8044 lines
327 KiB
Plaintext
8044 lines
327 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
|
||
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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|
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The code (in whole or part) is provided under a licence and
|
||
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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|
||
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)
|
||
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)
|
||
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 Oct 9 17:20:23 2019
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Host name : nazare064.cluster
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* Work memory size : 6400000000 = 47.684 gigabytes.
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|
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* Directories for basis set searches:
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||
1) /home/CEISAM/jacquemin-d/TITOU/LIH/DZ
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2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
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||
|
||
|
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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
|
||
Processor | x86_64
|
||
64-bit integers | ON
|
||
MPI | OFF
|
||
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
|
||
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
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||
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
||
| ibraries_2018.3.222/linux/bin/intel64/icc
|
||
C compiler version | icc (ICC) 18.0.3 20180410
|
||
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
||
| ibraries_2018.3.222/linux/bin/intel64/icpc
|
||
C++ compiler version | icpc (ICC) 18.0.3 20180410
|
||
Static linking | ON
|
||
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
|
||
Git branch | master
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||
Configuration time | 2018-07-26 15:11:23.544354
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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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Content of the .mol file
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||
----------------------------
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||
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BASIS
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||
cc-pVDZ
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CO/Scan
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Dalton Run w/o symmetry
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AtomTypes=2 Charge=0 Cartesian
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||
Charge=3.0 Atoms=1
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||
Li 0.0000000 0.0000000000 0.000
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||
Charge=1.0 Atoms=1
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||
H 0.00000000 0.0000000000 2.600
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||
|
||
|
||
*******************************************************************
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||
*********** Output from DALTON general input processing ***********
|
||
*******************************************************************
|
||
|
||
--------------------------------------------------------------------------------
|
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Overall default print level: 0
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Print level for DALTON.STAT: 1
|
||
|
||
HERMIT 1- and 2-electron integral sections will be executed
|
||
"Old" integral transformation used (limited to max 255 basis functions)
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Wave function sections will be executed (SIRIUS module)
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||
--------------------------------------------------------------------------------
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|
||
|
||
****************************************************************************
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*************** Output of molecule and basis set information ***************
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||
****************************************************************************
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The two title cards from your ".mol" input:
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------------------------------------------------------------------------
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1: CO/Scan
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2: Dalton Run w/o symmetry
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------------------------------------------------------------------------
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Atomic type no. 1
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--------------------
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Nuclear charge: 3.00000
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Number of symmetry independent centers: 1
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Number of basis sets to read; 2
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Basis set file used for this atomic type with Z = 3 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
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|
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Atomic type no. 2
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--------------------
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Nuclear charge: 1.00000
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Number of symmetry independent centers: 1
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Number of basis sets to read; 2
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Basis set file used for this atomic type with Z = 1 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
|
||
|
||
|
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SYMADD: Requested addition of symmetry
|
||
--------------------------------------
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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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Symmetry class found: C(oo,v)
|
||
|
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Symmetry Independent Centres
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----------------------------
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3 : 0.00000000 0.00000000 -0.32657035 Isotope 1
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1 : 0.00000000 0.00000000 2.27342965 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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||
|
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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:
|
||
|
||
Reflection in the yz-plane
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||
Reflection in the xz-plane
|
||
|
||
* Group multiplication table
|
||
|
||
| 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
|
||
|
||
* Character table
|
||
|
||
| E C2z Oxz Oyz
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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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||
-----+--------------------
|
||
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
|
||
---------------
|
||
|
||
Li 7.016005
|
||
H 1.007825
|
||
|
||
Total mass: 8.023830 amu
|
||
Natural abundance: 92.486 %
|
||
|
||
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
||
|
||
|
||
Atoms and basis sets
|
||
--------------------
|
||
|
||
Number of atom types : 2
|
||
Total number of atoms: 2
|
||
|
||
Basis set used is "cc-pVDZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
Li 1 3.0000 27 15 [9s4p1d|3s2p1d]
|
||
H 1 1.0000 7 5 [4s1p|2s1p]
|
||
----------------------------------------------------------------------
|
||
total: 2 4.0000 34 20
|
||
----------------------------------------------------------------------
|
||
Cartesian basis used.
|
||
(Note that d, f, ... atomic GTOs are not all normalized.)
|
||
|
||
Threshold for neglecting AO integrals: 1.00D-12
|
||
|
||
|
||
Cartesian Coordinates (a.u.)
|
||
----------------------------
|
||
|
||
Total number of coordinates: 6
|
||
Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.3265703536
|
||
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 2.2734296464
|
||
|
||
|
||
Symmetry Coordinates
|
||
--------------------
|
||
|
||
Number of coordinates in each symmetry: 2 2 2 0
|
||
|
||
Symmetry A1 ( 1)
|
||
|
||
1 Li z 3
|
||
2 H z 6
|
||
|
||
Symmetry B1 ( 2)
|
||
|
||
3 Li x 1
|
||
4 H x 4
|
||
|
||
Symmetry B2 ( 3)
|
||
|
||
5 Li y 2
|
||
6 H y 5
|
||
|
||
|
||
Interatomic separations (in Angstrom):
|
||
--------------------------------------
|
||
|
||
Li H
|
||
------ ------
|
||
Li : 0.000000
|
||
H : 1.375861 0.000000
|
||
|
||
|
||
Max interatomic separation is 1.3759 Angstrom ( 2.6000 Bohr)
|
||
between atoms 2 and 1, "H " and "Li ".
