
||
| 3 1 3 1 | 2 2 1 5 | 308 222 | (-) 47500 | -0.025569 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9680
|
||
|
||
|
||
Printed all single excitations greater than 0.198691
|
||
|
||
|
||
Printed all double excitations greater than 0.022841
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5765 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9543 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3684 % / 0.6773 %
|
||
|
||
||T1||/||T2|| : 9.7279
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 276 | | -0.520055 |
|
||
| 2 2 | 2 1 | 277 | | -0.389527 |
|
||
| 2 2 | 3 1 | 278 | | 0.213055 |
|
||
| 3 3 | 1 1 | 307 | | -0.520055 |
|
||
| 3 3 | 2 1 | 308 | | -0.389527 |
|
||
| 3 3 | 3 1 | 309 | | 0.213055 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.022059 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9673
|
||
|
||
|
||
Printed all single excitations greater than 0.198952
|
||
|
||
|
||
Printed all double excitations greater than 0.020452
|
||
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= 0.572427
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.420430 11.440482
|
||
2 0.457877 12.459466
|
||
3 0.572427 15.576533
|
||
|
||
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -112.330789529404683
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4405 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7914 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2299 % / 0.9787 %
|
||
|
||
||T1||/||T2|| : 9.0410
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 221 | | 0.839794 |
|
||
| 1 1 | 2 5 | 222 | | 0.496877 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.023479 |
|
||
| 1 1 1 1 | 7 1 5 5 | 227 221 | (-) 25872 | -0.025779 |
|
||
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | -0.035376 |
|
||
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | -0.035376 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9777
|
||
|
||
|
||
Printed all single excitations greater than 0.198788
|
||
|
||
|
||
Printed all double excitations greater than 0.021987
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4595 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6957 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1918 % / 1.1125 %
|
||
|
||
||T1||/||T2|| : 8.6990
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 221 | | -0.474806 |
|
||
| 1 1 | 2 5 | 222 | | 0.840073 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.050580 |
|
||
| 1 1 1 1 | 7 2 5 5 | 227 222 | (-) 25873 | -0.029929 |
|
||
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.024351 |
|
||
| 2 1 2 1 | 2 2 1 5 | 277 222 | (-) 38448 | -0.025569 |
|
||
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.024351 |
|
||
| 3 1 3 1 | 2 2 1 5 | 308 222 | (-) 47500 | -0.025569 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9680
|
||
|
||
|
||
Printed all single excitations greater than 0.198691
|
||
|
||
|
||
Printed all double excitations greater than 0.022841
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5765 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9543 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3684 % / 0.6773 %
|
||
|
||
||T1||/||T2|| : 9.7279
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 276 | | -0.520055 |
|
||
| 2 2 | 2 1 | 277 | | -0.389527 |
|
||
| 2 2 | 3 1 | 278 | | 0.213055 |
|
||
| 3 3 | 1 1 | 307 | | -0.520055 |
|
||
| 3 3 | 2 1 | 308 | | -0.389527 |
|
||
| 3 3 | 3 1 | 309 | | 0.213055 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.022059 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9673
|
||
|
||
|
||
Printed all single excitations greater than 0.198952
|
||
|
||
|
||
Printed all double excitations greater than 0.020452
|
||
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= 0.457877
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.420608 11.445334
|
||
2 0.458009 12.463072
|
||
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= 0.458009
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.420608 11.445332
|
||
2 0.458010 12.463073
|
||
|
||
Converged root to diff. -0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -112.445207090447028
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4453 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7999 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2282 % / 0.9719 %
|
||
|
||
||T1||/||T2|| : 9.0733
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 221 | | 0.839443 |
|
||
| 1 1 | 2 5 | 222 | | 0.497556 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.023300 |
|
||
| 1 1 1 1 | 7 1 5 5 | 227 221 | (-) 25872 | -0.025715 |
|
||
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | -0.035202 |
|
||
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | -0.035202 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9777
|
||
|
||
|
||
Printed all single excitations greater than 0.198796
|
||
|
||
|
||
Printed all double excitations greater than 0.021910
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4631 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7041 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1906 % / 1.1053 %
|
||
|
||
||T1||/||T2|| : 8.7274
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 221 | | -0.476119 |
|
||
| 1 1 | 2 5 | 222 | | 0.839365 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.050301 |
|
||
| 1 1 1 1 | 7 2 5 5 | 227 222 | (-) 25873 | -0.029872 |
|
||
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.024286 |
|
||
| 2 1 2 1 | 2 2 1 5 | 277 222 | (-) 38448 | -0.025439 |
|
||
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.024286 |
|
||
| 3 1 3 1 | 2 2 1 5 | 308 222 | (-) 47500 | -0.025439 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9680
|
||
|
||
|
||
Printed all single excitations greater than 0.198700
|
||
|
||
|
||
Printed all double excitations greater than 0.022767
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.420608
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.420661 11.446778
|
||
|
||
Converged root to diff. -0.000053 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -112.482555246094179
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4468 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8019 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2278 % / 0.9703 %
|
||
|
||
||T1||/||T2|| : 9.0810
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 221 | | 0.839460 |
|
||
| 1 1 | 2 5 | 222 | | 0.497543 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.023266 |
|
||
| 1 1 1 1 | 7 1 5 5 | 227 221 | (-) 25872 | -0.025703 |
|
||
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | -0.035164 |
|
||
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | -0.035164 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9777
|
||
|
||
|
||
Printed all single excitations greater than 0.198798
|
||
|
||
|
||
Printed all double excitations greater than 0.021892
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108480
|
||
Converging for 3 roots.
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.639773
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4064286642 11.0594865368
|
||
2 0.5254784156 14.2989950596
|
||
3 0.6371954273 17.3389695888
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -112.496787930026883
|
||
@@ 2 2 -112.377738178726290
|
||
@@ 2 3 -112.266021166987883
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0595 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8643 %
|
||
|
||
Double Excitation Contribution : 6.1357 %
|
||
|
||
||T1||/||T2|| : 3.9113
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 125 | | 0.916243 |
|
||
| 2 1 | 2 5 | 126 | | 0.262287 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 29 22 1 4 | 29 187 | 42065 | -0.068068 |
|
||
| 2 1 1 1 | 29 22 2 4 | 60 187 | 42096 | -0.062041 |
|
||
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.074244 |
|
||
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.094690 |
|
||
| 1 1 2 1 | 50 21 1 4 | 205 186 | 42015 | -0.066868 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9673
|
||
|
||
Printed all single excitations greater than 0.193767
|
||
|
||
Printed all double excitations greater than 0.049541
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2990 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1520 %
|
||
|
||
Double Excitation Contribution : 4.8480 %
|
||
|
||
||T1||/||T2|| : 4.4302
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 125 | | -0.279277 |
|
||
| 2 1 | 2 5 | 126 | | 0.909347 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 26 23 3 4 | 88 188 | 42350 | -0.045245 |
|
||
| 2 1 1 1 | 16 23 5 4 | 140 188 | 42402 | -0.082728 |
|
||
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.050456 |
|
||
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.074288 |
|
||
| 1 1 2 1 | 16 23 1 4 | 171 188 | 42433 | -0.058370 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9619
|
||
|
||
Printed all single excitations greater than 0.195092
|
||
|
||
Printed all double excitations greater than 0.044036
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3390 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.6101 %
|
||
|
||
Double Excitation Contribution : 7.3899 %
|
||
|
||
||T1||/||T2|| : 3.5401
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 94 | | 0.821483 |
|
||
| 2 1 | 2 4 | 95 | | 0.417157 |
|
||
| 2 1 | 3 4 | 96 | | -0.215350 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.064617 |
|
||
| 2 1 1 1 | 10 31 1 3 | 10 141 | 31650 | -0.054942 |
|
||
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.082376 |
|
||
| 1 1 2 1 | 49 30 1 3 | 204 140 | 31618 | 0.060362 |
|
||
| 1 1 2 1 | 50 30 1 3 | 205 140 | 31619 | -0.060236 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9573
|
||
|
||
Printed all single excitations greater than 0.192468
|
||
|
||
Printed all double excitations greater than 0.054369
|
||
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= 0.637195
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.406432 11.059590
|
||
2 0.525482 14.299097
|
||
3 0.637193 17.338909
|
||
|
||
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 -112.266023385358324
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0596 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8643 %
|
||
|
||
Double Excitation Contribution : 6.1357 %
|
||
|
||
||T1||/||T2|| : 3.9113
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 125 | | 0.916242 |
|
||
| 2 1 | 2 5 | 126 | | 0.262289 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 29 22 1 4 | 29 187 | 42065 | -0.068068 |
|
||
| 2 1 1 1 | 29 22 2 4 | 60 187 | 42096 | -0.062041 |
|
||
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.074244 |
|
||
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.094690 |
|
||
| 1 1 2 1 | 50 21 1 4 | 205 186 | 42015 | -0.066868 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9673
|
||
|
||
Printed all single excitations greater than 0.193767
|
||
|
||
Printed all double excitations greater than 0.049541
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2991 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1520 %
|
||
|
||
Double Excitation Contribution : 4.8480 %
|
||
|
||
||T1||/||T2|| : 4.4303
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 125 | | -0.279273 |
|
||
| 2 1 | 2 5 | 126 | | 0.909347 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 26 23 3 4 | 88 188 | 42350 | -0.045245 |
|
||
| 2 1 1 1 | 16 23 5 4 | 140 188 | 42402 | -0.082728 |
|
||
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.050455 |
|
||
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.074287 |
|
||
| 1 1 2 1 | 16 23 1 4 | 171 188 | 42433 | -0.058370 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9619
|
||
|
||
Printed all single excitations greater than 0.195092
|
||
|
||
Printed all double excitations greater than 0.044036
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3389 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.6101 %
|
||
|
||
Double Excitation Contribution : 7.3899 %
|
||
|
||
||T1||/||T2|| : 3.5401
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 94 | | 0.821482 |
|
||
| 2 1 | 2 4 | 95 | | 0.417156 |
|
||
| 2 1 | 3 4 | 96 | | -0.215349 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.064617 |
|
||
| 2 1 1 1 | 10 31 1 3 | 10 141 | 31650 | -0.054942 |
|
||
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.082376 |
|
||
| 1 1 2 1 | 49 30 1 3 | 204 140 | 31618 | 0.060362 |
|
||
| 1 1 2 1 | 50 30 1 3 | 205 140 | 31619 | -0.060236 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9573
|
||
|
||
Printed all single excitations greater than 0.192468
|
||
|
||
Printed all double excitations greater than 0.054369
|
||
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= 0.525482
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.406625 11.064832
|
||
2 0.525677 14.304390
|
||
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= 0.525677
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.406625 11.064825
|
||
2 0.525676 14.304383
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -112.377540177930186
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0648 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9035 %
|
||
|
||
Double Excitation Contribution : 6.0965 %
|
||
|
||
||T1||/||T2|| : 3.9246
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 125 | | 0.916395 |
|
||
| 2 1 | 2 5 | 126 | | 0.262456 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 29 22 1 4 | 29 187 | 42065 | -0.067759 |
|
||
| 2 1 1 1 | 29 22 2 4 | 60 187 | 42096 | -0.061728 |
|
||
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.073721 |
|
||
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.094314 |
|
||
| 1 1 2 1 | 50 21 1 4 | 205 186 | 42015 | -0.066799 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9674
|
||
|
||
Printed all single excitations greater than 0.193808
|
||
|
||
Printed all double excitations greater than 0.049382
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3044 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1869 %
|
||
|
||
Double Excitation Contribution : 4.8131 %
|
||
|
||
||T1||/||T2|| : 4.4471
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 125 | | -0.279329 |
|
||
| 2 1 | 2 5 | 126 | | 0.909489 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 26 23 3 4 | 88 188 | 42350 | -0.045118 |
|
||
| 2 1 1 1 | 16 23 5 4 | 140 188 | 42402 | -0.082413 |
|
||
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.049985 |
|
||
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.073845 |
|
||
| 1 1 2 1 | 16 23 1 4 | 171 188 | 42433 | -0.058128 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9620
|
||
|
||
Printed all single excitations greater than 0.195128
|
||
|
||
Printed all double excitations greater than 0.043878
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.406625
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.406816 11.070038
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.406816
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.406816 11.070031
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -112.496400435592548
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0700 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9410 %
|
||
|
||
Double Excitation Contribution : 6.0590 %
|
||
|
||
||T1||/||T2|| : 3.9375
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 125 | | 0.916576 |
|
||
| 2 1 | 2 5 | 126 | | 0.262507 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 29 22 1 4 | 29 187 | 42065 | -0.067463 |
|
||
| 2 1 1 1 | 29 22 2 4 | 60 187 | 42096 | -0.061433 |
|
||
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.073243 |
|
||
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.093964 |
|
||
| 1 1 2 1 | 50 21 1 4 | 205 186 | 42015 | -0.066736 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9675
|
||
|
||
Printed all single excitations greater than 0.193846
|
||
|
||
Printed all double excitations greater than 0.049230
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 216734
|
||
Converging for 3 roots.
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.600376
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3305589659 8.9949670247
|
||
2 0.4931860154 13.4202741508
|
||
3 0.5989466475 16.2981673458
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -112.572657628392221
|
||
@@ 2 2 -112.410030578920171
|
||
@@ 2 3 -112.304269946799565
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.9950 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0609 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1426 % / 0.7965 %
|
||
|
||
||T1||/||T2|| : 10.2704
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 125 | | 0.795223 |
|
||
| 2 1 | 2 5 | 126 | | 0.540890 |
|
||
| 2 1 | 3 5 | 127 | | -0.239415 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.025489 |
|
||
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.022224 |
|
||
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.028546 |
|
||
| 1 1 2 1 | 50 21 1 4 | 205 186 | (-) 42015 | 0.021244 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9923
|
||
|
||
|
||
Printed all single excitations greater than 0.199059
|
||
|
||
|
||
Printed all double excitations greater than 0.019382
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.4203 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5377 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2238 % / 1.2385 %
|
||
|
||
||T1||/||T2|| : 8.2089
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 125 | | -0.569983 |
|
||
| 2 1 | 2 5 | 126 | | 0.786809 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.035973 |
|
||
| 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.024701 |
|
||
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.031437 |
|
||
| 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.034159 |
|
||
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.027897 |
|
||
| 1 1 2 1 | 16 23 1 4 | 171 188 | (-) 42433 | 0.024829 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9744
|
||
|
||
|
||
Printed all single excitations greater than 0.198532
|
||
|
||
|
||
Printed all double excitations greater than 0.024185
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.2982 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0481 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4518 % / 1.5001 %
|
||
|
||
||T1||/||T2|| : 7.0874
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 94 | | -0.772671 |
|
||
| 2 1 | 2 4 | 95 | | -0.537968 |
|
||
| 2 1 | 3 4 | 96 | | 0.251991 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.029964 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9751
|
||
|
||
|
||
Printed all single excitations greater than 0.198038
|
||
|
||
|
||
Printed all double excitations greater than 0.027942
|
||
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= 0.598947
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.330560 8.994997
|
||
2 0.493186 13.420284
|
||
3 0.598942 16.298046
|
||
|
||
Converged root to diff. 0.000004 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -112.304274420533318
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.9950 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0609 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1426 % / 0.7965 %
|
||
|
||
||T1||/||T2|| : 10.2704
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 125 | | 0.795224 |
|
||
| 2 1 | 2 5 | 126 | | 0.540890 |
|
||
| 2 1 | 3 5 | 127 | | -0.239415 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.025489 |
|
||
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.022224 |
|
||
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.028546 |
|
||
| 1 1 2 1 | 50 21 1 4 | 205 186 | (-) 42015 | 0.021244 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9923
|
||
|
||
|
||
Printed all single excitations greater than 0.199059
|
||
|
||
|
||
Printed all double excitations greater than 0.019382
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.4203 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5377 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2238 % / 1.2385 %
|
||
|
||
||T1||/||T2|| : 8.2089
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 125 | | -0.569980 |
|
||
| 2 1 | 2 5 | 126 | | 0.786812 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.035973 |
|
||
| 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.024701 |
|
||
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.031437 |
|
||
| 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.034159 |
|
||
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.027897 |
|
||
| 1 1 2 1 | 16 23 1 4 | 171 188 | (-) 42433 | 0.024829 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9744
|
||
|
||
|
||
Printed all single excitations greater than 0.198532
|
||
|
||
|
||
Printed all double excitations greater than 0.024185
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.2980 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0481 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4518 % / 1.5001 %
|
||
|
||
||T1||/||T2|| : 7.0874
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 94 | | -0.772671 |
|
||
| 2 1 | 2 4 | 95 | | -0.537968 |
|
||
| 2 1 | 3 4 | 96 | | 0.251991 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.029964 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9751
|
||
|
||
|
||
Printed all single excitations greater than 0.198038
|
||
|
||
|
||
Printed all double excitations greater than 0.027942
|
||
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= 0.493186
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.330708 8.999013
|
||
2 0.493348 13.424686
|
||
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= 0.493348
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.330708 8.999010
|
||
2 0.493348 13.424685
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -112.409868484081940
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.9990 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0651 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1421 % / 0.7928 %
|
||
|
||
||T1||/||T2|| : 10.2938
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 125 | | 0.795202 |
|
||
| 2 1 | 2 5 | 126 | | 0.540955 |
|
||
| 2 1 | 3 5 | 127 | | -0.239421 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.025391 |
|
||
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.022094 |
|
||
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.028443 |
|
||
| 1 1 2 1 | 50 21 1 4 | 205 186 | (-) 42015 | 0.021221 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9923
|
||
|
||
|
||
Printed all single excitations greater than 0.199063
|
||
|
||
|
||
Printed all double excitations greater than 0.019338
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.4247 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5473 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2223 % / 1.2304 %
|
||
|
||
||T1||/||T2|| : 8.2362
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 125 | | -0.569967 |
|
||
| 2 1 | 2 5 | 126 | | 0.786873 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.035809 |
|
||
| 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.024580 |
|
||
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.031270 |
|
||
| 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.034042 |
|
||
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.027760 |
|
||
| 1 1 2 1 | 16 23 1 4 | 171 188 | (-) 42433 | 0.024733 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9744
|
||
|
||
|
||
Printed all single excitations greater than 0.198542
|
||
|
||
|
||
Printed all double excitations greater than 0.024106
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.330708
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.330919 9.004758
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.330919
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.330919 9.004754
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -112.572297945771169
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.0048 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0710 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1414 % / 0.7875 %
|
||
|
||
||T1||/||T2|| : 10.3270
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 125 | | 0.795237 |
|
||
| 2 1 | 2 5 | 126 | | 0.540966 |
|
||
| 2 1 | 3 5 | 127 | | -0.239397 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.025257 |
|
||
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.021921 |
|
||
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.028306 |
|
||
| 1 1 2 1 | 50 21 1 4 | 205 186 | (-) 42015 | 0.021192 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9923
|
||
|
||
|
||
Printed all single excitations greater than 0.199069
|
||
|
||
|
||
Printed all double excitations greater than 0.019277
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108480
|
||
Converging for 3 roots.
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.639773
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4064286642 11.0594865368
|
||
2 0.5254784156 14.2989950596
|
||
3 0.6371954273 17.3389695888
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -112.496787930026827
|
||
@@ 3 2 -112.377738178725821
|
||
@@ 3 3 -112.266021166987898
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0595 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8643 %
|
||
|
||
Double Excitation Contribution : 6.1357 %
|
||
|
||
||T1||/||T2|| : 3.9113
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 125 | | 0.916243 |
|
||
| 3 1 | 2 5 | 126 | | 0.262287 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 29 22 1 4 | 29 187 | 42065 | -0.062041 |
|
||
| 3 1 1 1 | 29 22 2 4 | 60 187 | 42096 | -0.068068 |
|
||
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.074244 |
|
||
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.094690 |
|
||
| 1 1 3 1 | 34 21 1 4 | 205 186 | 42015 | -0.066868 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9673
|
||
|
||
Printed all single excitations greater than 0.193767
|
||
|
||
Printed all double excitations greater than 0.049541
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2990 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1520 %
|
||
|
||
Double Excitation Contribution : 4.8480 %
|
||
|
||
||T1||/||T2|| : 4.4302
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 125 | | -0.279277 |
|
||
| 3 1 | 2 5 | 126 | | 0.909347 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 26 23 3 4 | 88 188 | 42350 | -0.045245 |
|
||
| 3 1 1 1 | 16 23 5 4 | 140 188 | 42402 | -0.058370 |
|
||
| 4 1 2 1 | 16 23 1 4 | 171 188 | 42433 | -0.082728 |
|
||
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.050456 |
|
||
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.074288 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9619
|
||
|
||
Printed all single excitations greater than 0.195092
|
||
|
||
Printed all double excitations greater than 0.044036
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3390 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.6101 %
|
||
|
||
Double Excitation Contribution : 7.3899 %
|
||
|
||
||T1||/||T2|| : 3.5401
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 94 | | 0.821483 |
|
||
| 3 1 | 2 4 | 95 | | 0.417157 |
|
||
| 3 1 | 3 4 | 96 | | -0.215350 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.082376 |
|
||
| 3 1 1 1 | 9 31 1 3 | 9 141 | 31649 | 0.060362 |
|
||
| 3 1 1 1 | 10 31 1 3 | 10 141 | 31650 | -0.060236 |
|
||
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.064617 |
|
||
| 1 1 3 1 | 34 30 1 3 | 205 140 | 31619 | -0.054942 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9573
|
||
|
||
Printed all single excitations greater than 0.192468
|
||
|
||
Printed all double excitations greater than 0.054369
|
||
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= 0.637195
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.406432 11.059590
|
||
2 0.525482 14.299097
|
||
3 0.637193 17.338909
|
||
|
||
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 -112.266023385358324
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0596 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8643 %
|
||
|
||
Double Excitation Contribution : 6.1357 %
|
||
|
||
||T1||/||T2|| : 3.9113
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 125 | | 0.916242 |
|
||
| 3 1 | 2 5 | 126 | | 0.262289 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 29 22 1 4 | 29 187 | 42065 | -0.062041 |
|
||
| 3 1 1 1 | 29 22 2 4 | 60 187 | 42096 | -0.068068 |
|
||
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.074244 |
|
||
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.094690 |
|
||
| 1 1 3 1 | 34 21 1 4 | 205 186 | 42015 | -0.066868 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9673
|
||
|
||
Printed all single excitations greater than 0.193767
|
||
|
||
Printed all double excitations greater than 0.049541
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2991 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1520 %
|
||
|
||
Double Excitation Contribution : 4.8480 %
|
||
|
||
||T1||/||T2|| : 4.4303
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 125 | | -0.279273 |
|
||
| 3 1 | 2 5 | 126 | | 0.909347 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 26 23 3 4 | 88 188 | 42350 | -0.045245 |
|
||
| 3 1 1 1 | 16 23 5 4 | 140 188 | 42402 | -0.058370 |
|
||
| 4 1 2 1 | 16 23 1 4 | 171 188 | 42433 | -0.082728 |
|
||
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.050455 |
|
||
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.074287 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9619
|
||
|
||
Printed all single excitations greater than 0.195092
|
||
|
||
Printed all double excitations greater than 0.044036
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3389 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.6101 %
|
||
|
||
Double Excitation Contribution : 7.3899 %
|
||
|
||
||T1||/||T2|| : 3.5401
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 94 | | 0.821482 |
|
||
| 3 1 | 2 4 | 95 | | 0.417156 |
|
||
| 3 1 | 3 4 | 96 | | -0.215349 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.082376 |
|
||
| 3 1 1 1 | 9 31 1 3 | 9 141 | 31649 | 0.060362 |
|
||
| 3 1 1 1 | 10 31 1 3 | 10 141 | 31650 | -0.060236 |
|
||
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.064617 |
|
||
| 1 1 3 1 | 34 30 1 3 | 205 140 | 31619 | -0.054942 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9573
|
||
|
||
Printed all single excitations greater than 0.192468
|
||
|
||
Printed all double excitations greater than 0.054369
|
||
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= 0.525482
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.406625 11.064832
|
||
2 0.525677 14.304390
|
||
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= 0.525677
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.406625 11.064825
|
||
2 0.525676 14.304383
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -112.377540177929731
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0648 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9035 %
|
||
|
||
Double Excitation Contribution : 6.0965 %
|
||
|
||
||T1||/||T2|| : 3.9246
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 125 | | 0.916395 |
|
||
| 3 1 | 2 5 | 126 | | 0.262456 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 29 22 1 4 | 29 187 | 42065 | -0.061728 |
|
||
| 3 1 1 1 | 29 22 2 4 | 60 187 | 42096 | -0.067759 |
|
||
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.073721 |
|
||
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.094314 |
|
||
| 1 1 3 1 | 34 21 1 4 | 205 186 | 42015 | -0.066799 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9674
|
||
|
||
Printed all single excitations greater than 0.193808
|
||
|
||
Printed all double excitations greater than 0.049382
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3044 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1869 %
|
||
|
||
Double Excitation Contribution : 4.8131 %
|
||
|
||
||T1||/||T2|| : 4.4471
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 125 | | -0.279329 |
|
||
| 3 1 | 2 5 | 126 | | 0.909489 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 26 23 3 4 | 88 188 | 42350 | -0.045118 |
|
||
| 3 1 1 1 | 16 23 5 4 | 140 188 | 42402 | -0.058128 |
|
||
| 4 1 2 1 | 16 23 1 4 | 171 188 | 42433 | -0.082413 |
|
||
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.049985 |
|
||
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.073845 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9620
|
||
|
||
Printed all single excitations greater than 0.195128
|
||
|
||
Printed all double excitations greater than 0.043878
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.406625
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.406816 11.070038
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.406816
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.406816 11.070031
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -112.496400435592491
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0700 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9410 %
|
||
|
||
Double Excitation Contribution : 6.0590 %
|
||
|
||
||T1||/||T2|| : 3.9375
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 125 | | 0.916576 |
|
||
| 3 1 | 2 5 | 126 | | 0.262507 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 29 22 1 4 | 29 187 | 42065 | -0.061433 |
|
||
| 3 1 1 1 | 29 22 2 4 | 60 187 | 42096 | -0.067463 |
|
||
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.073243 |
|
||
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.093964 |
|
||
| 1 1 3 1 | 34 21 1 4 | 205 186 | 42015 | -0.066736 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9675
|
||
|
||
Printed all single excitations greater than 0.193846
|
||
|
||
Printed all double excitations greater than 0.049230
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 216734
|
||
Converging for 3 roots.
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.600376
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3305589659 8.9949670247
|
||
2 0.4931860154 13.4202741509
|
||
3 0.5989466475 16.2981673458
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -112.572657628392236
|
||
@@ 3 2 -112.410030578919702
|
||
@@ 3 3 -112.304269946799593
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.9950 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0609 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1426 % / 0.7965 %
|
||
|
||
||T1||/||T2|| : 10.2704
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 125 | | 0.795223 |
|
||
| 3 1 | 2 5 | 126 | | 0.540890 |
|
||
| 3 1 | 3 5 | 127 | | -0.239415 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.025489 |
|
||
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.022224 |
|
||
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.028546 |
|
||
| 1 1 3 1 | 34 21 1 4 | 205 186 | (-) 42015 | 0.021244 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9923
|
||
|
||
|
||
Printed all single excitations greater than 0.199059
|
||
|
||
|
||
Printed all double excitations greater than 0.019382
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.4203 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5377 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2238 % / 1.2385 %
|
||
|
||
||T1||/||T2|| : 8.2089
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 125 | | -0.569983 |
|
||
| 3 1 | 2 5 | 126 | | 0.786809 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.024701 |
|
||
| 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.035973 |
|
||
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.031437 |
|
||
| 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.034159 |
|
||
| 3 1 1 1 | 16 23 5 4 | 140 188 | (-) 42402 | 0.024829 |
|
||
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.027897 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9744
|
||
|
||
|
||
Printed all single excitations greater than 0.198532
|
||
|
||
|
||
Printed all double excitations greater than 0.024185
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.2982 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0481 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4518 % / 1.5001 %
|
||
|
||
||T1||/||T2|| : 7.0874
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 94 | | -0.772671 |
|
||
| 3 1 | 2 4 | 95 | | -0.537968 |
|
||
| 3 1 | 3 4 | 96 | | 0.251991 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | 0.029964 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9751
|
||
|
||
|
||
Printed all single excitations greater than 0.198038
|
||
|
||
|
||
Printed all double excitations greater than 0.027942
|
||
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= 0.598947
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.330560 8.994997
|
||
2 0.493186 13.420284
|
||
3 0.598942 16.298046
|
||
|
||
Converged root to diff. 0.000004 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -112.304274420533346
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.9950 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0609 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1426 % / 0.7965 %
|
||
|
||
||T1||/||T2|| : 10.2704
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 125 | | 0.795224 |
|
||
| 3 1 | 2 5 | 126 | | 0.540890 |
|
||
| 3 1 | 3 5 | 127 | | -0.239415 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.025489 |
|
||
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.022224 |
|
||
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.028546 |
|
||
| 1 1 3 1 | 34 21 1 4 | 205 186 | (-) 42015 | 0.021244 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9923
|
||
|
||
|
||
Printed all single excitations greater than 0.199059
|
||
|
||
|
||
Printed all double excitations greater than 0.019382
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.4203 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5377 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2238 % / 1.2385 %
|
||
|
||
||T1||/||T2|| : 8.2089
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 125 | | -0.569980 |
|
||
| 3 1 | 2 5 | 126 | | 0.786812 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.024701 |
|
||
| 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.035973 |
|
||
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.031437 |
|
||
| 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.034159 |
|
||
| 3 1 1 1 | 16 23 5 4 | 140 188 | (-) 42402 | 0.024829 |
|
||
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.027897 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9744
|
||
|
||
|
||
Printed all single excitations greater than 0.198532
|
||
|
||
|
||
Printed all double excitations greater than 0.024185
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.2980 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0481 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4518 % / 1.5001 %
|
||
|
||
||T1||/||T2|| : 7.0874
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 94 | | -0.772671 |
|
||
| 3 1 | 2 4 | 95 | | -0.537968 |
|
||
| 3 1 | 3 4 | 96 | | 0.251991 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | 0.029964 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9751
|
||
|
||
|
||
Printed all single excitations greater than 0.198038
|
||
|
||
|
||
Printed all double excitations greater than 0.027942
|
||
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= 0.493186
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.330708 8.999013
|
||
2 0.493348 13.424686
|
||
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= 0.493348
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.330708 8.999010
|
||
2 0.493348 13.424685
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -112.409868484081485
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.9990 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0651 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1421 % / 0.7928 %
|
||
|
||
||T1||/||T2|| : 10.2938
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 125 | | 0.795202 |
|
||
| 3 1 | 2 5 | 126 | | 0.540955 |
|
||
| 3 1 | 3 5 | 127 | | -0.239421 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.025391 |
|
||
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.022094 |
|
||
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.028443 |
|
||
| 1 1 3 1 | 34 21 1 4 | 205 186 | (-) 42015 | 0.021221 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9923
|
||
|
||
|
||
Printed all single excitations greater than 0.199063
|
||
|
||
|
||
Printed all double excitations greater than 0.019338
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.4247 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5473 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2223 % / 1.2304 %
|
||
|
||
||T1||/||T2|| : 8.2362
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 125 | | -0.569967 |
|
||
| 3 1 | 2 5 | 126 | | 0.786873 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.024580 |
|
||
| 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.035809 |
|
||
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.031270 |
|
||
| 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.034042 |
|
||
| 3 1 1 1 | 16 23 5 4 | 140 188 | (-) 42402 | 0.024733 |
|
||
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.027760 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9744
|
||
|
||
|
||
Printed all single excitations greater than 0.198542
|
||
|
||
|
||
Printed all double excitations greater than 0.024106
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.330708
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.330919 9.004758
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.330919
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.330919 9.004754
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -112.572297945771183
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.0048 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0710 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1414 % / 0.7875 %
|
||
|
||
||T1||/||T2|| : 10.3270
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 125 | | 0.795237 |
|
||
| 3 1 | 2 5 | 126 | | 0.540966 |
|
||
| 3 1 | 3 5 | 127 | | -0.239397 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.025257 |
|
||
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.021921 |
|
||
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.028306 |
|
||
| 1 1 3 1 | 34 21 1 4 | 205 186 | (-) 42015 | 0.021192 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9923
|
||
|
||
|
||
Printed all single excitations greater than 0.199069
|
||
|
||
|
||
Printed all double excitations greater than 0.019277
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 99072
|
||
Converging for 3 roots.