|
||
|
||
Min HX interatomic separation is 1.3759 Angstrom ( 2.6000 Bohr)
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: H Li 1.375861
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 1.668178 0.000000 1.000000 0.000000
|
||
IC 1.668178 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 302952.78 MHz ( 10.105417 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 1.153846153846 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 11 4 4 1
|
||
|
||
|
||
Symmetry A1 ( 1)
|
||
|
||
1 Li s 1
|
||
2 Li s 2
|
||
3 Li s 3
|
||
4 Li pz 6
|
||
5 Li pz 9
|
||
6 Li dxx 10
|
||
7 Li dyy 13
|
||
8 Li dzz 15
|
||
9 H s 16
|
||
10 H s 17
|
||
11 H pz 20
|
||
|
||
|
||
Symmetry B1 ( 2)
|
||
|
||
12 Li px 4
|
||
13 Li px 7
|
||
14 Li dxz 12
|
||
15 H px 18
|
||
|
||
|
||
Symmetry B2 ( 3)
|
||
|
||
16 Li py 5
|
||
17 Li py 8
|
||
18 Li dyz 14
|
||
19 H py 19
|
||
|
||
|
||
Symmetry A2 ( 4)
|
||
|
||
20 Li dxy 11
|
||
|
||
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
|
||
|
||
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
|
||
|
||
|
||
.---------------------------------------.
|
||
| Starting in Integral Section (HERMIT) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
***************************************************************************************
|
||
****************** Output from **INTEGRALS input processing (HERMIT) ******************
|
||
***************************************************************************************
|
||
|
||
|
||
|
||
*************************************************************************
|
||
****************** Output from HERMIT input processing ******************
|
||
*************************************************************************
|
||
|
||
|
||
Default print level: 1
|
||
|
||
* Nuclear model: Point charge
|
||
|
||
Calculation of one- and two-electron Hamiltonian integrals.
|
||
|
||
The following one-electron property integrals are calculated as requested:
|
||
- overlap integrals
|
||
- dipole length integrals
|
||
- Geometrical derivatives of overlap integrals
|
||
- Geometrical derivatives of one-electron Hamiltonian integrals
|
||
|
||
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
|
||
|
||
************************************************************************
|
||
************************** Output from HERINT **************************
|
||
************************************************************************
|
||
|
||
|
||
|
||
Nuclear contribution to dipole moments
|
||
--------------------------------------
|
||
|
||
au Debye C m (/(10**-30)
|
||
|
||
z 1.29371859 3.28830444 10.96860295
|
||
|
||
|
||
|
||
Threshold for neglecting two-electron integrals: 1.00D-12
|
||
HERMIT - Number of two-electron integrals written: 5596 ( 25.3% )
|
||
HERMIT - Megabytes written: 0.069
|
||
|
||
Total CPU time used in HERMIT: 0.03 seconds
|
||
Total wall time used in HERMIT: 0.01 seconds
|
||
|
||
|
||
.----------------------------------.
|
||
| End of Integral Section (HERMIT) |
|
||
`----------------------------------'
|
||
|
||
|
||
|
||
.--------------------------------------------.
|
||
| Starting in Wave Function Section (SIRIUS) |
|
||
`--------------------------------------------'
|
||
|
||
NCCEXCI for singlet: 3 3 3 3
|
||
NCCEXCI for triplet: 3 3 3 3
|
||
|
||
*** Output from Huckel module :
|
||
|
||
Using EWMO model: T
|
||
Using EHT model: F
|
||
Number of Huckel orbitals each symmetry: 4 1 1 0
|
||
|
||
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
|
||
which normally is better than Extended Huckel Theory.
|
||
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 1
|
||
-2.490144 -0.580400 -0.166641 -0.066814
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 2
|
||
-0.130000
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 3
|
||
-0.130000
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 17:20:23 2019
|
||
Host name : nazare064.cluster
|
||
|
||
Title lines from ".mol" input file:
|
||
CO/Scan
|
||
Dalton Run w/o symmetry
|
||
|
||
Print level on unit LUPRI = 2 is 0
|
||
Print level on unit LUW4 = 2 is 5
|
||
|
||
@ (Integral direct) CC calculation.
|
||
|
||
@ This is a combination run starting with
|
||
@ a restricted, closed shell Hartree-Fock calculation
|
||
|
||
|
||
Initial molecular orbitals are obtained according to
|
||
".MOSTART EWMO " input option
|
||
|
||
Wave function specification
|
||
============================
|
||
|
||
For the specification of the Coupled Cluster: see later.
|
||
|
||
@ Wave function type --- CC ---
|
||
@ Number of closed shell electrons 4
|
||
@ Number of electrons in active shells 0
|
||
@ Total charge of the molecule 0
|
||
|
||
@ Spin multiplicity and 2 M_S 1 0
|
||
@ Total number of symmetries 4 (point group: C2v)
|
||
@ Reference state symmetry 1 (irrep name : A1 )
|
||
|
||
Orbital specifications
|
||
======================
|
||
@ Abelian symmetry species All | 1 2 3 4
|
||
@ | A1 B1 B2 A2
|
||
--- | --- --- --- ---
|
||
@ Total number of orbitals 20 | 11 4 4 1
|
||
@ Number of basis functions 20 | 11 4 4 1
|
||
|
||
** Automatic occupation of RHF orbitals **
|
||
|
||
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
||
-- Initial occupation of symmetries is :
|
||
@ Occupied SCF orbitals 2 | 2 0 0 0
|
||
|
||
Maximum number of Fock iterations 0
|
||
Maximum number of DIIS iterations 60
|
||
Maximum number of QC-SCF iterations 60
|
||
Threshold for SCF convergence 1.00D-06
|
||
|
||
|
||
Changes of defaults for CC:
|
||
---------------------------
|
||
|
||
|
||
-Iterative triple excitations included
|
||
-Excitation energies calculated
|
||
|
||
|
||
|
||
***********************************************
|
||
***** DIIS acceleration of SCF iterations *****
|
||
***********************************************
|
||
|
||
C1-DIIS algorithm; max error vectors = 8
|
||
|
||
Automatic occupation of symmetries with 4 electrons.
|
||
|
||
Iter Total energy Error norm Delta(E) SCF occupation
|
||
-----------------------------------------------------------------------------
|
||
|
||
Calculating AOSUPINT
|
||
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
||
Threshold for discarding integrals : 1.00D-12 )
|
||
@ 1 -7.94120916743 5.11D-01 -7.94D+00 2 0 0 0
|
||
Virial theorem: -V/T = 1.957720
|
||
@ MULPOP Li 0.61; H -0.61;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -7.97158053195 1.35D-01 -3.04D-02 2 0 0 0
|
||
Virial theorem: -V/T = 1.981839
|
||
@ MULPOP Li 0.20; H -0.20;
|
||
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -7.97427327939 2.24D-02 -2.69D-03 2 0 0 0
|
||
Virial theorem: -V/T = 1.987344
|
||
@ MULPOP Li 0.04; H -0.04;
|
||
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -7.97440825234 2.75D-03 -1.35D-04 2 0 0 0
|
||
Virial theorem: -V/T = 1.987865
|
||
@ MULPOP Li 0.01; H -0.01;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -7.97441095420 3.56D-04 -2.70D-06 2 0 0 0
|
||
Virial theorem: -V/T = 1.987858
|
||
@ MULPOP Li 0.01; H -0.01;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -7.97441101288 1.03D-04 -5.87D-08 2 0 0 0
|
||
Virial theorem: -V/T = 1.987864
|
||
@ MULPOP Li 0.01; H -0.01;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -7.97441101985 1.36D-05 -6.97D-09 2 0 0 0
|
||
Virial theorem: -V/T = 1.987866
|
||
@ MULPOP Li 0.01; H -0.01;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -7.97441101996 1.73D-06 -1.06D-10 2 0 0 0
|
||
Virial theorem: -V/T = 1.987867
|
||
@ MULPOP Li 0.01; H -0.01;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -7.97441101996 1.76D-07 -1.10D-12 2 0 0 0
|
||
|
||
@ *** DIIS converged in 9 iterations !
|
||
@ Converged SCF energy, gradient: -7.974411019958 1.76D-07
|
||
- total time used in SIRFCK : 0.00 seconds
|
||
|
||
|
||
*** SCF orbital energy analysis ***
|
||
|
||
Number of electrons : 4
|
||
Orbital occupations : 2 0 0 0
|
||
|
||
Sym Hartree-Fock orbital energies
|
||
|
||
1 A1 -2.43633381 -0.31192483 0.00524279 0.09835566 0.15148915
|
||
0.30819210 0.37190754 0.71423482 0.77721100 0.95341012
|
||
2.04914037
|
||
|
||
2 B1 0.04447517 0.18267770 0.36589474 1.81112984
|
||
|
||
3 B2 0.04447517 0.18267770 0.36589474 1.81112984
|
||
|
||
4 A2 0.37190754
|
||
|
||
E(LUMO) : 0.00524279 au (symmetry 1)
|
||
- E(HOMO) : -0.31192483 au (symmetry 1)
|
||
------------------------------------------
|
||
gap : 0.31716762 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.019 0.005
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep A1 in C2v )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -7.974411019958
|
||
@ Nuclear repulsion: 1.153846153846
|
||
@ Electronic energy: -9.128257173804
|
||
|
||
@ Final gradient norm: 0.000000175792
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 17:20:23 2019
|
||
Host name : nazare064.cluster
|
||
|
||
|
||
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
||
|
||
File label for MO orbitals: 9Oct19 FOCKDIIS
|
||
|
||
(Only coefficients > 0.0100 are printed.)
|
||
|
||
Molecular orbitals for symmetry species 1 (A1 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 Li :s 0.9953 -0.0259 -0.1107 0.0119 0.2960 0.2224 -0.0000
|
||
2 Li :s -0.0070 0.3674 -0.0512 0.0064 1.0645 0.6474 -0.0000
|
||
3 Li :s -0.0029 0.0853 0.8481 -0.7648 -1.5523 -0.4171 -0.0000
|
||
4 Li :pz -0.0179 0.3359 -0.1620 0.3388 -0.9128 0.5708 -0.0000
|
||
5 Li :pz 0.0034 -0.0145 -0.5007 -1.0759 0.3699 -0.2358 0.0000
|
||
6 Li :dxx 0.0003 -0.0239 -0.0143 0.0182 0.0988 0.2658 -0.5000
|
||
7 Li :dyy 0.0003 -0.0239 -0.0143 0.0182 0.0988 0.2658 0.5000
|
||
8 Li :dzz -0.0049 0.0334 0.0321 -0.0018 0.0718 -0.4147 0.0000
|
||
9 H :s 0.0107 0.7091 -0.1175 0.1605 -0.0246 -0.1687 0.0000
|
||
10 H :s 0.0136 -0.1952 -0.0885 0.4191 0.4595 -0.1812 0.0000
|
||
11 H :pz -0.0011 -0.0179 0.0053 -0.0074 -0.0309 -0.0003 0.0000
|
||
|
||
Orbital 8 9 10 11
|
||
1 Li :s -0.9600 -1.6087 -0.5727 -1.5145
|
||
2 Li :s -3.7855 -3.4528 -2.1664 -3.8549
|
||
3 Li :s -0.4449 0.3602 0.1766 0.1354
|
||
4 Li :pz -0.1490 -3.1822 -0.9116 -2.0673
|
||
5 Li :pz -0.0988 0.1199 0.3425 0.2188
|
||
6 Li :dxx 0.9975 0.4091 0.6098 0.6645
|
||
7 Li :dyy 0.9975 0.4091 0.6098 0.6645
|
||
8 Li :dzz 0.9980 -1.0365 0.0156 -0.0482
|
||
9 H :s -0.6836 -0.1462 2.3937 0.0009
|
||
10 H :s 1.1565 5.1734 -1.4238 3.0104
|
||
11 H :pz 0.0075 0.0418 -0.0459 -1.2249
|
||
|
||
Molecular orbitals for symmetry species 2 (B1 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4
|
||
1 Li :px 0.0664 -1.2711 0.1456 -0.2619
|
||
2 Li :px 0.9551 0.8556 -0.0479 0.0890
|
||
3 Li :dxz -0.0515 0.1115 0.9969 -0.3313
|
||
4 H :px 0.0091 -0.0094 -0.0127 1.0777
|
||
|
||
Molecular orbitals for symmetry species 3 (B2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4
|
||
1 Li :py 0.0664 -1.2711 0.1456 -0.2619
|
||
2 Li :py 0.9551 0.8556 -0.0479 0.0890
|
||
3 Li :dyz -0.0515 0.1115 0.9969 -0.3313
|
||
4 H :py 0.0091 -0.0094 -0.0127 1.0777
|
||
|
||
Molecular orbitals for symmetry species 4 (A2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1
|
||
1 Li :dxy 1.0000
|
||
|
||
Total CPU time used in SIRIUS : 0.04 seconds
|
||
Total wall time used in SIRIUS : 0.01 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 17:20:23 2019
|
||
Host name : nazare064.cluster
|
||
|
||
NOTE: 1 informational messages have been issued.