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.729872
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6304872152 17.1564298510
|
||
2 0.6309098164 17.1679294161
|
||
3 0.7233217482 19.6825859966
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -112.272729379124385
|
||
@@ 4 2 -112.272306777867954
|
||
@@ 4 3 -112.179894846114976
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1564 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6080 %
|
||
|
||
Double Excitation Contribution : 4.3920 %
|
||
|
||
||T1||/||T2|| : 4.6657
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 112 | | 0.558337 |
|
||
| 2 3 | 2 1 | 113 | | 0.360257 |
|
||
| 3 2 | 1 1 | 81 | | -0.558337 |
|
||
| 3 2 | 2 1 | 82 | | -0.360257 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 4 3 | 95 63 | 14107 | 0.008826 |
|
||
| 3 2 1 1 | 1 2 3 4 | 63 95 | 21307 | -0.008826 |
|
||
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.021860 |
|
||
| 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | -0.014613 |
|
||
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.021860 |
|
||
| 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | 0.014613 |
|
||
| 4 2 2 1 | 9 1 1 3 | 164 63 | 14176 | -0.011147 |
|
||
| 4 2 2 1 | 4 1 1 5 | 159 125 | 28183 | 0.020429 |
|
||
| 4 2 2 1 | 11 1 1 5 | 166 125 | 28190 | 0.010102 |
|
||
| 4 2 2 1 | 4 2 1 5 | 159 126 | 28409 | 0.017944 |
|
||
| 4 2 2 1 | 11 2 1 5 | 166 126 | 28416 | 0.010866 |
|
||
| 4 2 2 1 | 4 3 1 5 | 159 127 | 28635 | -0.011463 |
|
||
| 1 2 3 1 | 41 1 1 3 | 212 63 | 14224 | -0.011147 |
|
||
| 1 2 3 1 | 40 1 1 5 | 211 125 | 28235 | -0.020429 |
|
||
| 1 2 3 1 | 42 1 1 5 | 213 125 | 28237 | -0.010102 |
|
||
| 1 2 3 1 | 40 2 1 5 | 211 126 | 28461 | -0.017944 |
|
||
| 1 2 3 1 | 42 2 1 5 | 213 126 | 28463 | -0.010866 |
|
||
| 1 2 3 1 | 40 3 1 5 | 211 127 | 28687 | 0.011463 |
|
||
| 3 1 1 2 | 1 1 5 1 | 125 156 | 35155 | 0.020429 |
|
||
| 3 1 1 2 | 2 1 5 1 | 126 156 | 35156 | 0.017944 |
|
||
| 3 1 1 2 | 3 1 5 1 | 127 156 | 35157 | -0.011463 |
|
||
| 3 1 1 2 | 1 2 3 1 | 63 157 | 35319 | 0.011147 |
|
||
| 3 1 1 2 | 1 3 5 1 | 125 158 | 35607 | 0.010102 |
|
||
| 3 1 1 2 | 2 3 5 1 | 126 158 | 35608 | 0.010866 |
|
||
| 3 1 1 2 | 1 20 5 1 | 125 175 | 39449 | 0.020429 |
|
||
| 3 1 1 2 | 2 20 5 1 | 126 175 | 39450 | 0.017944 |
|
||
| 3 1 1 2 | 3 20 5 1 | 127 175 | 39451 | -0.011463 |
|
||
| 3 1 1 2 | 1 25 3 1 | 63 180 | 40517 | -0.011147 |
|
||
| 3 1 1 2 | 1 27 5 1 | 125 182 | 41031 | 0.010102 |
|
||
| 3 1 1 2 | 2 27 5 1 | 126 182 | 41032 | 0.010866 |
|
||
| 4 1 1 1 | 7 45 1 3 | 7 155 | 72951 | -0.013830 |
|
||
| 4 1 1 1 | 8 45 1 3 | 8 155 | 72952 | -0.011108 |
|
||
| 4 1 1 1 | 4 27 1 4 | 4 192 | 78202 | -0.016029 |
|
||
| 4 1 1 1 | 6 27 1 4 | 6 192 | 78204 | 0.014243 |
|
||
| 4 1 1 1 | 11 27 1 4 | 11 192 | 78209 | -0.011128 |
|
||
| 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | 0.024722 |
|
||
| 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | -0.013684 |
|
||
| 4 1 1 1 | 14 27 4 4 | 62 192 | 78260 | 0.013830 |
|
||
| 4 1 1 1 | 15 27 4 4 | 63 192 | 78261 | -0.013345 |
|
||
| 4 1 1 1 | 1 27 5 4 | 65 192 | 78263 | 0.016112 |
|
||
| 4 1 1 1 | 2 27 5 4 | 66 192 | 78264 | 0.015032 |
|
||
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.033979 |
|
||
| 4 1 1 1 | 4 28 1 4 | 4 193 | 78344 | -0.013376 |
|
||
| 4 1 1 1 | 5 28 1 4 | 5 193 | 78345 | 0.027219 |
|
||
| 4 1 1 1 | 6 28 1 4 | 6 193 | 78346 | -0.009065 |
|
||
| 4 1 1 1 | 8 28 1 4 | 8 193 | 78348 | -0.009889 |
|
||
| 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | -0.020664 |
|
||
| 4 1 1 1 | 10 30 2 4 | 26 195 | 78650 | -0.016361 |
|
||
| 4 1 1 1 | 11 30 2 4 | 27 195 | 78651 | 0.021120 |
|
||
| 4 1 1 1 | 14 30 2 4 | 30 195 | 78654 | -0.009201 |
|
||
| 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | -0.018308 |
|
||
| 4 1 1 1 | 9 30 4 4 | 57 195 | 78681 | -0.016361 |
|
||
| 4 1 1 1 | 10 30 4 4 | 58 195 | 78682 | 0.016119 |
|
||
| 4 1 1 1 | 1 46 1 5 | 1 266 | 88707 | 0.013830 |
|
||
| 4 1 1 1 | 2 46 1 5 | 2 266 | 88708 | 0.013345 |
|
||
| 4 1 1 1 | 4 46 1 5 | 4 266 | 88710 | -0.016112 |
|
||
| 4 1 1 1 | 5 46 1 5 | 5 266 | 88711 | -0.015032 |
|
||
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.033979 |
|
||
| 4 1 1 1 | 6 46 4 5 | 54 266 | 88760 | 0.013376 |
|
||
| 4 1 1 1 | 7 46 4 5 | 55 266 | 88761 | -0.027219 |
|
||
| 4 1 1 1 | 8 46 4 5 | 56 266 | 88762 | 0.009065 |
|
||
| 4 1 1 1 | 10 46 4 5 | 58 266 | 88764 | 0.009889 |
|
||
| 4 1 1 1 | 3 48 4 5 | 51 268 | 89041 | 0.012130 |
|
||
| 4 1 1 1 | 6 48 4 5 | 54 268 | 89044 | 0.011108 |
|
||
| 4 1 1 1 | 7 48 4 5 | 55 268 | 89045 | 0.009958 |
|
||
| 4 1 1 1 | 2 51 2 5 | 18 271 | 89434 | -0.011120 |
|
||
| 4 1 1 1 | 5 55 5 5 | 69 275 | 90053 | -0.010005 |
|
||
| 4 1 1 1 | 10 55 5 5 | 74 275 | 90058 | -0.009870 |
|
||
| 3 1 2 1 | 30 32 1 4 | 110 197 | 79018 | 0.011120 |
|
||
| 3 1 2 1 | 5 45 1 5 | 85 265 | 88649 | 0.016029 |
|
||
| 3 1 2 1 | 7 45 1 5 | 87 265 | 88651 | -0.014243 |
|
||
| 3 1 2 1 | 12 45 1 5 | 92 265 | 88656 | 0.011128 |
|
||
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.033979 |
|
||
| 3 1 2 1 | 5 46 1 5 | 85 266 | 88791 | 0.011020 |
|
||
| 3 1 2 1 | 6 46 1 5 | 86 266 | 88792 | -0.031672 |
|
||
| 3 1 2 1 | 7 46 1 5 | 87 266 | 88793 | 0.008661 |
|
||
| 3 1 2 1 | 9 46 1 5 | 89 266 | 88795 | 0.013650 |
|
||
| 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | 0.018308 |
|
||
| 3 1 2 1 | 27 48 1 5 | 107 268 | 89097 | 0.016361 |
|
||
| 3 1 2 1 | 28 48 1 5 | 108 268 | 89098 | -0.016119 |
|
||
| 2 1 3 1 | 7 44 1 3 | 118 154 | 72920 | 0.013830 |
|
||
| 2 1 3 1 | 8 44 1 3 | 119 154 | 72921 | 0.011108 |
|
||
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.033979 |
|
||
| 2 1 3 1 | 4 27 1 4 | 115 192 | 78313 | -0.011020 |
|
||
| 2 1 3 1 | 5 27 1 4 | 116 192 | 78314 | 0.031672 |
|
||
| 2 1 3 1 | 6 27 1 4 | 117 192 | 78315 | -0.008661 |
|
||
| 2 1 3 1 | 8 27 1 4 | 119 192 | 78317 | -0.013650 |
|
||
| 2 1 3 1 | 1 29 1 4 | 112 194 | 78594 | -0.012130 |
|
||
| 2 1 3 1 | 4 29 1 4 | 115 194 | 78597 | 0.011108 |
|
||
| 2 1 3 1 | 5 29 1 4 | 116 194 | 78598 | -0.009958 |
|
||
| 2 1 3 1 | 19 36 1 4 | 130 201 | 79606 | 0.010005 |
|
||
| 2 1 3 1 | 24 36 1 4 | 135 201 | 79611 | 0.009870 |
|
||
| 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | -0.024722 |
|
||
| 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | 0.013684 |
|
||
| 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | 0.020664 |
|
||
| 2 1 3 1 | 27 48 1 5 | 138 268 | 89128 | 0.016361 |
|
||
| 2 1 3 1 | 28 48 1 5 | 139 268 | 89129 | -0.021120 |
|
||
| 2 1 3 1 | 31 48 1 5 | 142 268 | 89132 | 0.009201 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9538
|
||
|
||
Printed all single excitations greater than 0.195559
|
||
|
||
Printed all double excitations greater than 0.008383
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1679 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.8385 %
|
||
|
||
Double Excitation Contribution : 8.1615 %
|
||
|
||
||T1||/||T2|| : 3.3545
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 112 | | 0.552815 |
|
||
| 2 3 | 2 1 | 113 | | 0.348587 |
|
||
| 3 2 | 1 1 | 81 | | 0.552815 |
|
||
| 3 2 | 2 1 | 82 | | 0.348587 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.096792 |
|
||
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.088542 |
|
||
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.088542 |
|
||
| 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.066301 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9400
|
||
|
||
Printed all single excitations greater than 0.191665
|
||
|
||
Printed all double excitations greater than 0.057137
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.6826 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.6068 %
|
||
|
||
Double Excitation Contribution : 10.3932 %
|
||
|
||
||T1||/||T2|| : 2.9363
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 5 | 65 | | 0.927299 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.134492 |
|
||
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.104728 |
|
||
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.104728 |
|
||
| 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.091913 |
|
||
| 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | -0.076618 |
|
||
| 4 1 1 1 | 16 44 4 3 | 64 154 | 72866 | -0.082926 |
|
||
| 4 1 1 1 | 5 44 5 3 | 69 154 | 72871 | -0.065569 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9620
|
||
|
||
Printed all single excitations greater than 0.189322
|
||
|
||
Printed all double excitations greater than 0.064477
|
||
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= 0.723322
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.630494 17.156625
|
||
2 0.630920 17.168205
|
||
3 0.723338 19.683018
|
||
|
||
Converged root to diff. -0.000016 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -112.179878956859241
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1566 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6097 %
|
||
|
||
Double Excitation Contribution : 4.3903 %
|
||
|
||
||T1||/||T2|| : 4.6666
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 112 | | 0.558346 |
|
||
| 2 3 | 2 1 | 113 | | 0.360255 |
|
||
| 3 2 | 1 1 | 81 | | -0.558346 |
|
||
| 3 2 | 2 1 | 82 | | -0.360255 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 4 3 | 95 63 | 14107 | 0.008824 |
|
||
| 3 2 1 1 | 1 2 3 4 | 63 95 | 21307 | -0.008824 |
|
||
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.021853 |
|
||
| 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | -0.014607 |
|
||
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.021853 |
|
||
| 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | 0.014607 |
|
||
| 4 2 2 1 | 9 1 1 3 | 164 63 | 14176 | -0.011146 |
|
||
| 4 2 2 1 | 4 1 1 5 | 159 125 | 28183 | 0.020425 |
|
||
| 4 2 2 1 | 11 1 1 5 | 166 125 | 28190 | 0.010101 |
|
||
| 4 2 2 1 | 4 2 1 5 | 159 126 | 28409 | 0.017943 |
|
||
| 4 2 2 1 | 11 2 1 5 | 166 126 | 28416 | 0.010865 |
|
||
| 4 2 2 1 | 4 3 1 5 | 159 127 | 28635 | -0.011462 |
|
||
| 1 2 3 1 | 41 1 1 3 | 212 63 | 14224 | -0.011146 |
|
||
| 1 2 3 1 | 40 1 1 5 | 211 125 | 28235 | -0.020425 |
|
||
| 1 2 3 1 | 42 1 1 5 | 213 125 | 28237 | -0.010101 |
|
||
| 1 2 3 1 | 40 2 1 5 | 211 126 | 28461 | -0.017943 |
|
||
| 1 2 3 1 | 42 2 1 5 | 213 126 | 28463 | -0.010865 |
|
||
| 1 2 3 1 | 40 3 1 5 | 211 127 | 28687 | 0.011462 |
|
||
| 3 1 1 2 | 1 1 5 1 | 125 156 | 35155 | 0.020425 |
|
||
| 3 1 1 2 | 2 1 5 1 | 126 156 | 35156 | 0.017943 |
|
||
| 3 1 1 2 | 3 1 5 1 | 127 156 | 35157 | -0.011462 |
|
||
| 3 1 1 2 | 1 2 3 1 | 63 157 | 35319 | 0.011146 |
|
||
| 3 1 1 2 | 1 3 5 1 | 125 158 | 35607 | 0.010101 |
|
||
| 3 1 1 2 | 2 3 5 1 | 126 158 | 35608 | 0.010865 |
|
||
| 3 1 1 2 | 1 20 5 1 | 125 175 | 39449 | 0.020425 |
|
||
| 3 1 1 2 | 2 20 5 1 | 126 175 | 39450 | 0.017943 |
|
||
| 3 1 1 2 | 3 20 5 1 | 127 175 | 39451 | -0.011462 |
|
||
| 3 1 1 2 | 1 25 3 1 | 63 180 | 40517 | -0.011146 |
|
||
| 3 1 1 2 | 1 27 5 1 | 125 182 | 41031 | 0.010101 |
|
||
| 3 1 1 2 | 2 27 5 1 | 126 182 | 41032 | 0.010865 |
|
||
| 4 1 1 1 | 7 45 1 3 | 7 155 | 72951 | -0.013829 |
|
||
| 4 1 1 1 | 8 45 1 3 | 8 155 | 72952 | -0.011109 |
|
||
| 4 1 1 1 | 4 27 1 4 | 4 192 | 78202 | -0.016021 |
|
||
| 4 1 1 1 | 6 27 1 4 | 6 192 | 78204 | 0.014236 |
|
||
| 4 1 1 1 | 11 27 1 4 | 11 192 | 78209 | -0.011125 |
|
||
| 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | 0.024708 |
|
||
| 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | -0.013680 |
|
||
| 4 1 1 1 | 14 27 4 4 | 62 192 | 78260 | 0.013829 |
|
||
| 4 1 1 1 | 15 27 4 4 | 63 192 | 78261 | -0.013342 |
|
||
| 4 1 1 1 | 1 27 5 4 | 65 192 | 78263 | 0.016107 |
|
||
| 4 1 1 1 | 2 27 5 4 | 66 192 | 78264 | 0.015029 |
|
||
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.033967 |
|
||
| 4 1 1 1 | 4 28 1 4 | 4 193 | 78344 | -0.013374 |
|
||
| 4 1 1 1 | 5 28 1 4 | 5 193 | 78345 | 0.027213 |
|
||
| 4 1 1 1 | 6 28 1 4 | 6 193 | 78346 | -0.009064 |
|
||
| 4 1 1 1 | 8 28 1 4 | 8 193 | 78348 | -0.009888 |
|
||
| 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | -0.020658 |
|
||
| 4 1 1 1 | 10 30 2 4 | 26 195 | 78650 | -0.016358 |
|
||
| 4 1 1 1 | 11 30 2 4 | 27 195 | 78651 | 0.021116 |
|
||
| 4 1 1 1 | 14 30 2 4 | 30 195 | 78654 | -0.009200 |
|
||
| 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | -0.018304 |
|
||
| 4 1 1 1 | 9 30 4 4 | 57 195 | 78681 | -0.016358 |
|
||
| 4 1 1 1 | 10 30 4 4 | 58 195 | 78682 | 0.016115 |
|
||
| 4 1 1 1 | 1 46 1 5 | 1 266 | 88707 | 0.013829 |
|
||
| 4 1 1 1 | 2 46 1 5 | 2 266 | 88708 | 0.013342 |
|
||
| 4 1 1 1 | 4 46 1 5 | 4 266 | 88710 | -0.016107 |
|
||
| 4 1 1 1 | 5 46 1 5 | 5 266 | 88711 | -0.015029 |
|
||