|
||
Check output, result, and error files for "INFO".
|
||
|
||
|
||
.---------------------------------------.
|
||
| End of Wave Function Section (SIRIUS) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
.------------------------------------------.
|
||
| Starting in Coupled Cluster Section (CC) |
|
||
`------------------------------------------'
|
||
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* START OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 18
|
||
Number of t2 amplitudes : 246
|
||
Total number of amplitudes in ccsd : 264
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -7.9993687107120870
|
||
Iter. 1: Coupled cluster CC2 energy : -7.9993671261409744
|
||
Iter. 2: Coupled cluster CC2 energy : -7.9994712639769832
|
||
Iter. 3: Coupled cluster CC2 energy : -7.9994801005370402
|
||
Iter. 4: Coupled cluster CC2 energy : -7.9994776317296301
|
||
Iter. 5: Coupled cluster CC2 energy : -7.9994778984303982
|
||
Iter. 6: Coupled cluster CC2 energy : -7.9994779275294068
|
||
Iter. 7: Coupled cluster CC2 energy : -7.9994779203360737
|
||
|
||
CC2 energy converged to within 0.10D-07 is -7.999477920336
|
||
Final 2-norm of the CC vector function: 1.40647662D-06
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -7.9744110200
|
||
|
||
Total MP2 energy: -7.9993687107
|
||
|
||
Total CC2 energy: -7.9994779203
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 264
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 10
|
||
Start vector guessed from diagonal
|
||
... selected element no. 11
|
||
Start vector guessed from diagonal
|
||
... selected element no. 12
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1467856622 3.9942410501
|
||
2 0.2535690601 6.8999651193
|
||
3 0.2879202782 7.8347093131
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.852692258156941
|
||
@@ 1 2 -7.745908860193354
|
||
@@ 1 3 -7.711557642093149
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9942 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2745 %
|
||
|
||
Double Excitation Contribution : 3.7255 %
|
||
|
||
||T1||/||T2|| : 5.0835
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | 0.934669 |
|
||
| 1 1 | 3 2 | 12 | | 0.264789 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.090488 |
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.117476 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | -0.078718 |
|
||
| 1 1 1 1 | 8 1 2 2 | 17 10 | 146 | 0.062601 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9878
|
||
|
||
Printed all single excitations greater than 0.196239
|
||
|
||
Printed all double excitations greater than 0.038603
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9000 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2466 %
|
||
|
||
Double Excitation Contribution : 2.7534 %
|
||
|
||
||T1||/||T2|| : 5.9429
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 11 | | 0.969811 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.050598 |
|
||
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.117755 |
|
||
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | 0.033483 |
|
||
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | -0.052832 |
|
||
| 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | -0.035247 |
|
||
| 1 1 1 1 | 8 2 2 2 | 17 11 | 147 | 0.056644 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9825
|
||
|
||
Printed all single excitations greater than 0.197227
|
||
|
||
Printed all double excitations greater than 0.033187
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8347 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9762 %
|
||
|
||
Double Excitation Contribution : 4.0238 %
|
||
|
||
||T1||/||T2|| : 4.8839
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | -0.278068 |
|
||
| 1 1 | 3 2 | 12 | | 0.928912 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | -0.099012 |
|
||
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | 0.112596 |
|
||
| 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | -0.082184 |
|
||
| 1 1 1 1 | 8 3 2 2 | 17 12 | 148 | 0.068982 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9870
|
||
|
||
Printed all single excitations greater than 0.195935
|
||
|
||
Printed all double excitations greater than 0.040119
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 510
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 10
|
||
Start vector guessed from diagonal
|
||
... selected element no. 11
|
||
Start vector guessed from diagonal
|
||
... selected element no. 12
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1276026206 3.4722439365
|
||
2 0.2218383562 6.0365287421
|
||
3 0.2881790898 7.8417519334
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.871875299694070
|
||
@@ 1 2 -7.777639564173096
|
||
@@ 1 3 -7.711298830550656
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.4722 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4998 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0019 % / 0.4983 %
|
||
|
||
||T1||/||T2|| : 14.1035
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | 0.894247 |
|
||
| 1 1 | 2 2 | 11 | | -0.334703 |
|
||
| 1 1 | 3 2 | 12 | | 0.223456 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.039771 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | -0.036905 |
|
||
| 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | 0.032563 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9827
|
||
|
||
|
||
Printed all single excitations greater than 0.199499
|
||
|
||
|
||
Printed all double excitations greater than 0.014145
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0365 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3990 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0011 % / 0.6000 %
|
||
|
||
||T1||/||T2|| : 12.8600
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | 0.305136 |
|
||
| 1 1 | 2 2 | 11 | | 0.907567 |
|
||
| 1 1 | 3 2 | 12 | | 0.221469 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.054926 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | -0.018037 |
|
||
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | -0.024850 |
|
||
| 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | -0.021102 |
|
||
| 1 1 1 1 | 8 2 2 2 | 17 11 | (-) 147 | 0.031763 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9855
|
||
|
||
|
||
Printed all single excitations greater than 0.199398
|
||
|
||
|
||
Printed all double excitations greater than 0.015505
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8418 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0555 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0018 % / 0.9427 %
|
||
|
||
||T1||/||T2|| : 10.2409
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | -0.287767 |
|
||
| 1 1 | 3 2 | 12 | | 0.941477 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.036048 |
|
||
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.038643 |
|
||
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | -0.053566 |
|
||
| 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | -0.041346 |
|
||
| 1 1 1 1 | 8 3 2 2 | 17 12 | (-) 148 | 0.033872 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9888
|
||
|
||
|
||
Printed all single excitations greater than 0.199053
|
||
|
||
|
||
Printed all double excitations greater than 0.019437
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 168
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 5
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
Start vector guessed from diagonal
|
||
... selected element no. 90
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1843906664 5.0175252681
|
||
2 0.2895807022 7.8798917462
|
||
3 0.4555018853 12.3948368094
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.815087253936737
|
||
@@ 2 2 -7.709897218177908
|
||
@@ 2 3 -7.543976035030111
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.0175 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5647 %
|
||
|
||
Double Excitation Contribution : 4.4353 %
|
||
|
||
||T1||/||T2|| : 4.6418
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 5 | | 0.908355 |
|
||
| 2 1 | 2 2 | 6 | | -0.357641 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.095203 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.120431 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.085395 |
|
||
| 2 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.066247 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.046989 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9952
|
||
|
||
Printed all single excitations greater than 0.195514
|
||
|
||