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.033967 |
|
||
| 4 1 1 1 | 6 46 4 5 | 54 266 | 88760 | 0.013374 |
|
||
| 4 1 1 1 | 7 46 4 5 | 55 266 | 88761 | -0.027213 |
|
||
| 4 1 1 1 | 8 46 4 5 | 56 266 | 88762 | 0.009064 |
|
||
| 4 1 1 1 | 10 46 4 5 | 58 266 | 88764 | 0.009888 |
|
||
| 4 1 1 1 | 3 48 4 5 | 51 268 | 89041 | 0.012126 |
|
||
| 4 1 1 1 | 6 48 4 5 | 54 268 | 89044 | 0.011109 |
|
||
| 4 1 1 1 | 7 48 4 5 | 55 268 | 89045 | 0.009956 |
|
||
| 4 1 1 1 | 2 51 2 5 | 18 271 | 89434 | -0.011119 |
|
||
| 4 1 1 1 | 5 55 5 5 | 69 275 | 90053 | -0.010002 |
|
||
| 4 1 1 1 | 10 55 5 5 | 74 275 | 90058 | -0.009869 |
|
||
| 3 1 2 1 | 30 32 1 4 | 110 197 | 79018 | 0.011119 |
|
||
| 3 1 2 1 | 5 45 1 5 | 85 265 | 88649 | 0.016021 |
|
||
| 3 1 2 1 | 7 45 1 5 | 87 265 | 88651 | -0.014236 |
|
||
| 3 1 2 1 | 12 45 1 5 | 92 265 | 88656 | 0.011125 |
|
||
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.033967 |
|
||
| 3 1 2 1 | 5 46 1 5 | 85 266 | 88791 | 0.011020 |
|
||
| 3 1 2 1 | 6 46 1 5 | 86 266 | 88792 | -0.031667 |
|
||
| 3 1 2 1 | 7 46 1 5 | 87 266 | 88793 | 0.008662 |
|
||
| 3 1 2 1 | 9 46 1 5 | 89 266 | 88795 | 0.013649 |
|
||
| 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | 0.018304 |
|
||
| 3 1 2 1 | 27 48 1 5 | 107 268 | 89097 | 0.016358 |
|
||
| 3 1 2 1 | 28 48 1 5 | 108 268 | 89098 | -0.016115 |
|
||
| 2 1 3 1 | 7 44 1 3 | 118 154 | 72920 | 0.013829 |
|
||
| 2 1 3 1 | 8 44 1 3 | 119 154 | 72921 | 0.011109 |
|
||
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.033967 |
|
||
| 2 1 3 1 | 4 27 1 4 | 115 192 | 78313 | -0.011020 |
|
||
| 2 1 3 1 | 5 27 1 4 | 116 192 | 78314 | 0.031667 |
|
||
| 2 1 3 1 | 6 27 1 4 | 117 192 | 78315 | -0.008662 |
|
||
| 2 1 3 1 | 8 27 1 4 | 119 192 | 78317 | -0.013649 |
|
||
| 2 1 3 1 | 1 29 1 4 | 112 194 | 78594 | -0.012126 |
|
||
| 2 1 3 1 | 4 29 1 4 | 115 194 | 78597 | 0.011109 |
|
||
| 2 1 3 1 | 5 29 1 4 | 116 194 | 78598 | -0.009956 |
|
||
| 2 1 3 1 | 19 36 1 4 | 130 201 | 79606 | 0.010002 |
|
||
| 2 1 3 1 | 24 36 1 4 | 135 201 | 79611 | 0.009869 |
|
||
| 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | -0.024708 |
|
||
| 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | 0.013680 |
|
||
| 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | 0.020658 |
|
||
| 2 1 3 1 | 27 48 1 5 | 138 268 | 89128 | 0.016358 |
|
||
| 2 1 3 1 | 28 48 1 5 | 139 268 | 89129 | -0.021116 |
|
||
| 2 1 3 1 | 31 48 1 5 | 142 268 | 89132 | 0.009200 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9538
|
||
|
||
Printed all single excitations greater than 0.195560
|
||
|
||
Printed all double excitations greater than 0.008381
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1682 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.8393 %
|
||
|
||
Double Excitation Contribution : 8.1607 %
|
||
|
||
||T1||/||T2|| : 3.3547
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 112 | | 0.552825 |
|
||
| 2 3 | 2 1 | 113 | | 0.348583 |
|
||
| 3 2 | 1 1 | 81 | | 0.552825 |
|
||
| 3 2 | 2 1 | 82 | | 0.348583 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.096781 |
|
||
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.088534 |
|
||
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.088534 |
|
||
| 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.066294 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9400
|
||
|
||
Printed all single excitations greater than 0.191666
|
||
|
||
Printed all double excitations greater than 0.057134
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.6830 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.6056 %
|
||
|
||
Double Excitation Contribution : 10.3944 %
|
||
|
||
||T1||/||T2|| : 2.9361
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 5 | 65 | | 0.927307 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.134505 |
|
||
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.104740 |
|
||
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.104740 |
|
||
| 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.091922 |
|
||
| 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | -0.076618 |
|
||
| 4 1 1 1 | 16 44 4 3 | 64 154 | 72866 | -0.082926 |
|
||
| 4 1 1 1 | 5 44 5 3 | 69 154 | 72871 | -0.065570 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9620
|
||
|
||
Printed all single excitations greater than 0.189320
|
||
|
||
Printed all double excitations greater than 0.064481
|
||
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= 0.630920
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.630583 17.159030
|
||
2 0.631103 17.173198
|
||
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= 0.631103
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.630583 17.159028
|
||
2 0.631103 17.173191
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -112.272113427794210
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1590 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6353 %
|
||
|
||
Double Excitation Contribution : 4.3647 %
|
||
|
||
||T1||/||T2|| : 4.6809
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 112 | | 0.558438 |
|
||
| 2 3 | 2 1 | 113 | | 0.360302 |
|
||
| 3 2 | 1 1 | 81 | | -0.558438 |
|
||
| 3 2 | 2 1 | 82 | | -0.360302 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 4 3 | 95 63 | 14107 | 0.008798 |
|
||
| 3 2 1 1 | 1 2 3 4 | 63 95 | 21307 | -0.008798 |
|
||
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.021751 |
|
||
| 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | -0.014523 |
|
||
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.021751 |
|
||
| 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | 0.014523 |
|
||
| 4 2 2 1 | 9 1 1 3 | 164 63 | 14176 | -0.011135 |
|
||
| 4 2 2 1 | 4 1 1 5 | 159 125 | 28183 | 0.020349 |
|
||
| 4 2 2 1 | 11 1 1 5 | 166 125 | 28190 | 0.010087 |
|
||
| 4 2 2 1 | 4 2 1 5 | 159 126 | 28409 | 0.017889 |
|
||
| 4 2 2 1 | 11 2 1 5 | 166 126 | 28416 | 0.010853 |
|
||
| 4 2 2 1 | 4 3 1 5 | 159 127 | 28635 | -0.011439 |
|
||
| 1 2 3 1 | 41 1 1 3 | 212 63 | 14224 | -0.011135 |
|
||
| 1 2 3 1 | 40 1 1 5 | 211 125 | 28235 | -0.020349 |
|
||
| 1 2 3 1 | 42 1 1 5 | 213 125 | 28237 | -0.010087 |
|
||
| 1 2 3 1 | 40 2 1 5 | 211 126 | 28461 | -0.017889 |
|
||
| 1 2 3 1 | 42 2 1 5 | 213 126 | 28463 | -0.010853 |
|
||
| 1 2 3 1 | 40 3 1 5 | 211 127 | 28687 | 0.011439 |
|
||
| 3 1 1 2 | 1 1 5 1 | 125 156 | 35155 | 0.020349 |
|
||
| 3 1 1 2 | 2 1 5 1 | 126 156 | 35156 | 0.017889 |
|
||
| 3 1 1 2 | 3 1 5 1 | 127 156 | 35157 | -0.011439 |
|
||
| 3 1 1 2 | 1 2 3 1 | 63 157 | 35319 | 0.011135 |
|
||
| 3 1 1 2 | 1 3 5 1 | 125 158 | 35607 | 0.010087 |
|
||
| 3 1 1 2 | 2 3 5 1 | 126 158 | 35608 | 0.010853 |
|
||
| 3 1 1 2 | 1 20 5 1 | 125 175 | 39449 | 0.020349 |
|
||
| 3 1 1 2 | 2 20 5 1 | 126 175 | 39450 | 0.017889 |
|
||
| 3 1 1 2 | 3 20 5 1 | 127 175 | 39451 | -0.011439 |
|
||
| 3 1 1 2 | 1 25 3 1 | 63 180 | 40517 | -0.011135 |
|
||
| 3 1 1 2 | 1 27 5 1 | 125 182 | 41031 | 0.010087 |
|
||
| 3 1 1 2 | 2 27 5 1 | 126 182 | 41032 | 0.010853 |
|
||
| 4 1 1 1 | 7 45 1 3 | 7 155 | 72951 | -0.013778 |
|
||
| 4 1 1 1 | 8 45 1 3 | 8 155 | 72952 | -0.011073 |
|
||
| 4 1 1 1 | 4 27 1 4 | 4 192 | 78202 | -0.015893 |
|
||
| 4 1 1 1 | 6 27 1 4 | 6 192 | 78204 | 0.014146 |
|
||
| 4 1 1 1 | 11 27 1 4 | 11 192 | 78209 | -0.011101 |
|
||
| 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | 0.024497 |
|
||
| 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | -0.013590 |
|
||
| 4 1 1 1 | 14 27 4 4 | 62 192 | 78260 | 0.013778 |
|
||
| 4 1 1 1 | 15 27 4 4 | 63 192 | 78261 | -0.013288 |
|
||
| 4 1 1 1 | 1 27 5 4 | 65 192 | 78263 | 0.016043 |
|
||
| 4 1 1 1 | 2 27 5 4 | 66 192 | 78264 | 0.014997 |
|
||
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.033764 |
|
||
| 4 1 1 1 | 4 28 1 4 | 4 193 | 78344 | -0.013328 |
|
||
| 4 1 1 1 | 5 28 1 4 | 5 193 | 78345 | 0.027116 |
|
||
| 4 1 1 1 | 6 28 1 4 | 6 193 | 78346 | -0.009046 |
|
||
| 4 1 1 1 | 8 28 1 4 | 8 193 | 78348 | -0.009881 |
|
||
| 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | -0.020561 |
|
||
| 4 1 1 1 | 10 30 2 4 | 26 195 | 78650 | -0.016303 |
|
||
| 4 1 1 1 | 11 30 2 4 | 27 195 | 78651 | 0.021066 |
|
||
| 4 1 1 1 | 14 30 2 4 | 30 195 | 78654 | -0.009191 |
|
||
| 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | -0.018211 |
|
||
| 4 1 1 1 | 9 30 4 4 | 57 195 | 78681 | -0.016303 |
|
||
| 4 1 1 1 | 10 30 4 4 | 58 195 | 78682 | 0.016072 |
|
||
| 4 1 1 1 | 1 46 1 5 | 1 266 | 88707 | 0.013778 |
|
||
| 4 1 1 1 | 2 46 1 5 | 2 266 | 88708 | 0.013288 |
|
||
| 4 1 1 1 | 4 46 1 5 | 4 266 | 88710 | -0.016043 |
|
||
| 4 1 1 1 | 5 46 1 5 | 5 266 | 88711 | -0.014997 |
|
||
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.033764 |
|
||
| 4 1 1 1 | 6 46 4 5 | 54 266 | 88760 | 0.013328 |
|
||
| 4 1 1 1 | 7 46 4 5 | 55 266 | 88761 | -0.027116 |
|
||
| 4 1 1 1 | 8 46 4 5 | 56 266 | 88762 | 0.009046 |
|
||
| 4 1 1 1 | 10 46 4 5 | 58 266 | 88764 | 0.009881 |
|
||
| 4 1 1 1 | 3 48 4 5 | 51 268 | 89041 | 0.012068 |
|
||
| 4 1 1 1 | 6 48 4 5 | 54 268 | 89044 | 0.011073 |
|
||
| 4 1 1 1 | 7 48 4 5 | 55 268 | 89045 | 0.009924 |
|
||
| 4 1 1 1 | 2 51 2 5 | 18 271 | 89434 | -0.011088 |
|
||
| 4 1 1 1 | 5 55 5 5 | 69 275 | 90053 | -0.009977 |
|
||
| 4 1 1 1 | 10 55 5 5 | 74 275 | 90058 | -0.009857 |
|
||
| 3 1 2 1 | 30 32 1 4 | 110 197 | 79018 | 0.011088 |
|
||
| 3 1 2 1 | 5 45 1 5 | 85 265 | 88649 | 0.015893 |
|
||
| 3 1 2 1 | 7 45 1 5 | 87 265 | 88651 | -0.014146 |
|
||
| 3 1 2 1 | 12 45 1 5 | 92 265 | 88656 | 0.011101 |
|
||
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.033764 |
|
||
| 3 1 2 1 | 5 46 1 5 | 85 266 | 88791 | 0.010978 |
|
||
| 3 1 2 1 | 6 46 1 5 | 86 266 | 88792 | -0.031568 |
|
||
| 3 1 2 1 | 7 46 1 5 | 87 266 | 88793 | 0.008650 |
|
||
| 3 1 2 1 | 9 46 1 5 | 89 266 | 88795 | 0.013638 |
|
||
| 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | 0.018211 |
|
||
| 3 1 2 1 | 27 48 1 5 | 107 268 | 89097 | 0.016303 |
|
||
| 3 1 2 1 | 28 48 1 5 | 108 268 | 89098 | -0.016072 |
|
||
| 2 1 3 1 | 7 44 1 3 | 118 154 | 72920 | 0.013778 |
|
||
| 2 1 3 1 | 8 44 1 3 | 119 154 | 72921 | 0.011073 |
|
||
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.033764 |
|
||
| 2 1 3 1 | 4 27 1 4 | 115 192 | 78313 | -0.010978 |
|
||
| 2 1 3 1 | 5 27 1 4 | 116 192 | 78314 | 0.031568 |
|
||
| 2 1 3 1 | 6 27 1 4 | 117 192 | 78315 | -0.008650 |
|
||
| 2 1 3 1 | 8 27 1 4 | 119 192 | 78317 | -0.013638 |
|
||
| 2 1 3 1 | 1 29 1 4 | 112 194 | 78594 | -0.012068 |
|
||
| 2 1 3 1 | 4 29 1 4 | 115 194 | 78597 | 0.011073 |
|
||
| 2 1 3 1 | 5 29 1 4 | 116 194 | 78598 | -0.009924 |
|
||
| 2 1 3 1 | 19 36 1 4 | 130 201 | 79606 | 0.009977 |
|
||
| 2 1 3 1 | 24 36 1 4 | 135 201 | 79611 | 0.009857 |
|
||
| 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | -0.024497 |
|
||
| 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | 0.013590 |
|
||
| 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | 0.020561 |
|
||
| 2 1 3 1 | 27 48 1 5 | 138 268 | 89128 | 0.016303 |
|
||
| 2 1 3 1 | 28 48 1 5 | 139 268 | 89129 | -0.021066 |
|
||
| 2 1 3 1 | 31 48 1 5 | 142 268 | 89132 | 0.009191 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9538
|
||
|
||
Printed all single excitations greater than 0.195587
|
||
|
||
Printed all double excitations greater than 0.008357
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1732 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.9317 %
|
||
|
||
Double Excitation Contribution : 8.0683 %
|
||
|
||
||T1||/||T2|| : 3.3755
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 112 | | 0.553106 |
|
||
| 2 3 | 2 1 | 113 | | 0.348829 |
|
||
| 3 2 | 1 1 | 81 | | 0.553106 |
|
||
| 3 2 | 2 1 | 82 | | 0.348829 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.095586 |
|
||
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.087715 |
|
||
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.087715 |
|
||
| 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.065823 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9403
|
||
|
||
Printed all single excitations greater than 0.191762
|
||
|
||
Printed all double excitations greater than 0.056809
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.630583
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.630583 17.159034
|
||
|
||
Converged root to diff. -0.000000 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -112.272633666991794
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1590 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6353 %
|
||
|
||
Double Excitation Contribution : 4.3647 %
|
||
|
||
||T1||/||T2|| : 4.6809
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 112 | | 0.558438 |
|
||
| 2 3 | 2 1 | 113 | | 0.360302 |
|
||
| 3 2 | 1 1 | 81 | | -0.558438 |
|
||
| 3 2 | 2 1 | 82 | | -0.360302 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 4 3 | 95 63 | 14107 | 0.008798 |
|
||
| 3 2 1 1 | 1 2 3 4 | 63 95 | 21307 | -0.008798 |
|
||
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.021751 |
|
||
| 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | -0.014523 |
|
||
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.021751 |
|
||
| 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | 0.014523 |
|
||
| 4 2 2 1 | 9 1 1 3 | 164 63 | 14176 | -0.011135 |
|
||
| 4 2 2 1 | 4 1 1 5 | 159 125 | 28183 | 0.020349 |
|
||
| 4 2 2 1 | 11 1 1 5 | 166 125 | 28190 | 0.010087 |
|
||
| 4 2 2 1 | 4 2 1 5 | 159 126 | 28409 | 0.017889 |
|
||
| 4 2 2 1 | 11 2 1 5 | 166 126 | 28416 | 0.010853 |
|
||
| 4 2 2 1 | 4 3 1 5 | 159 127 | 28635 | -0.011439 |
|
||
| 1 2 3 1 | 41 1 1 3 | 212 63 | 14224 | -0.011135 |
|
||
| 1 2 3 1 | 40 1 1 5 | 211 125 | 28235 | -0.020349 |
|
||
| 1 2 3 1 | 42 1 1 5 | 213 125 | 28237 | -0.010087 |
|
||
| 1 2 3 1 | 40 2 1 5 | 211 126 | 28461 | -0.017889 |
|
||
| 1 2 3 1 | 42 2 1 5 | 213 126 | 28463 | -0.010853 |
|
||
| 1 2 3 1 | 40 3 1 5 | 211 127 | 28687 | 0.011439 |
|
||
| 3 1 1 2 | 1 1 5 1 | 125 156 | 35155 | 0.020349 |
|
||
| 3 1 1 2 | 2 1 5 1 | 126 156 | 35156 | 0.017889 |
|
||
| 3 1 1 2 | 3 1 5 1 | 127 156 | 35157 | -0.011439 |
|
||
| 3 1 1 2 | 1 2 3 1 | 63 157 | 35319 | 0.011135 |
|
||
| 3 1 1 2 | 1 3 5 1 | 125 158 | 35607 | 0.010087 |
|
||
| 3 1 1 2 | 2 3 5 1 | 126 158 | 35608 | 0.010853 |
|
||
| 3 1 1 2 | 1 20 5 1 | 125 175 | 39449 | 0.020349 |
|
||
| 3 1 1 2 | 2 20 5 1 | 126 175 | 39450 | 0.017889 |
|
||
| 3 1 1 2 | 3 20 5 1 | 127 175 | 39451 | -0.011439 |
|
||
| 3 1 1 2 | 1 25 3 1 | 63 180 | 40517 | -0.011135 |
|
||
| 3 1 1 2 | 1 27 5 1 | 125 182 | 41031 | 0.010087 |
|
||
| 3 1 1 2 | 2 27 5 1 | 126 182 | 41032 | 0.010853 |
|
||
| 4 1 1 1 | 7 45 1 3 | 7 155 | 72951 | -0.013778 |
|
||
| 4 1 1 1 | 8 45 1 3 | 8 155 | 72952 | -0.011073 |
|
||
| 4 1 1 1 | 4 27 1 4 | 4 192 | 78202 | -0.015893 |
|
||
| 4 1 1 1 | 6 27 1 4 | 6 192 | 78204 | 0.014146 |
|
||
| 4 1 1 1 | 11 27 1 4 | 11 192 | 78209 | -0.011101 |
|
||
| 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | 0.024497 |
|
||
| 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | -0.013590 |
|
||
| 4 1 1 1 | 14 27 4 4 | 62 192 | 78260 | 0.013778 |
|
||
| 4 1 1 1 | 15 27 4 4 | 63 192 | 78261 | -0.013288 |
|
||
| 4 1 1 1 | 1 27 5 4 | 65 192 | 78263 | 0.016043 |
|
||
| 4 1 1 1 | 2 27 5 4 | 66 192 | 78264 | 0.014997 |
|
||
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.033764 |
|
||
| 4 1 1 1 | 4 28 1 4 | 4 193 | 78344 | -0.013328 |
|
||
| 4 1 1 1 | 5 28 1 4 | 5 193 | 78345 | 0.027116 |
|
||
| 4 1 1 1 | 6 28 1 4 | 6 193 | 78346 | -0.009046 |
|
||
| 4 1 1 1 | 8 28 1 4 | 8 193 | 78348 | -0.009881 |
|
||
| 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | -0.020561 |
|
||
| 4 1 1 1 | 10 30 2 4 | 26 195 | 78650 | -0.016303 |
|
||
| 4 1 1 1 | 11 30 2 4 | 27 195 | 78651 | 0.021066 |
|
||
| 4 1 1 1 | 14 30 2 4 | 30 195 | 78654 | -0.009191 |
|
||
| 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | -0.018211 |
|
||
| 4 1 1 1 | 9 30 4 4 | 57 195 | 78681 | -0.016303 |
|
||
| 4 1 1 1 | 10 30 4 4 | 58 195 | 78682 | 0.016072 |
|
||
| 4 1 1 1 | 1 46 1 5 | 1 266 | 88707 | 0.013778 |
|
||
| 4 1 1 1 | 2 46 1 5 | 2 266 | 88708 | 0.013288 |
|
||
| 4 1 1 1 | 4 46 1 5 | 4 266 | 88710 | -0.016043 |
|
||
| 4 1 1 1 | 5 46 1 5 | 5 266 | 88711 | -0.014997 |
|
||
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.033764 |
|
||
| 4 1 1 1 | 6 46 4 5 | 54 266 | 88760 | 0.013328 |
|
||
| 4 1 1 1 | 7 46 4 5 | 55 266 | 88761 | -0.027116 |
|
||
| 4 1 1 1 | 8 46 4 5 | 56 266 | 88762 | 0.009046 |
|
||
| 4 1 1 1 | 10 46 4 5 | 58 266 | 88764 | 0.009881 |
|
||
| 4 1 1 1 | 3 48 4 5 | 51 268 | 89041 | 0.012068 |
|
||
| 4 1 1 1 | 6 48 4 5 | 54 268 | 89044 | 0.011073 |
|
||
| 4 1 1 1 | 7 48 4 5 | 55 268 | 89045 | 0.009924 |
|
||
| 4 1 1 1 | 2 51 2 5 | 18 271 | 89434 | -0.011088 |
|
||
| 4 1 1 1 | 5 55 5 5 | 69 275 | 90053 | -0.009977 |
|
||
| 4 1 1 1 | 10 55 5 5 | 74 275 | 90058 | -0.009857 |
|
||
| 3 1 2 1 | 30 32 1 4 | 110 197 | 79018 | 0.011088 |
|
||
| 3 1 2 1 | 5 45 1 5 | 85 265 | 88649 | 0.015893 |
|
||
| 3 1 2 1 | 7 45 1 5 | 87 265 | 88651 | -0.014146 |
|
||
| 3 1 2 1 | 12 45 1 5 | 92 265 | 88656 | 0.011101 |
|
||
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.033764 |
|
||
| 3 1 2 1 | 5 46 1 5 | 85 266 | 88791 | 0.010978 |
|
||
| 3 1 2 1 | 6 46 1 5 | 86 266 | 88792 | -0.031568 |
|
||
| 3 1 2 1 | 7 46 1 5 | 87 266 | 88793 | 0.008650 |
|
||
| 3 1 2 1 | 9 46 1 5 | 89 266 | 88795 | 0.013638 |
|
||
| 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | 0.018211 |
|
||
| 3 1 2 1 | 27 48 1 5 | 107 268 | 89097 | 0.016303 |
|
||
| 3 1 2 1 | 28 48 1 5 | 108 268 | 89098 | -0.016072 |
|
||
| 2 1 3 1 | 7 44 1 3 | 118 154 | 72920 | 0.013778 |
|
||
| 2 1 3 1 | 8 44 1 3 | 119 154 | 72921 | 0.011073 |
|
||
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.033764 |
|
||
| 2 1 3 1 | 4 27 1 4 | 115 192 | 78313 | -0.010978 |
|
||
| 2 1 3 1 | 5 27 1 4 | 116 192 | 78314 | 0.031568 |
|
||
| 2 1 3 1 | 6 27 1 4 | 117 192 | 78315 | -0.008650 |
|
||
| 2 1 3 1 | 8 27 1 4 | 119 192 | 78317 | -0.013638 |
|
||
| 2 1 3 1 | 1 29 1 4 | 112 194 | 78594 | -0.012068 |
|
||
| 2 1 3 1 | 4 29 1 4 | 115 194 | 78597 | 0.011073 |
|
||
| 2 1 3 1 | 5 29 1 4 | 116 194 | 78598 | -0.009924 |
|
||
| 2 1 3 1 | 19 36 1 4 | 130 201 | 79606 | 0.009977 |
|
||
| 2 1 3 1 | 24 36 1 4 | 135 201 | 79611 | 0.009857 |
|
||
| 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | -0.024497 |
|
||
| 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | 0.013590 |
|
||
| 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | 0.020561 |
|
||
| 2 1 3 1 | 27 48 1 5 | 138 268 | 89128 | 0.016303 |
|
||
| 2 1 3 1 | 28 48 1 5 | 139 268 | 89129 | -0.021066 |
|
||
| 2 1 3 1 | 31 48 1 5 | 142 268 | 89132 | 0.009191 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9538
|
||
|
||
Printed all single excitations greater than 0.195587
|
||
|
||
Printed all double excitations greater than 0.008357
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 198002
|
||
Converging for 3 roots.
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.718802
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6026389073 16.3986388462
|
||
2 0.6225475790 16.9403813604
|
||
3 0.7156403045 19.4735632824
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -112.300577686985903
|
||
@@ 4 2 -112.280669015305051
|
||
@@ 4 3 -112.187576289757516
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3986 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8639 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2287 % / 0.9073 %
|
||
|
||
||T1||/||T2|| : 9.3285
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 112 | | 0.539919 |
|
||
| 2 3 | 2 1 | 113 | | 0.379096 |
|
||
| 3 2 | 1 1 | 81 | | 0.539919 |
|
||
| 3 2 | 2 1 | 82 | | 0.379096 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.007932 |
|
||
| 3 2 1 1 | 3 1 5 5 | 127 125 | (-) 28151 | -0.005603 |
|
||
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.007932 |
|
||
| 3 2 1 1 | 1 3 5 5 | 125 127 | (-) 28601 | 0.005603 |
|
||
| 4 2 2 1 | 9 1 1 3 | 164 63 | (-) 14176 | -0.004443 |
|
||
| 4 2 2 1 | 4 1 1 5 | 159 125 | (-) 28183 | -0.005684 |
|
||
| 4 2 2 1 | 2 2 1 5 | 157 126 | (-) 28407 | 0.005050 |
|
||
| 4 2 2 1 | 4 2 1 5 | 159 126 | (-) 28409 | -0.005539 |
|
||
| 1 2 3 1 | 41 1 1 3 | 212 63 | (-) 14224 | -0.005389 |
|
||
| 1 2 3 1 | 40 1 1 5 | 211 125 | (-) 28235 | -0.008176 |
|
||
| 1 2 3 1 | 42 1 1 5 | 213 125 | (-) 28237 | -0.004760 |
|
||
| 1 2 3 1 | 40 2 1 5 | 211 126 | (+) 28461 | -0.004272 |
|
||
| 1 2 3 1 | 40 2 1 5 | 211 126 | (-) 28461 | -0.007135 |
|
||
| 1 2 3 1 | 42 2 1 5 | 213 126 | (-) 28463 | -0.005196 |
|
||
| 1 2 3 1 | 40 3 1 5 | 211 127 | (-) 28687 | 0.004417 |
|
||
| 3 1 1 2 | 1 1 5 1 | 125 156 | (-) 35155 | 0.008176 |
|
||
| 3 1 1 2 | 2 1 5 1 | 126 156 | (+) 35156 | -0.004272 |
|
||
| 3 1 1 2 | 2 1 5 1 | 126 156 | (-) 35156 | 0.007135 |
|
||
| 3 1 1 2 | 3 1 5 1 | 127 156 | (-) 35157 | -0.004417 |
|
||
| 3 1 1 2 | 1 2 3 1 | 63 157 | (-) 35319 | 0.005389 |
|
||
| 3 1 1 2 | 1 3 5 1 | 125 158 | (-) 35607 | 0.004760 |
|
||
| 3 1 1 2 | 2 3 5 1 | 126 158 | (-) 35608 | 0.005196 |
|
||
| 3 1 1 2 | 2 18 5 1 | 126 173 | (-) 38998 | -0.005050 |
|
||
| 3 1 1 2 | 1 20 5 1 | 125 175 | (-) 39449 | -0.005684 |
|
||
| 3 1 1 2 | 2 20 5 1 | 126 175 | (-) 39450 | -0.005539 |
|
||
| 3 1 1 2 | 1 25 3 1 | 63 180 | (-) 40517 | -0.004443 |
|
||
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | -0.004929 |
|
||
| 4 1 1 1 | 8 45 1 3 | 8 155 | (-) 72952 | -0.005354 |
|
||
| 4 1 1 1 | 4 27 1 4 | 4 192 | (+) 78202 | 0.006890 |
|
||
| 4 1 1 1 | 4 27 1 4 | 4 192 | (-) 78202 | -0.007436 |
|
||
| 4 1 1 1 | 6 27 1 4 | 6 192 | (+) 78204 | -0.004843 |
|
||
| 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | 0.006585 |
|
||
| 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | -0.005189 |
|
||
| 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | -0.007972 |
|
||
| 4 1 1 1 | 12 27 4 4 | 60 192 | (-) 78258 | 0.010854 |
|
||
| 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | 0.006712 |
|
||
| 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | -0.006453 |
|
||
| 4 1 1 1 | 14 27 4 4 | 62 192 | (-) 78260 | 0.006720 |
|
||
| 4 1 1 1 | 15 27 4 4 | 63 192 | (+) 78261 | 0.006728 |
|
||
| 4 1 1 1 | 15 27 4 4 | 63 192 | (-) 78261 | -0.006457 |
|
||
| 4 1 1 1 | 1 27 5 4 | 65 192 | (+) 78263 | -0.005278 |
|
||
| 4 1 1 1 | 1 27 5 4 | 65 192 | (-) 78263 | 0.007174 |
|
||
| 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | -0.005439 |
|
||
| 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | 0.007030 |
|
||
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | -0.011952 |
|
||
| 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | -0.008693 |
|
||
| 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | 0.011438 |
|
||
| 4 1 1 1 | 6 28 1 4 | 6 193 | (+) 78346 | 0.005125 |
|
||
| 4 1 1 1 | 8 28 1 4 | 8 193 | (-) 78348 | -0.004561 |
|
||
| 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | -0.010135 |
|
||
| 4 1 1 1 | 10 30 2 4 | 26 195 | (-) 78650 | -0.006454 |
|
||
| 4 1 1 1 | 11 30 2 4 | 27 195 | (-) 78651 | 0.010190 |
|
||
| 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | -0.007775 |
|
||
| 4 1 1 1 | 9 30 4 4 | 57 195 | (-) 78681 | -0.007797 |
|
||
| 4 1 1 1 | 10 30 4 4 | 58 195 | (-) 78682 | 0.008287 |
|
||
| 4 1 1 1 | 7 32 2 4 | 23 197 | (-) 78931 | 0.004531 |
|
||
| 4 1 1 1 | 1 46 1 5 | 1 266 | (-) 88707 | -0.006720 |
|
||
| 4 1 1 1 | 2 46 1 5 | 2 266 | (+) 88708 | 0.006728 |
|
||
| 4 1 1 1 | 2 46 1 5 | 2 266 | (-) 88708 | -0.006457 |
|
||
| 4 1 1 1 | 4 46 1 5 | 4 266 | (+) 88710 | -0.005278 |
|
||
| 4 1 1 1 | 4 46 1 5 | 4 266 | (-) 88710 | 0.007174 |
|
||
| 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | -0.005439 |
|
||
| 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | 0.007030 |
|
||
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.011952 |
|
||
| 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | 0.011438 |
|
||
| 4 1 1 1 | 10 46 4 5 | 58 266 | (-) 88764 | -0.004561 |
|
||
| 4 1 1 1 | 3 48 4 5 | 51 268 | (+) 89041 | 0.004725 |
|
||
| 4 1 1 1 | 3 48 4 5 | 51 268 | (-) 89041 | -0.006476 |
|
||
| 4 1 1 1 | 6 48 4 5 | 54 268 | (-) 89044 | -0.005567 |
|
||
| 4 1 1 1 | 7 48 4 5 | 55 268 | (+) 89045 | 0.005197 |
|
||
| 4 1 1 1 | 7 48 4 5 | 55 268 | (-) 89045 | -0.005261 |
|
||
| 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | 0.008693 |
|
||
| 4 1 1 1 | 6 53 5 5 | 70 273 | (+) 89770 | -0.005125 |
|
||
| 4 1 1 1 | 5 55 5 5 | 69 275 | (-) 90053 | 0.005304 |
|
||
| 4 1 1 1 | 10 55 5 5 | 74 275 | (-) 90058 | 0.005115 |
|
||
| 3 1 2 1 | 5 45 1 5 | 85 265 | (+) 88649 | 0.006890 |
|
||
| 3 1 2 1 | 5 45 1 5 | 85 265 | (-) 88649 | -0.007436 |
|
||
| 3 1 2 1 | 7 45 1 5 | 87 265 | (+) 88651 | -0.004843 |
|
||
| 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | 0.006585 |
|
||
| 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | -0.005189 |
|
||
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.015942 |
|
||
| 3 1 2 1 | 5 46 1 5 | 85 266 | (-) 88791 | -0.005023 |
|
||
| 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | 0.015612 |
|
||
| 3 1 2 1 | 7 46 1 5 | 87 266 | (-) 88793 | -0.004762 |
|
||
| 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | -0.006481 |
|
||
| 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | -0.007775 |
|
||
| 3 1 2 1 | 27 48 1 5 | 107 268 | (-) 89097 | -0.007797 |
|
||
| 3 1 2 1 | 28 48 1 5 | 108 268 | (-) 89098 | 0.008287 |
|
||
| 3 1 2 1 | 24 50 1 5 | 104 270 | (-) 89378 | 0.004531 |
|