Printed all double excitations greater than 0.042120
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8799 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1135 %
|
||
|
||
Double Excitation Contribution : 3.8865 %
|
||
|
||
||T1||/||T2|| : 4.9729
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 5 | | 0.358871 |
|
||
| 2 1 | 2 2 | 6 | | 0.911335 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.068908 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.081295 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.090623 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.092639 |
|
||
| 2 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.069585 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9961
|
||
|
||
Printed all single excitations greater than 0.196075
|
||
|
||
Printed all double excitations greater than 0.039429
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3948 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9391 %
|
||
|
||
Double Excitation Contribution : 3.0609 %
|
||
|
||
||T1||/||T2|| : 5.6277
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 3 2 | 7 | | -0.982825 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.045504 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.042090 |
|
||
| 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.058241 |
|
||
| 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.083977 |
|
||
| 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.074889 |
|
||
| 2 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.038353 |
|
||
| 2 1 1 1 | 1 7 2 2 | 5 16 | 125 | -0.075978 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9965
|
||
|
||
Printed all single excitations greater than 0.196915
|
||
|
||
Printed all double excitations greater than 0.034991
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 328
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 5
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
Start vector guessed from diagonal
|
||
... selected element no.250
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1646453066 4.4802266955
|
||
2 0.2770433309 7.5387325211
|
||
3 0.4088609255 11.1256717332
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.834832613762795
|
||
@@ 2 2 -7.722434589391774
|
||
@@ 2 3 -7.590616994800718
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.4802 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4440 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0014 % / 0.5547 %
|
||
|
||
||T1||/||T2|| : 13.3734
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 5 | | 0.851589 |
|
||
| 2 1 | 2 2 | 6 | | -0.480652 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.029158 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.043925 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.029361 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.014964 |
|
||
| 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.029192 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9803
|
||
|
||
|
||
Printed all single excitations greater than 0.199443
|
||
|
||
|
||
Printed all double excitations greater than 0.014913
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5387 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1785 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0013 % / 0.8202 %
|
||
|
||
||T1||/||T2|| : 10.9880
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 5 | | 0.504665 |
|
||
| 2 1 | 2 2 | 6 | | 0.837882 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.027545 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.039960 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.024544 |
|
||
| 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.020576 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.030846 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.042067 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.028591 |
|
||
| 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.027058 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9820
|
||
|
||
|
||
Printed all single excitations greater than 0.199177
|
||
|
||
|
||
Printed all double excitations greater than 0.018127
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1257 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3957 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0013 % / 0.6030 %
|
||
|
||
||T1||/||T2|| : 12.8245
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 2 | 6 | | -0.251519 |
|
||
| 2 1 | 3 2 | 7 | | -0.960846 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.020840 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.018885 |
|
||
| 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | -0.033972 |
|
||
| 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | 0.039326 |
|
||
| 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | -0.030952 |
|
||
| 2 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | 0.025492 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9958
|
||
|
||
|
||
Printed all single excitations greater than 0.199395
|
||
|
||
|
||
Printed all double excitations greater than 0.015548
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 168
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 5
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
Start vector guessed from diagonal
|
||
... selected element no. 90
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1843906664 5.0175252681
|
||
2 0.2895807022 7.8798917462
|
||
3 0.4555018853 12.3948368094
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.815087253936736
|
||
@@ 3 2 -7.709897218177907
|
||
@@ 3 3 -7.543976035030113
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.0175 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5647 %
|
||
|
||
Double Excitation Contribution : 4.4353 %
|
||
|
||
||T1||/||T2|| : 4.6418
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 5 | | 0.908355 |
|
||
| 3 1 | 2 2 | 6 | | -0.357641 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.095203 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.120431 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.085395 |
|
||
| 3 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.066247 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.046989 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9952
|
||
|
||
Printed all single excitations greater than 0.195514
|
||
|
||
Printed all double excitations greater than 0.042120
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8799 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1135 %
|
||
|
||
Double Excitation Contribution : 3.8865 %
|
||
|
||
||T1||/||T2|| : 4.9729
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 5 | | 0.358871 |
|
||
| 3 1 | 2 2 | 6 | | 0.911335 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.068908 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.081295 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.090623 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.092639 |
|
||
| 3 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.069585 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9961
|
||
|
||
Printed all single excitations greater than 0.196075
|
||
|
||
Printed all double excitations greater than 0.039429
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3948 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9391 %
|
||
|
||
Double Excitation Contribution : 3.0609 %
|
||
|
||
||T1||/||T2|| : 5.6277
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 3 2 | 7 | | -0.982825 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.045504 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.042090 |
|
||
| 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.058241 |
|
||
| 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.083977 |
|
||
| 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.074889 |
|
||
| 3 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.038353 |
|
||
| 3 1 1 1 | 1 7 2 2 | 5 16 | 125 | -0.075978 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9965
|
||
|
||
Printed all single excitations greater than 0.196915
|
||
|
||
Printed all double excitations greater than 0.034991
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 328
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 5
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
Start vector guessed from diagonal
|
||
... selected element no.250
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1646453066 4.4802266955
|
||
2 0.2770433309 7.5387325211
|
||
3 0.4088609255 11.1256717332