||
| 2 1 3 1 | 8 44 1 3 | 119 154 | (-) 72921 | -0.005354 |
|
||
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.015942 |
|
||
| 2 1 3 1 | 4 27 1 4 | 115 192 | (-) 78313 | -0.005023 |
|
||
| 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | 0.015612 |
|
||
| 2 1 3 1 | 6 27 1 4 | 117 192 | (-) 78315 | -0.004762 |
|
||
| 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | -0.006481 |
|
||
| 2 1 3 1 | 1 29 1 4 | 112 194 | (+) 78594 | 0.004725 |
|
||
| 2 1 3 1 | 1 29 1 4 | 112 194 | (-) 78594 | -0.006476 |
|
||
| 2 1 3 1 | 4 29 1 4 | 115 194 | (-) 78597 | 0.005567 |
|
||
| 2 1 3 1 | 5 29 1 4 | 116 194 | (+) 78598 | 0.005197 |
|
||
| 2 1 3 1 | 5 29 1 4 | 116 194 | (-) 78598 | -0.005261 |
|
||
| 2 1 3 1 | 19 36 1 4 | 130 201 | (-) 79606 | 0.005304 |
|
||
| 2 1 3 1 | 24 36 1 4 | 135 201 | (-) 79611 | 0.005115 |
|
||
| 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | -0.007972 |
|
||
| 2 1 3 1 | 30 45 1 5 | 141 265 | (-) 88705 | 0.010854 |
|
||
| 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | 0.006712 |
|
||
| 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | -0.006453 |
|
||
| 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | -0.010135 |
|
||
| 2 1 3 1 | 27 48 1 5 | 138 268 | (-) 89128 | -0.006454 |
|
||
| 2 1 3 1 | 28 48 1 5 | 139 268 | (-) 89129 | 0.010190 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9361
|
||
|
||
|
||
Printed all single excitations greater than 0.198861
|
||
|
||
|
||
Printed all double excitations greater than 0.004263
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9404 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6139 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2717 % / 2.1144 %
|
||
|
||
||T1||/||T2|| : 6.3961
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 112 | | -0.561084 |
|
||
| 2 3 | 2 1 | 113 | | -0.367188 |
|
||
| 3 2 | 1 1 | 81 | | 0.561084 |
|
||
| 3 2 | 2 1 | 82 | | 0.367188 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.049684 |
|
||
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.045632 |
|
||
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.045632 |
|
||
| 3 2 1 1 | 2 2 5 5 | 126 126 | (-) 28376 | 0.035357 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9525
|
||
|
||
|
||
Printed all single excitations greater than 0.197600
|
||
|
||
|
||
Printed all double excitations greater than 0.030894
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4736 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5550 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1779 % / 1.2671 %
|
||
|
||
||T1||/||T2|| : 8.2587
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 5 | 65 | | 0.978900 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.032067 |
|
||
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | 0.040991 |
|
||
| 4 1 1 1 | 5 44 5 3 | 69 154 | (-) 72871 | 0.029331 |
|
||
| 4 1 1 1 | 8 45 1 3 | 8 155 | (-) 72952 | 0.029311 |
|
||
| 2 1 3 1 | 8 44 1 3 | 119 154 | (-) 72921 | 0.029311 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9816
|
||
|
||
|
||
Printed all single excitations greater than 0.198550
|
||
|
||
|
||
Printed all double excitations greater than 0.024041
|
||
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= 0.715640
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.602637 16.398576
|
||
2 0.622547 16.940357
|
||
3 0.715641 19.473593
|
||
|
||
Converged root to diff. -0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -112.187575200324304
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3986 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8639 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2287 % / 0.9073 %
|
||
|
||
||T1||/||T2|| : 9.3285
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 112 | | 0.539919 |
|
||
| 2 3 | 2 1 | 113 | | 0.379096 |
|
||
| 3 2 | 1 1 | 81 | | 0.539919 |
|
||
| 3 2 | 2 1 | 82 | | 0.379096 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.007932 |
|
||
| 3 2 1 1 | 3 1 5 5 | 127 125 | (-) 28151 | -0.005603 |
|
||
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.007932 |
|
||
| 3 2 1 1 | 1 3 5 5 | 125 127 | (-) 28601 | 0.005603 |
|
||
| 4 2 2 1 | 9 1 1 3 | 164 63 | (-) 14176 | -0.004443 |
|
||
| 4 2 2 1 | 4 1 1 5 | 159 125 | (-) 28183 | -0.005684 |
|
||
| 4 2 2 1 | 2 2 1 5 | 157 126 | (-) 28407 | 0.005050 |
|
||
| 4 2 2 1 | 4 2 1 5 | 159 126 | (-) 28409 | -0.005539 |
|
||
| 1 2 3 1 | 41 1 1 3 | 212 63 | (-) 14224 | -0.005389 |
|
||
| 1 2 3 1 | 40 1 1 5 | 211 125 | (-) 28235 | -0.008177 |
|
||
| 1 2 3 1 | 42 1 1 5 | 213 125 | (-) 28237 | -0.004760 |
|
||
| 1 2 3 1 | 40 2 1 5 | 211 126 | (+) 28461 | -0.004272 |
|
||
| 1 2 3 1 | 40 2 1 5 | 211 126 | (-) 28461 | -0.007135 |
|
||
| 1 2 3 1 | 42 2 1 5 | 213 126 | (-) 28463 | -0.005196 |
|
||
| 1 2 3 1 | 40 3 1 5 | 211 127 | (-) 28687 | 0.004417 |
|
||
| 3 1 1 2 | 1 1 5 1 | 125 156 | (-) 35155 | 0.008177 |
|
||
| 3 1 1 2 | 2 1 5 1 | 126 156 | (+) 35156 | -0.004272 |
|
||
| 3 1 1 2 | 2 1 5 1 | 126 156 | (-) 35156 | 0.007135 |
|
||
| 3 1 1 2 | 3 1 5 1 | 127 156 | (-) 35157 | -0.004417 |
|
||
| 3 1 1 2 | 1 2 3 1 | 63 157 | (-) 35319 | 0.005389 |
|
||
| 3 1 1 2 | 1 3 5 1 | 125 158 | (-) 35607 | 0.004760 |
|
||
| 3 1 1 2 | 2 3 5 1 | 126 158 | (-) 35608 | 0.005196 |
|
||
| 3 1 1 2 | 2 18 5 1 | 126 173 | (-) 38998 | -0.005050 |
|
||
| 3 1 1 2 | 1 20 5 1 | 125 175 | (-) 39449 | -0.005684 |
|
||
| 3 1 1 2 | 2 20 5 1 | 126 175 | (-) 39450 | -0.005539 |
|
||
| 3 1 1 2 | 1 25 3 1 | 63 180 | (-) 40517 | -0.004443 |
|
||
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | -0.004929 |
|
||
| 4 1 1 1 | 8 45 1 3 | 8 155 | (-) 72952 | -0.005354 |
|
||
| 4 1 1 1 | 4 27 1 4 | 4 192 | (+) 78202 | 0.006890 |
|
||
| 4 1 1 1 | 4 27 1 4 | 4 192 | (-) 78202 | -0.007436 |
|
||
| 4 1 1 1 | 6 27 1 4 | 6 192 | (+) 78204 | -0.004843 |
|
||
| 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | 0.006585 |
|
||
| 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | -0.005189 |
|
||
| 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | -0.007972 |
|
||
| 4 1 1 1 | 12 27 4 4 | 60 192 | (-) 78258 | 0.010854 |
|
||
| 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | 0.006712 |
|
||
| 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | -0.006453 |
|
||
| 4 1 1 1 | 14 27 4 4 | 62 192 | (-) 78260 | 0.006720 |
|
||
| 4 1 1 1 | 15 27 4 4 | 63 192 | (+) 78261 | 0.006728 |
|
||
| 4 1 1 1 | 15 27 4 4 | 63 192 | (-) 78261 | -0.006457 |
|
||
| 4 1 1 1 | 1 27 5 4 | 65 192 | (+) 78263 | -0.005278 |
|
||
| 4 1 1 1 | 1 27 5 4 | 65 192 | (-) 78263 | 0.007174 |
|
||
| 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | -0.005439 |
|
||
| 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | 0.007030 |
|
||
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | -0.011952 |
|
||
| 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | -0.008693 |
|
||
| 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | 0.011438 |
|
||
| 4 1 1 1 | 6 28 1 4 | 6 193 | (+) 78346 | 0.005125 |
|
||
| 4 1 1 1 | 8 28 1 4 | 8 193 | (-) 78348 | -0.004561 |
|
||
| 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | -0.010135 |
|
||
| 4 1 1 1 | 10 30 2 4 | 26 195 | (-) 78650 | -0.006454 |
|
||
| 4 1 1 1 | 11 30 2 4 | 27 195 | (-) 78651 | 0.010190 |
|
||
| 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | -0.007775 |
|
||
| 4 1 1 1 | 9 30 4 4 | 57 195 | (-) 78681 | -0.007797 |
|
||
| 4 1 1 1 | 10 30 4 4 | 58 195 | (-) 78682 | 0.008287 |
|
||
| 4 1 1 1 | 7 32 2 4 | 23 197 | (-) 78931 | 0.004531 |
|
||
| 4 1 1 1 | 1 46 1 5 | 1 266 | (-) 88707 | -0.006720 |
|
||
| 4 1 1 1 | 2 46 1 5 | 2 266 | (+) 88708 | 0.006728 |
|
||
| 4 1 1 1 | 2 46 1 5 | 2 266 | (-) 88708 | -0.006457 |
|
||
| 4 1 1 1 | 4 46 1 5 | 4 266 | (+) 88710 | -0.005278 |
|
||
| 4 1 1 1 | 4 46 1 5 | 4 266 | (-) 88710 | 0.007174 |
|
||
| 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | -0.005439 |
|
||
| 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | 0.007030 |
|
||
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.011952 |
|
||
| 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | 0.011438 |
|
||
| 4 1 1 1 | 10 46 4 5 | 58 266 | (-) 88764 | -0.004561 |
|
||
| 4 1 1 1 | 3 48 4 5 | 51 268 | (+) 89041 | 0.004725 |
|
||
| 4 1 1 1 | 3 48 4 5 | 51 268 | (-) 89041 | -0.006476 |
|
||
| 4 1 1 1 | 6 48 4 5 | 54 268 | (-) 89044 | -0.005567 |
|
||
| 4 1 1 1 | 7 48 4 5 | 55 268 | (+) 89045 | 0.005197 |
|
||
| 4 1 1 1 | 7 48 4 5 | 55 268 | (-) 89045 | -0.005261 |
|
||
| 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | 0.008693 |
|
||
| 4 1 1 1 | 6 53 5 5 | 70 273 | (+) 89770 | -0.005125 |
|
||
| 4 1 1 1 | 5 55 5 5 | 69 275 | (-) 90053 | 0.005304 |
|
||
| 4 1 1 1 | 10 55 5 5 | 74 275 | (-) 90058 | 0.005115 |
|
||
| 3 1 2 1 | 5 45 1 5 | 85 265 | (+) 88649 | 0.006890 |
|
||
| 3 1 2 1 | 5 45 1 5 | 85 265 | (-) 88649 | -0.007436 |
|
||
| 3 1 2 1 | 7 45 1 5 | 87 265 | (+) 88651 | -0.004843 |
|
||
| 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | 0.006585 |
|
||
| 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | -0.005189 |
|
||
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.015942 |
|
||
| 3 1 2 1 | 5 46 1 5 | 85 266 | (-) 88791 | -0.005023 |
|
||
| 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | 0.015612 |
|
||
| 3 1 2 1 | 7 46 1 5 | 87 266 | (-) 88793 | -0.004762 |
|
||
| 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | -0.006481 |
|
||
| 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | -0.007775 |
|
||
| 3 1 2 1 | 27 48 1 5 | 107 268 | (-) 89097 | -0.007797 |
|
||
| 3 1 2 1 | 28 48 1 5 | 108 268 | (-) 89098 | 0.008287 |
|
||
| 3 1 2 1 | 24 50 1 5 | 104 270 | (-) 89378 | 0.004531 |
|
||
| 2 1 3 1 | 8 44 1 3 | 119 154 | (-) 72921 | -0.005354 |
|
||
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.015942 |
|
||
| 2 1 3 1 | 4 27 1 4 | 115 192 | (-) 78313 | -0.005023 |
|
||
| 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | 0.015612 |
|
||
| 2 1 3 1 | 6 27 1 4 | 117 192 | (-) 78315 | -0.004762 |
|
||
| 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | -0.006481 |
|
||
| 2 1 3 1 | 1 29 1 4 | 112 194 | (+) 78594 | 0.004725 |
|
||
| 2 1 3 1 | 1 29 1 4 | 112 194 | (-) 78594 | -0.006476 |
|
||
| 2 1 3 1 | 4 29 1 4 | 115 194 | (-) 78597 | 0.005567 |
|
||
| 2 1 3 1 | 5 29 1 4 | 116 194 | (+) 78598 | 0.005197 |
|
||
| 2 1 3 1 | 5 29 1 4 | 116 194 | (-) 78598 | -0.005261 |
|
||
| 2 1 3 1 | 19 36 1 4 | 130 201 | (-) 79606 | 0.005304 |
|
||
| 2 1 3 1 | 24 36 1 4 | 135 201 | (-) 79611 | 0.005115 |
|
||
| 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | -0.007972 |
|
||
| 2 1 3 1 | 30 45 1 5 | 141 265 | (-) 88705 | 0.010854 |
|
||
| 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | 0.006712 |
|
||
| 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | -0.006453 |
|
||
| 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | -0.010135 |
|
||
| 2 1 3 1 | 27 48 1 5 | 138 268 | (-) 89128 | -0.006454 |
|
||
| 2 1 3 1 | 28 48 1 5 | 139 268 | (-) 89129 | 0.010190 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9361
|
||
|
||
|
||
Printed all single excitations greater than 0.198861
|
||
|
||
|
||
Printed all double excitations greater than 0.004263
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9404 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6139 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2717 % / 2.1144 %
|
||
|
||
||T1||/||T2|| : 6.3961
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 112 | | -0.561084 |
|
||
| 2 3 | 2 1 | 113 | | -0.367188 |
|
||
| 3 2 | 1 1 | 81 | | 0.561084 |
|
||
| 3 2 | 2 1 | 82 | | 0.367188 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.049684 |
|
||
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.045632 |
|
||
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.045632 |
|
||
| 3 2 1 1 | 2 2 5 5 | 126 126 | (-) 28376 | 0.035357 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9525
|
||
|
||
|
||
Printed all single excitations greater than 0.197600
|
||
|
||
|
||
Printed all double excitations greater than 0.030894
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4736 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5550 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1779 % / 1.2671 %
|
||
|
||
||T1||/||T2|| : 8.2587
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 5 | 65 | | 0.978900 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.032067 |
|
||
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | 0.040991 |
|
||
| 4 1 1 1 | 5 44 5 3 | 69 154 | (-) 72871 | 0.029331 |
|
||
| 4 1 1 1 | 8 45 1 3 | 8 155 | (-) 72952 | 0.029311 |
|
||
| 2 1 3 1 | 8 44 1 3 | 119 154 | (-) 72921 | 0.029311 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9816
|
||
|
||
|
||
Printed all single excitations greater than 0.198550
|
||
|
||
|
||
Printed all double excitations greater than 0.024041
|
||
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= 0.622547
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.602690 16.400039
|
||
2 0.622740 16.945617
|
||
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= 0.622740
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.602690 16.400042
|
||
2 0.622740 16.945618
|
||
|
||
Converged root to diff. -0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -112.280476558617750
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4000 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8704 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2273 % / 0.9023 %
|
||
|
||
||T1||/||T2|| : 9.3555
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 112 | | 0.539955 |
|
||
| 2 3 | 2 1 | 113 | | 0.379112 |
|
||
| 3 2 | 1 1 | 81 | | 0.539955 |
|
||
| 3 2 | 2 1 | 82 | | 0.379112 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.007909 |
|
||
| 3 2 1 1 | 3 1 5 5 | 127 125 | (-) 28151 | -0.005575 |
|
||
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.007909 |
|
||
| 3 2 1 1 | 1 3 5 5 | 125 127 | (-) 28601 | 0.005575 |
|
||
| 4 2 2 1 | 9 1 1 3 | 164 63 | (-) 14176 | -0.004439 |
|
||
| 4 2 2 1 | 4 1 1 5 | 159 125 | (-) 28183 | -0.005670 |
|
||
| 4 2 2 1 | 2 2 1 5 | 157 126 | (-) 28407 | 0.005033 |
|
||
| 4 2 2 1 | 4 2 1 5 | 159 126 | (-) 28409 | -0.005526 |
|
||
| 1 2 3 1 | 41 1 1 3 | 212 63 | (-) 14224 | -0.005383 |
|
||
| 1 2 3 1 | 40 1 1 5 | 211 125 | (-) 28235 | -0.008147 |
|
||
| 1 2 3 1 | 42 1 1 5 | 213 125 | (-) 28237 | -0.004753 |
|
||
| 1 2 3 1 | 40 2 1 5 | 211 126 | (+) 28461 | -0.004261 |
|
||
| 1 2 3 1 | 40 2 1 5 | 211 126 | (-) 28461 | -0.007116 |
|
||
| 1 2 3 1 | 42 2 1 5 | 213 126 | (-) 28463 | -0.005190 |
|
||
| 1 2 3 1 | 40 3 1 5 | 211 127 | (-) 28687 | 0.004410 |
|
||
| 3 1 1 2 | 1 1 5 1 | 125 156 | (-) 35155 | 0.008147 |
|
||
| 3 1 1 2 | 2 1 5 1 | 126 156 | (+) 35156 | -0.004261 |
|
||
| 3 1 1 2 | 2 1 5 1 | 126 156 | (-) 35156 | 0.007116 |
|
||
| 3 1 1 2 | 3 1 5 1 | 127 156 | (-) 35157 | -0.004410 |
|
||
| 3 1 1 2 | 1 2 3 1 | 63 157 | (-) 35319 | 0.005383 |
|
||
| 3 1 1 2 | 1 3 5 1 | 125 158 | (-) 35607 | 0.004753 |
|
||
| 3 1 1 2 | 2 3 5 1 | 126 158 | (-) 35608 | 0.005190 |
|
||
| 3 1 1 2 | 2 18 5 1 | 126 173 | (-) 38998 | -0.005033 |
|
||
| 3 1 1 2 | 1 20 5 1 | 125 175 | (-) 39449 | -0.005670 |
|
||
| 3 1 1 2 | 2 20 5 1 | 126 175 | (-) 39450 | -0.005526 |
|
||
| 3 1 1 2 | 1 25 3 1 | 63 180 | (-) 40517 | -0.004439 |
|
||
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | -0.004916 |
|
||
| 4 1 1 1 | 8 45 1 3 | 8 155 | (-) 72952 | -0.005338 |
|
||
| 4 1 1 1 | 4 27 1 4 | 4 192 | (+) 78202 | 0.006825 |
|
||
| 4 1 1 1 | 4 27 1 4 | 4 192 | (-) 78202 | -0.007380 |
|
||
| 4 1 1 1 | 6 27 1 4 | 6 192 | (+) 78204 | -0.004804 |
|
||
| 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | 0.006543 |
|
||
| 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | -0.005177 |
|
||
| 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | -0.007897 |
|
||
| 4 1 1 1 | 12 27 4 4 | 60 192 | (-) 78258 | 0.010764 |
|
||
| 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | 0.006673 |
|
||
| 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | -0.006414 |
|
||
| 4 1 1 1 | 14 27 4 4 | 62 192 | (-) 78260 | 0.006695 |
|
||
| 4 1 1 1 | 15 27 4 4 | 63 192 | (+) 78261 | 0.006705 |
|
||
| 4 1 1 1 | 15 27 4 4 | 63 192 | (-) 78261 | -0.006433 |
|
||
| 4 1 1 1 | 1 27 5 4 | 65 192 | (+) 78263 | -0.005255 |
|
||
| 4 1 1 1 | 1 27 5 4 | 65 192 | (-) 78263 | 0.007146 |
|
||
| 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | -0.005426 |
|
||
| 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | 0.007015 |
|
||
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | -0.011868 |
|
||
| 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | -0.008656 |
|
||
| 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | 0.011397 |
|
||
| 4 1 1 1 | 6 28 1 4 | 6 193 | (+) 78346 | 0.005109 |
|
||
| 4 1 1 1 | 8 28 1 4 | 8 193 | (-) 78348 | -0.004558 |
|
||
| 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | -0.010089 |
|
||
| 4 1 1 1 | 10 30 2 4 | 26 195 | (-) 78650 | -0.006431 |
|
||
| 4 1 1 1 | 11 30 2 4 | 27 195 | (-) 78651 | 0.010166 |
|
||
| 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | -0.007735 |
|
||
| 4 1 1 1 | 9 30 4 4 | 57 195 | (-) 78681 | -0.007767 |
|
||
| 4 1 1 1 | 10 30 4 4 | 58 195 | (-) 78682 | 0.008265 |
|
||
| 4 1 1 1 | 7 32 2 4 | 23 197 | (-) 78931 | 0.004515 |
|
||
| 4 1 1 1 | 1 46 1 5 | 1 266 | (-) 88707 | -0.006695 |
|
||
| 4 1 1 1 | 2 46 1 5 | 2 266 | (+) 88708 | 0.006705 |
|
||
| 4 1 1 1 | 2 46 1 5 | 2 266 | (-) 88708 | -0.006433 |
|
||
| 4 1 1 1 | 4 46 1 5 | 4 266 | (+) 88710 | -0.005255 |
|
||
| 4 1 1 1 | 4 46 1 5 | 4 266 | (-) 88710 | 0.007146 |
|
||
| 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | -0.005426 |
|
||
| 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | 0.007015 |
|
||
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.011868 |
|
||
| 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | 0.011397 |
|
||
| 4 1 1 1 | 10 46 4 5 | 58 266 | (-) 88764 | -0.004558 |
|
||
| 4 1 1 1 | 3 48 4 5 | 51 268 | (+) 89041 | 0.004706 |
|
||
| 4 1 1 1 | 3 48 4 5 | 51 268 | (-) 89041 | -0.006449 |
|
||
| 4 1 1 1 | 6 48 4 5 | 54 268 | (-) 89044 | -0.005551 |
|
||
| 4 1 1 1 | 7 48 4 5 | 55 268 | (+) 89045 | 0.005184 |
|
||
| 4 1 1 1 | 7 48 4 5 | 55 268 | (-) 89045 | -0.005246 |
|
||
| 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | 0.008656 |
|
||
| 4 1 1 1 | 6 53 5 5 | 70 273 | (+) 89770 | -0.005109 |
|
||
| 4 1 1 1 | 5 55 5 5 | 69 275 | (-) 90053 | 0.005292 |
|
||
| 4 1 1 1 | 10 55 5 5 | 74 275 | (-) 90058 | 0.005108 |
|
||
| 3 1 2 1 | 5 45 1 5 | 85 265 | (+) 88649 | 0.006825 |
|
||
| 3 1 2 1 | 5 45 1 5 | 85 265 | (-) 88649 | -0.007380 |
|
||
| 3 1 2 1 | 7 45 1 5 | 87 265 | (+) 88651 | -0.004804 |
|
||
| 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | 0.006543 |
|
||
| 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | -0.005177 |
|
||
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.015846 |
|
||
| 3 1 2 1 | 5 46 1 5 | 85 266 | (-) 88791 | -0.005009 |
|
||
| 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | 0.015566 |
|
||
| 3 1 2 1 | 7 46 1 5 | 87 266 | (-) 88793 | -0.004757 |
|
||
| 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | -0.006476 |
|
||
| 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | -0.007735 |
|
||
| 3 1 2 1 | 27 48 1 5 | 107 268 | (-) 89097 | -0.007767 |
|
||
| 3 1 2 1 | 28 48 1 5 | 108 268 | (-) 89098 | 0.008265 |
|
||
| 3 1 2 1 | 24 50 1 5 | 104 270 | (-) 89378 | 0.004515 |
|
||
| 2 1 3 1 | 8 44 1 3 | 119 154 | (-) 72921 | -0.005338 |
|
||
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.015846 |
|
||
| 2 1 3 1 | 4 27 1 4 | 115 192 | (-) 78313 | -0.005009 |
|
||
| 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | 0.015566 |
|
||
| 2 1 3 1 | 6 27 1 4 | 117 192 | (-) 78315 | -0.004757 |
|
||
| 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | -0.006476 |
|
||
| 2 1 3 1 | 1 29 1 4 | 112 194 | (+) 78594 | 0.004706 |
|
||
| 2 1 3 1 | 1 29 1 4 | 112 194 | (-) 78594 | -0.006449 |
|
||
| 2 1 3 1 | 4 29 1 4 | 115 194 | (-) 78597 | 0.005551 |
|
||
| 2 1 3 1 | 5 29 1 4 | 116 194 | (+) 78598 | 0.005184 |
|
||
| 2 1 3 1 | 5 29 1 4 | 116 194 | (-) 78598 | -0.005246 |
|
||
| 2 1 3 1 | 19 36 1 4 | 130 201 | (-) 79606 | 0.005292 |
|
||
| 2 1 3 1 | 24 36 1 4 | 135 201 | (-) 79611 | 0.005108 |
|
||
| 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | -0.007897 |
|
||
| 2 1 3 1 | 30 45 1 5 | 141 265 | (-) 88705 | 0.010764 |
|
||
| 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | 0.006673 |
|
||
| 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | -0.006414 |
|
||
| 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | -0.010089 |
|
||
| 2 1 3 1 | 27 48 1 5 | 138 268 | (-) 89128 | -0.006431 |
|
||
| 2 1 3 1 | 28 48 1 5 | 139 268 | (-) 89129 | 0.010166 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9361
|
||
|
||
|
||
Printed all single excitations greater than 0.198867
|
||
|
||
|
||
Printed all double excitations greater than 0.004251
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9456 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6417 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2698 % / 2.0885 %
|
||
|
||
||T1||/||T2|| : 6.4346
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 112 | | -0.561165 |
|
||
| 2 3 | 2 1 | 113 | | -0.367272 |
|
||
| 3 2 | 1 1 | 81 | | 0.561165 |
|
||
| 3 2 | 2 1 | 82 | | 0.367272 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.049050 |
|
||
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.045203 |
|
||
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.045203 |
|
||
| 3 2 1 1 | 2 2 5 5 | 126 126 | (-) 28376 | 0.035098 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9525
|
||
|
||
|
||
Printed all single excitations greater than 0.197628
|
||
|
||
|
||
Printed all double excitations greater than 0.030713
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.602690
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.602705 16.400431
|
||
|
||
Converged root to diff. -0.000014 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -112.300511811240582
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4004 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8716 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2270 % / 0.9014 %
|
||
|
||
||T1||/||T2|| : 9.3606
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 112 | | 0.539958 |
|
||
| 2 3 | 2 1 | 113 | | 0.379123 |
|
||
| 3 2 | 1 1 | 81 | | 0.539958 |
|
||
| 3 2 | 2 1 | 82 | | 0.379123 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.007902 |
|
||
| 3 2 1 1 | 3 1 5 5 | 127 125 | (-) 28151 | -0.005570 |
|
||
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.007902 |
|
||
| 3 2 1 1 | 1 3 5 5 | 125 127 | (-) 28601 | 0.005570 |
|
||
| 4 2 2 1 | 9 1 1 3 | 164 63 | (-) 14176 | -0.004437 |
|
||
| 4 2 2 1 | 4 1 1 5 | 159 125 | (-) 28183 | -0.005667 |
|
||
| 4 2 2 1 | 2 2 1 5 | 157 126 | (-) 28407 | 0.005030 |
|
||
| 4 2 2 1 | 4 2 1 5 | 159 126 | (-) 28409 | -0.005524 |
|
||
| 1 2 3 1 | 41 1 1 3 | 212 63 | (-) 14224 | -0.005381 |
|
||
| 1 2 3 1 | 40 1 1 5 | 211 125 | (-) 28235 | -0.008141 |
|
||
| 1 2 3 1 | 42 1 1 5 | 213 125 | (-) 28237 | -0.004752 |
|
||
| 1 2 3 1 | 40 2 1 5 | 211 126 | (+) 28461 | -0.004260 |
|
||
| 1 2 3 1 | 40 2 1 5 | 211 126 | (-) 28461 | -0.007112 |
|
||
| 1 2 3 1 | 42 2 1 5 | 213 126 | (-) 28463 | -0.005189 |
|
||
| 1 2 3 1 | 40 3 1 5 | 211 127 | (-) 28687 | 0.004408 |
|
||
| 3 1 1 2 | 1 1 5 1 | 125 156 | (-) 35155 | 0.008141 |
|
||
| 3 1 1 2 | 2 1 5 1 | 126 156 | (+) 35156 | -0.004260 |
|
||
| 3 1 1 2 | 2 1 5 1 | 126 156 | (-) 35156 | 0.007112 |
|
||
| 3 1 1 2 | 3 1 5 1 | 127 156 | (-) 35157 | -0.004408 |
|
||
| 3 1 1 2 | 1 2 3 1 | 63 157 | (-) 35319 | 0.005381 |
|
||
| 3 1 1 2 | 1 3 5 1 | 125 158 | (-) 35607 | 0.004752 |
|
||
| 3 1 1 2 | 2 3 5 1 | 126 158 | (-) 35608 | 0.005189 |
|
||
| 3 1 1 2 | 2 18 5 1 | 126 173 | (-) 38998 | -0.005030 |
|
||
| 3 1 1 2 | 1 20 5 1 | 125 175 | (-) 39449 | -0.005667 |
|
||
| 3 1 1 2 | 2 20 5 1 | 126 175 | (-) 39450 | -0.005524 |
|
||
| 3 1 1 2 | 1 25 3 1 | 63 180 | (-) 40517 | -0.004437 |
|
||
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | -0.004915 |
|
||
| 4 1 1 1 | 8 45 1 3 | 8 155 | (-) 72952 | -0.005336 |
|
||
| 4 1 1 1 | 4 27 1 4 | 4 192 | (+) 78202 | 0.006816 |
|
||
| 4 1 1 1 | 4 27 1 4 | 4 192 | (-) 78202 | -0.007372 |
|
||
| 4 1 1 1 | 6 27 1 4 | 6 192 | (+) 78204 | -0.004798 |
|
||
| 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | 0.006536 |
|
||
| 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | -0.005174 |
|
||
| 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | -0.007886 |
|
||
| 4 1 1 1 | 12 27 4 4 | 60 192 | (-) 78258 | 0.010750 |
|
||
| 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | 0.006667 |
|
||
| 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | -0.006408 |
|
||
| 4 1 1 1 | 14 27 4 4 | 62 192 | (-) 78260 | 0.006690 |
|
||
| 4 1 1 1 | 15 27 4 4 | 63 192 | (+) 78261 | 0.006702 |
|
||
| 4 1 1 1 | 15 27 4 4 | 63 192 | (-) 78261 | -0.006429 |
|
||
| 4 1 1 1 | 1 27 5 4 | 65 192 | (+) 78263 | -0.005251 |
|
||
| 4 1 1 1 | 1 27 5 4 | 65 192 | (-) 78263 | 0.007141 |
|
||
| 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | -0.005423 |
|
||
| 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | 0.007012 |
|
||
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | -0.011854 |
|
||
| 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | -0.008648 |