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.834832613762793
|
||
@@ 3 2 -7.722434589391776
|
||
@@ 3 3 -7.590616994800717
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.4802 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4440 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0014 % / 0.5547 %
|
||
|
||
||T1||/||T2|| : 13.3734
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 5 | | 0.851589 |
|
||
| 3 1 | 2 2 | 6 | | -0.480652 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.029158 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.043925 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.029361 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.014964 |
|
||
| 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.029192 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9803
|
||
|
||
|
||
Printed all single excitations greater than 0.199443
|
||
|
||
|
||
Printed all double excitations greater than 0.014913
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5387 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1785 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0013 % / 0.8202 %
|
||
|
||
||T1||/||T2|| : 10.9880
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 5 | | 0.504665 |
|
||
| 3 1 | 2 2 | 6 | | 0.837882 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.027545 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.039960 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.024544 |
|
||
| 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.020576 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.030846 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.042067 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.028591 |
|
||
| 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.027058 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9820
|
||
|
||
|
||
Printed all single excitations greater than 0.199177
|
||
|
||
|
||
Printed all double excitations greater than 0.018127
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1257 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3957 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0013 % / 0.6030 %
|
||
|
||
||T1||/||T2|| : 12.8245
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 2 | 6 | | -0.251519 |
|
||
| 3 1 | 3 2 | 7 | | -0.960846 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.020840 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.018885 |
|
||
| 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | -0.033972 |
|
||
| 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | 0.039326 |
|
||
| 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | -0.030952 |
|
||
| 3 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | 0.025492 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9958
|
||
|
||
|
||
Printed all single excitations greater than 0.199395
|
||
|
||
|
||
Printed all double excitations greater than 0.015548
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 102
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 2
|
||
Start vector guessed from diagonal
|
||
... selected element no. 39
|
||
Start vector guessed from diagonal
|
||
... selected element no. 47
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4423129724 12.0359482326
|
||
2 0.7134576759 19.4141709363
|
||
3 0.8510025304 23.1569568183
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.557164947949946
|
||
@@ 4 2 -7.286020244442043
|
||
@@ 4 3 -7.148475389936951
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0359 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4025 %
|
||
|
||
Double Excitation Contribution : 4.5975 %
|
||
|
||
||T1||/||T2|| : 4.5553
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | 0.976741 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.050509 |
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.043843 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.043843 |
|
||
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.053880 |
|
||
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.086161 |
|
||
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.100160 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | -0.099455 |
|
||
| 4 1 1 1 | 1 9 1 2 | 1 18 | 99 | 0.069093 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9977
|
||
|
||
Printed all single excitations greater than 0.195348
|
||
|
||
Printed all double excitations greater than 0.042884
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4142 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2205 %
|
||
|
||
Double Excitation Contribution : 99.7795 %
|
||
|
||
||T1||/||T2|| : 0.0470
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | 0.046960 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | 0.998732 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9998
|
||
|
||
Printed all single excitations greater than 0.009392
|
||
|
||
Printed all double excitations greater than 0.199779
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.1570 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution : 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.707107 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.707106 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 1.0000
|
||
|
||
Printed all single excitations greater than 0.010000
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 202
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 2
|
||
Start vector guessed from diagonal
|
||
... selected element no.139
|
||
Start vector guessed from diagonal
|
||
... selected element no.147
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4405789609 11.9887633792
|
||
2 0.7127999968 19.3962745785
|
||
3 0.8510026591 23.1569603205
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.558898959459800
|
||
@@ 4 2 -7.286677923510935
|
||
@@ 4 3 -7.148475261234170
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9888 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3874 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0011 % / 0.6115 %
|
||
|
||
||T1||/||T2|| : 12.7375
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | 0.996932 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.034156 |
|
||
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.045264 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | 0.037272 |
|
||
| 4 1 1 1 | 1 9 1 2 | 1 18 | (-) 99 | -0.034321 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9998
|
||
|
||
|
||
Printed all single excitations greater than 0.199386
|
||
|
||
|
||
Printed all double excitations greater than 0.015653
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3963 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 5 5 | (-) 37 | 1.000000 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 1.0000
|
||
|
||
|
||
Printed all single excitations greater than 0.001000
|
||
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.1570 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0001 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 99.9999 %
|
||
|
||
||T1||/||T2|| : 0.0012
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | -0.001187 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.999999 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 1.0000
|
||
|
||
|
||
Printed all single excitations greater than 0.000237
|
||
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 18
|
||
Number of t2 amplitudes : 246
|
||
Total number of amplitudes in ccsd : 264
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -7.9994779203360737
|
||
Iter. 1: Coupled cluster CCSD energy : -8.0053732749868267
|
||
Iter. 2: Coupled cluster CCSD energy : -8.0077718034503231
|
||
Iter. 3: Coupled cluster CCSD energy : -8.0078840790160744
|
||
Iter. 4: Coupled cluster CCSD energy : -8.0079433677957219
|
||
Iter. 5: Coupled cluster CCSD energy : -8.0079365767661557
|
||
Iter. 6: Coupled cluster CCSD energy : -8.0079354690525015
|
||
Iter. 7: Coupled cluster CCSD energy : -8.0079375752210087
|
||
Iter. 8: Coupled cluster CCSD energy : -8.0079380520685710
|
||
Iter. 9: Coupled cluster CCSD energy : -8.0079380042780102
|
||
Iter. 10: Coupled cluster CCSD energy : -8.0079379842089828
|
||
Iter. 11: Coupled cluster CCSD energy : -8.0079379858799218
|
||
|
||
CCSD energy converged to within 0.10D-07 is -8.007937985880
|
||
Final 2-norm of the CC vector function: 3.49653193D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -7.9744110200
|
||
|
||
Total RSTAR energy: -7.9994779203
|
||
|
||
Total CCSD energy: -8.0079379859
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 264
|
||
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 0.1377824617 3.7492515029
|
||
2 0.2444236522 6.6511059111
|
||
3 0.2812935467 7.6543867764
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.870155524172634
|
||
@@ 1 2 -7.763514333640098
|
||
@@ 1 3 -7.726644439130379
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7493 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.3090 %
|
||
|
||
Double Excitation Contribution : 8.6910 %
|
||
|
||
||T1||/||T2|| : 3.2413
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | 0.906542 |
|
||
| 1 1 | 3 2 | 12 | | 0.263311 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.112687 |
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.172278 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | -0.132553 |
|
||
| 1 1 1 1 | 8 1 2 2 | 17 10 | 146 | 0.121966 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9828
|
||
|
||
Printed all single excitations greater than 0.191111
|
||
|
||
Printed all double excitations greater than 0.058961
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6511 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0072 %
|
||
|
||
Double Excitation Contribution : 6.9928 %
|
||
|
||
||T1||/||T2|| : 3.6470
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 11 | | 0.943434 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.088671 |
|
||
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.166572 |
|
||
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | -0.102877 |
|
||
| 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | -0.065763 |
|
||
| 1 1 1 1 | 8 2 2 2 | 17 11 | 147 | 0.115419 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9767
|
||
|
||
Printed all single excitations greater than 0.192880
|
||
|
||
Printed all double excitations greater than 0.052888
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6544 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.8943 %
|
||
|
||
Double Excitation Contribution : 8.1057 %
|
||
|
||
||T1||/||T2|| : 3.3670
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | -0.285292 |
|
||
| 1 1 | 3 2 | 12 | | 0.903029 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | -0.113346 |
|
||
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | 0.155996 |
|
||
| 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | -0.129809 |
|
||
| 1 1 1 1 | 8 3 2 2 | 17 12 | 148 | 0.126229 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9833
|
||
|
||
Printed all single excitations greater than 0.191723
|
||
|
||
Printed all double excitations greater than 0.056941
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 510
|
||
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 0.1246728836 3.3925217374
|
||
2 0.2186832571 5.9506741295
|
||
3 0.2808893337 7.6433875805
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.883265102235277
|
||
@@ 1 2 -7.789254728769645
|
||
@@ 1 3 -7.727048652154214
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.3925 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7698 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0024 % / 1.2278 %
|
||
|
||
||T1||/||T2|| : 8.9602
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | 0.901278 |
|
||
| 1 1 | 2 2 | 11 | | -0.304071 |
|
||
| 1 1 | 3 2 | 12 | | 0.235152 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.058393 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | -0.055157 |
|
||
| 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | -0.024772 |
|
||
| 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | 0.058682 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9852
|
||
|
||
|
||
Printed all single excitations greater than 0.198766
|
||
|
||
|
||
Printed all double excitations greater than 0.022183
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9507 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5673 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0011 % / 1.4317 %
|
||
|
||
||T1||/||T2|| : 8.2944
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | 0.251645 |
|
||
| 1 1 | 2 2 | 11 | | 0.920705 |
|
||
| 1 1 | 3 2 | 12 | | 0.218513 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.076556 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | -0.024027 |
|
||
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | -0.045006 |
|
||
| 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | -0.029377 |
|
||
| 1 1 1 1 | 8 2 2 2 | 17 11 | (-) 147 | 0.053940 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9854
|
||
|
||
|
||
Printed all single excitations greater than 0.198562
|
||
|
||
|
||
Printed all double excitations greater than 0.023939
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6434 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8342 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0021 % / 2.1636 %
|
||
|
||
||T1||/||T2|| : 6.7211
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | -0.295967 |
|
||
| 1 1 | 3 2 | 12 | | 0.931193 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.038431 |
|
||
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.057749 |
|
||
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | -0.078618 |
|
||
| 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | -0.065636 |
|
||
| 1 1 1 1 | 8 3 2 2 | 17 12 | (-) 148 | 0.064307 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9870
|
||
|
||
|
||
Printed all single excitations greater than 0.197822
|
||
|
||
|
||
Printed all double excitations greater than 0.029433
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 168
|
||
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 0.1753787165 4.7722976371
|
||
2 0.2813448525 7.6557828774
|
||
3 0.4458733249 12.1328303533
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.832559269374274
|
||
@@ 2 2 -7.726593133360288
|
||
@@ 2 3 -7.562064660963698
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7723 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.7487 %
|
||
|
||
Double Excitation Contribution : 9.2513 %
|
||
|
||
||T1||/||T2|| : 3.1320
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 5 | | 0.877730 |
|
||
| 2 1 | 2 2 | 6 | | -0.365850 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.116495 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.160420 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.125703 |
|
||
| 2 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.124086 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.065673 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.069424 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9919
|
||
|
||
Printed all single excitations greater than 0.190524
|
||
|
||
Printed all double excitations greater than 0.060832
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6558 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.4520 %
|
||
|
||
Double Excitation Contribution : 8.5480 %
|
||
|
||
||T1||/||T2|| : 3.2709
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 5 | | 0.374902 |
|
||
| 2 1 | 2 2 | 6 | | 0.878640 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.076228 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.116662 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.141287 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.139749 |
|
||
| 2 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.125782 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9936
|
||
|
||
Printed all single excitations greater than 0.191261
|
||
|
||
Printed all double excitations greater than 0.058474
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.1328 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.8173 %
|
||
|
||
Double Excitation Contribution : 8.1827 %
|
||
|
||
||T1||/||T2|| : 3.3498
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 3 2 | 7 | | -0.955273 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.102444 |
|
||
| 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.158591 |
|
||
| 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.135326 |
|
||
| 2 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.063470 |
|
||
| 2 1 1 1 | 1 7 2 2 | 5 16 | 125 | -0.141418 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9953
|
||
|
||
Printed all single excitations greater than 0.191643
|
||
|
||
Printed all double excitations greater than 0.057211
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 328
|
||
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 0.1594110566 4.3377955095
|
||
2 0.2708149619 7.3692499776
|
||
3 0.4026289103 10.9560899735
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.848526929243049