|
||
| 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | 0.011389 |
|
||
| 4 1 1 1 | 6 28 1 4 | 6 193 | (+) 78346 | 0.005105 |
|
||
| 4 1 1 1 | 8 28 1 4 | 8 193 | (-) 78348 | -0.004556 |
|
||
| 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | -0.010082 |
|
||
| 4 1 1 1 | 10 30 2 4 | 26 195 | (-) 78650 | -0.006427 |
|
||
| 4 1 1 1 | 11 30 2 4 | 27 195 | (-) 78651 | 0.010162 |
|
||
| 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | -0.007729 |
|
||
| 4 1 1 1 | 9 30 4 4 | 57 195 | (-) 78681 | -0.007762 |
|
||
| 4 1 1 1 | 10 30 4 4 | 58 195 | (-) 78682 | 0.008262 |
|
||
| 4 1 1 1 | 7 32 2 4 | 23 197 | (-) 78931 | 0.004511 |
|
||
| 4 1 1 1 | 1 46 1 5 | 1 266 | (-) 88707 | -0.006690 |
|
||
| 4 1 1 1 | 2 46 1 5 | 2 266 | (+) 88708 | 0.006702 |
|
||
| 4 1 1 1 | 2 46 1 5 | 2 266 | (-) 88708 | -0.006429 |
|
||
| 4 1 1 1 | 4 46 1 5 | 4 266 | (+) 88710 | -0.005251 |
|
||
| 4 1 1 1 | 4 46 1 5 | 4 266 | (-) 88710 | 0.007141 |
|
||
| 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | -0.005423 |
|
||
| 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | 0.007012 |
|
||
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.011854 |
|
||
| 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | 0.011389 |
|
||
| 4 1 1 1 | 10 46 4 5 | 58 266 | (-) 88764 | -0.004556 |
|
||
| 4 1 1 1 | 3 48 4 5 | 51 268 | (+) 89041 | 0.004703 |
|
||
| 4 1 1 1 | 3 48 4 5 | 51 268 | (-) 89041 | -0.006443 |
|
||
| 4 1 1 1 | 6 48 4 5 | 54 268 | (-) 89044 | -0.005548 |
|
||
| 4 1 1 1 | 7 48 4 5 | 55 268 | (+) 89045 | 0.005182 |
|
||
| 4 1 1 1 | 7 48 4 5 | 55 268 | (-) 89045 | -0.005243 |
|
||
| 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | 0.008648 |
|
||
| 4 1 1 1 | 6 53 5 5 | 70 273 | (+) 89770 | -0.005105 |
|
||
| 4 1 1 1 | 5 55 5 5 | 69 275 | (-) 90053 | 0.005291 |
|
||
| 4 1 1 1 | 10 55 5 5 | 74 275 | (-) 90058 | 0.005107 |
|
||
| 3 1 2 1 | 5 45 1 5 | 85 265 | (+) 88649 | 0.006816 |
|
||
| 3 1 2 1 | 5 45 1 5 | 85 265 | (-) 88649 | -0.007372 |
|
||
| 3 1 2 1 | 7 45 1 5 | 87 265 | (+) 88651 | -0.004798 |
|
||
| 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | 0.006536 |
|
||
| 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | -0.005174 |
|
||
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.015831 |
|
||
| 3 1 2 1 | 5 46 1 5 | 85 266 | (-) 88791 | -0.005006 |
|
||
| 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | 0.015555 |
|
||
| 3 1 2 1 | 7 46 1 5 | 87 266 | (-) 88793 | -0.004755 |
|
||
| 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | -0.006473 |
|
||
| 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | -0.007729 |
|
||
| 3 1 2 1 | 27 48 1 5 | 107 268 | (-) 89097 | -0.007762 |
|
||
| 3 1 2 1 | 28 48 1 5 | 108 268 | (-) 89098 | 0.008262 |
|
||
| 3 1 2 1 | 24 50 1 5 | 104 270 | (-) 89378 | 0.004511 |
|
||
| 2 1 3 1 | 8 44 1 3 | 119 154 | (-) 72921 | -0.005336 |
|
||
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.015831 |
|
||
| 2 1 3 1 | 4 27 1 4 | 115 192 | (-) 78313 | -0.005006 |
|
||
| 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | 0.015555 |
|
||
| 2 1 3 1 | 6 27 1 4 | 117 192 | (-) 78315 | -0.004755 |
|
||
| 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | -0.006473 |
|
||
| 2 1 3 1 | 1 29 1 4 | 112 194 | (+) 78594 | 0.004703 |
|
||
| 2 1 3 1 | 1 29 1 4 | 112 194 | (-) 78594 | -0.006443 |
|
||
| 2 1 3 1 | 4 29 1 4 | 115 194 | (-) 78597 | 0.005548 |
|
||
| 2 1 3 1 | 5 29 1 4 | 116 194 | (+) 78598 | 0.005182 |
|
||
| 2 1 3 1 | 5 29 1 4 | 116 194 | (-) 78598 | -0.005243 |
|
||
| 2 1 3 1 | 19 36 1 4 | 130 201 | (-) 79606 | 0.005291 |
|
||
| 2 1 3 1 | 24 36 1 4 | 135 201 | (-) 79611 | 0.005107 |
|
||
| 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | -0.007886 |
|
||
| 2 1 3 1 | 30 45 1 5 | 141 265 | (-) 88705 | 0.010750 |
|
||
| 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | 0.006667 |
|
||
| 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | -0.006408 |
|
||
| 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | -0.010082 |
|
||
| 2 1 3 1 | 27 48 1 5 | 138 268 | (-) 89128 | -0.006427 |
|
||
| 2 1 3 1 | 28 48 1 5 | 139 268 | (-) 89129 | 0.010162 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9361
|
||
|
||
|
||
Printed all single excitations greater than 0.198868
|
||
|
||
|
||
Printed all double excitations greater than 0.004249
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -112.4560181234
|
||
Total MP2 energy: -112.8801834237
|
||
Total CC2 energy: -112.8827350957
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.4548742 | 12.37776 | 99833.346 | 96.39 |
|
||
| ^1A1 | 2 | 0.4983195 | 13.55996 | 109368.491 | 97.38 |
|
||
| ^1A1 | 3 | 0.6395612 | 17.40334 | 140367.449 | 96.05 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.4245841 | 11.55352 | 93185.446 | 99.26 |
|
||
| ^3A1 | 2 | 0.4615381 | 12.55909 | 101295.904 | 99.17 |
|
||
| ^3A1 | 3 | 0.5788651 | 15.75172 | 127046.197 | 99.26 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.4130889 | 11.24072 | 90662.542 | 96.49 |
|
||
| ^1B1 | 2 | 0.5296462 | 14.41241 | 116243.908 | 97.12 |
|
||
| ^1B1 | 3 | 0.6349381 | 17.27755 | 139352.812 | 95.17 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.3331616 | 9.06579 | 73120.514 | 99.44 |
|
||
| ^3B1 | 2 | 0.4986867 | 13.56996 | 109449.080 | 99.14 |
|
||
| ^3B1 | 3 | 0.5977043 | 16.26436 | 131180.936 | 98.56 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.4130889 | 11.24072 | 90662.542 | 96.49 |
|
||
| ^1B2 | 2 | 0.5296462 | 14.41241 | 116243.908 | 97.12 |
|
||
| ^1B2 | 3 | 0.6349381 | 17.27755 | 139352.812 | 95.17 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.3331616 | 9.06579 | 73120.514 | 99.44 |
|
||
| ^3B2 | 2 | 0.4986867 | 13.56996 | 109449.080 | 99.14 |
|
||
| ^3B2 | 3 | 0.5977043 | 16.26436 | 131180.936 | 98.56 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.6371656 | 17.33816 | 139841.682 | 97.17 |
|
||
| ^1A2 | 2 | 0.6444336 | 17.53593 | 141436.815 | 96.78 |
|
||
| ^1A2 | 3 | 0.7379731 | 20.08127 | 161966.365 | 96.53 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.6084213 | 16.55599 | 133533.034 | 99.21 |
|
||
| ^3A2 | 2 | 0.6368192 | 17.32873 | 139765.659 | 98.98 |
|
||
| ^3A2 | 3 | 0.7242384 | 19.70753 | 158951.959 | 99.26 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -112.4278608970
|
||
2 ^1A1 -112.3844155819
|
||
3 ^1A1 -112.2431739338
|
||
1 ^3A1 -112.4581509601
|
||
2 ^3A1 -112.4211969913
|
||
3 ^3A1 -112.3038700241
|
||
1 ^1B1 -112.4696461560
|
||
2 ^1B1 -112.3530888759
|
||
3 ^1B1 -112.2477969580
|
||
1 ^3B1 -112.5495735148
|
||
2 ^3B1 -112.3840483901
|
||
3 ^3B1 -112.2850307671
|
||
1 ^1B2 -112.4696461560
|
||
2 ^1B2 -112.3530888759
|
||
3 ^1B2 -112.2477969580
|
||
1 ^3B2 -112.5495735148
|
||
2 ^3B2 -112.3840483901
|
||
3 ^3B2 -112.2850307671
|
||
1 ^1A2 -112.2455695040
|
||
2 ^1A2 -112.2383015427
|
||
3 ^1A2 -112.1447620308
|
||
1 ^3A2 -112.2743138194
|
||
2 ^3A2 -112.2459158896
|
||
3 ^3A2 -112.1584966770
|
||
|
||
|
||
Total SCF energy: -112.4560181234
|
||
Total RSTAR energy: -112.8827350957
|
||
Total CCSD energy: -112.8901937747
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.4538914 | 12.35101 | 99617.648 | 95.11 |
|
||
| ^1A1 | 2 | 0.4951228 | 13.47298 | 108666.891 | 96.00 |
|
||
| ^1A1 | 3 | 0.6390461 | 17.38933 | 140254.414 | 94.80 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.4238877 | 11.53457 | 93032.592 | 99.03 |
|
||
| ^3A1 | 2 | 0.4607229 | 12.53691 | 101116.982 | 98.92 |
|
||
| ^3A1 | 3 | 0.5726503 | 15.58261 | 125682.206 | 99.14 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.4098099 | 11.15150 | 89942.881 | 94.95 |
|
||
| ^1B1 | 2 | 0.5286253 | 14.38463 | 116019.835 | 96.06 |
|
||
| ^1B1 | 3 | 0.6397725 | 17.40910 | 140413.841 | 94.56 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.3321088 | 9.03714 | 72889.462 | 99.22 |
|
||
| ^3B1 | 2 | 0.4962275 | 13.50304 | 108909.341 | 98.81 |
|
||
| ^3B1 | 3 | 0.6003757 | 16.33705 | 131767.235 | 98.54 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.4098099 | 11.15150 | 89942.881 | 94.95 |
|
||
| ^1B2 | 2 | 0.5286253 | 14.38463 | 116019.835 | 96.06 |
|
||
| ^1B2 | 3 | 0.6397725 | 17.40910 | 140413.841 | 94.56 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.3321088 | 9.03714 | 72889.462 | 99.22 |
|
||
| ^3B2 | 2 | 0.4962275 | 13.50304 | 108909.341 | 98.81 |
|
||
| ^3B2 | 3 | 0.6003757 | 16.33705 | 131767.235 | 98.54 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.6330071 | 17.22500 | 138928.999 | 96.43 |
|
||
| ^1A2 | 2 | 0.6352864 | 17.28702 | 139429.236 | 94.13 |
|
||
| ^1A2 | 3 | 0.7298717 | 19.86082 | 160188.325 | 93.14 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.6036626 | 16.42649 | 132488.620 | 99.07 |
|
||
| ^3A2 | 2 | 0.6269737 | 17.06082 | 137604.810 | 98.31 |
|
||
| ^3A2 | 3 | 0.7188020 | 19.55960 | 157758.793 | 98.81 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -112.4363023672
|
||
2 ^1A1 -112.3950709829
|
||
3 ^1A1 -112.2511476399
|
||
1 ^3A1 -112.4663060942
|
||
2 ^3A1 -112.4294709020
|
||
3 ^3A1 -112.3175435015
|
||
1 ^1B1 -112.4803838525
|
||
2 ^1B1 -112.3615685074
|
||
3 ^1B1 -112.2504212342
|
||
1 ^3B1 -112.5580849469
|
||
2 ^3B1 -112.3939663004
|
||
3 ^3B1 -112.2898180715
|
||
1 ^1B2 -112.4803838525
|
||
2 ^1B2 -112.3615685074
|
||
3 ^1B2 -112.2504212342
|
||
1 ^3B2 -112.5580849469
|
||
2 ^3B2 -112.3939663004
|
||
3 ^3B2 -112.2898180715
|
||
1 ^1A2 -112.2571866722
|
||
2 ^1A2 -112.2549074240
|
||
3 ^1A2 -112.1603220550
|
||
1 ^3A2 -112.2865311974
|
||
2 ^3A2 -112.2632201200
|
||
3 ^3A2 -112.1713918195
|
||
|
||
|
||
Total SCF energy: -112.4560181234
|
||
Total RSTAR energy: -112.8901937747
|
||
Total CC3 energy: -112.9032165943
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.4496255 | 12.23493 | 98681.394 | 93.97 |
|
||
| ^1A1 | 2 | 0.4916650 | 13.37888 | 107907.989 | 95.32 |
|
||
| ^1A1 | 3 | 0.6346600 | 17.26998 | 139291.758 | 93.54 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.4206613 | 11.44678 | 92324.493 | 98.80 |
|
||
| ^3A1 | 2 | 0.4580095 | 12.46307 | 100521.466 | 98.70 |
|
||
| ^3A1 | 3 | 0.5724271 | 15.57653 | 125633.218 | 98.95 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.4068162 | 11.07003 | 89285.826 | 93.94 |
|
||
| ^1B1 | 2 | 0.5256764 | 14.30438 | 115372.637 | 95.19 |
|
||
| ^1B1 | 3 | 0.6371932 | 17.33891 | 139847.743 | 92.61 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.3309186 | 9.00475 | 72628.248 | 99.07 |
|
||
| ^3B1 | 2 | 0.4933481 | 13.42468 | 108277.394 | 98.55 |
|
||
| ^3B1 | 3 | 0.5989422 | 16.29805 | 131452.612 | 98.05 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.4068162 | 11.07003 | 89285.826 | 93.94 |
|
||
| ^1B2 | 2 | 0.5256764 | 14.30438 | 115372.637 | 95.19 |
|
||
| ^1B2 | 3 | 0.6371932 | 17.33891 | 139847.743 | 92.61 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.3309186 | 9.00475 | 72628.248 | 99.07 |
|
||
| ^3B2 | 2 | 0.4933481 | 13.42468 | 108277.394 | 98.55 |
|
||
| ^3B2 | 3 | 0.5989422 | 16.29805 | 131452.612 | 98.05 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.6305829 | 17.15903 | 138396.954 | 95.64 |
|
||
| ^1A2 | 2 | 0.6311032 | 17.17319 | 138511.134 | 91.93 |
|
||
| ^1A2 | 3 | 0.7233376 | 19.68302 | 158754.260 | 89.61 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.6027048 | 16.40043 | 132278.409 | 98.87 |
|
||
| ^3A2 | 2 | 0.6227400 | 16.94562 | 136675.639 | 97.64 |
|
||
| ^3A2 | 3 | 0.7156414 | 19.47359 | 157065.130 | 98.56 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -112.4535910737
|
||
2 ^1A1 -112.4115516136
|
||
3 ^1A1 -112.2685566415
|
||
1 ^3A1 -112.4825552461
|
||
2 ^3A1 -112.4452070904
|
||
3 ^3A1 -112.3307895294
|
||
1 ^1B1 -112.4964004356
|
||
2 ^1B1 -112.3775401779
|
||
3 ^1B1 -112.2660233854
|
||
1 ^3B1 -112.5722979458
|
||
2 ^3B1 -112.4098684841
|
||
3 ^3B1 -112.3042744205
|
||
1 ^1B2 -112.4964004356
|
||
2 ^1B2 -112.3775401779
|
||
3 ^1B2 -112.2660233854
|
||
1 ^3B2 -112.5722979458
|
||
2 ^3B2 -112.4098684841
|
||
3 ^3B2 -112.3042744205
|
||
1 ^1A2 -112.2726336670
|
||
2 ^1A2 -112.2721134278
|
||
3 ^1A2 -112.1798789569
|
||
1 ^3A2 -112.3005118112
|
||
2 ^3A2 -112.2804765586
|
||
3 ^3A2 -112.1875752003
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 62592.561 15956.616
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 18:28:29 2020
|
||
Host name : nazare050.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 17 hours 23 minutes 19 seconds
|
||
Total wall time used in DALTON: 4 hours 25 minutes 59 seconds
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Date and time (Linux) : Wed Jan 22 18:28:29 2020
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Host name : nazare050.cluster
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