|
||
@@ 2 2 -7.737123023997150
|
||
@@ 2 3 -7.605309075533746
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3378 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3371 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0017 % / 1.6612 %
|
||
|
||
||T1||/||T2|| : 7.6899
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 5 | | 0.851504 |
|
||
| 2 1 | 2 2 | 6 | | -0.474128 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.047506 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.068656 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.051954 |
|
||
| 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.055049 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.030131 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.027195 |
|
||
| 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.026921 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9823
|
||
|
||
|
||
Printed all single excitations greater than 0.198330
|
||
|
||
|
||
Printed all double excitations greater than 0.025791
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3692 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0245 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0015 % / 1.9740 %
|
||
|
||
||T1||/||T2|| : 7.0441
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 5 | | 0.492484 |
|
||
| 2 1 | 2 2 | 6 | | 0.840903 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.031978 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.047642 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.034799 |
|
||
| 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.037264 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.049037 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.068335 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.051852 |
|
||
| 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.052329 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9839
|
||
|
||
|
||
Printed all single excitations greater than 0.198015
|
||
|
||
|
||
Printed all double excitations greater than 0.028111
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9561 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2058 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0015 % / 1.7927 %
|
||
|
||
||T1||/||T2|| : 7.3983
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 2 | 6 | | -0.223296 |
|
||
| 2 1 | 3 2 | 7 | | -0.962273 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.030031 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.028549 |
|
||
| 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.027688 |
|
||
| 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | -0.059123 |
|
||
| 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | 0.070065 |
|
||
| 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | -0.053993 |
|
||
| 2 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | 0.049641 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9960
|
||
|
||
|
||
Printed all single excitations greater than 0.198198
|
||
|
||
|
||
Printed all double excitations greater than 0.026790
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 168
|
||
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 0.1753787165 4.7722976371
|
||
2 0.2813448525 7.6557828774
|
||
3 0.4458733249 12.1328303533
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.832559269374275
|
||
@@ 3 2 -7.726593133360287
|
||
@@ 3 3 -7.562064660963699
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7723 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.7487 %
|
||
|
||
Double Excitation Contribution : 9.2513 %
|
||
|
||
||T1||/||T2|| : 3.1320
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 5 | | 0.877730 |
|
||
| 3 1 | 2 2 | 6 | | -0.365850 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.116495 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.160420 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.125703 |
|
||
| 3 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.124086 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.065673 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.069424 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9919
|
||
|
||
Printed all single excitations greater than 0.190524
|
||
|
||
Printed all double excitations greater than 0.060832
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6558 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.4520 %
|
||
|
||
Double Excitation Contribution : 8.5480 %
|
||
|
||
||T1||/||T2|| : 3.2709
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 5 | | 0.374902 |
|
||
| 3 1 | 2 2 | 6 | | 0.878640 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.076228 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.116662 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.141287 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.139749 |
|
||
| 3 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.125782 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9936
|
||
|
||
Printed all single excitations greater than 0.191261
|
||
|
||
Printed all double excitations greater than 0.058474
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.1328 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.8173 %
|
||
|
||
Double Excitation Contribution : 8.1827 %
|
||
|
||
||T1||/||T2|| : 3.3498
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 3 2 | 7 | | -0.955273 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.102444 |
|
||
| 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.158591 |
|
||
| 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.135326 |
|
||
| 3 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.063470 |
|
||
| 3 1 1 1 | 1 7 2 2 | 5 16 | 125 | -0.141418 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9953
|
||
|
||
Printed all single excitations greater than 0.191643
|
||
|
||
Printed all double excitations greater than 0.057211
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 328
|
||
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 0.1594110566 4.3377955095
|
||
2 0.2708149619 7.3692499776
|
||
3 0.4026289103 10.9560899735
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.848526929243048
|
||
@@ 3 2 -7.737123023997150
|
||
@@ 3 3 -7.605309075533746
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3378 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3371 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0017 % / 1.6612 %
|
||
|
||
||T1||/||T2|| : 7.6899
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 5 | | 0.851504 |
|
||
| 3 1 | 2 2 | 6 | | -0.474128 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.047506 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.068656 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.051954 |
|
||
| 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.055049 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.030131 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.027195 |
|
||
| 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.026921 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9823
|
||
|
||
|
||
Printed all single excitations greater than 0.198330
|
||
|
||
|
||
Printed all double excitations greater than 0.025791
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3692 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0245 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0015 % / 1.9740 %
|
||
|
||
||T1||/||T2|| : 7.0441
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 5 | | 0.492484 |
|
||
| 3 1 | 2 2 | 6 | | 0.840903 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.031978 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.047642 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.034799 |
|
||
| 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.037264 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.049037 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.068335 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.051852 |
|
||
| 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.052329 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9839
|
||
|
||
|
||
Printed all single excitations greater than 0.198015
|
||
|
||
|
||
Printed all double excitations greater than 0.028111
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9561 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2058 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0015 % / 1.7927 %
|
||
|
||
||T1||/||T2|| : 7.3983
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 2 | 6 | | -0.223296 |
|
||
| 3 1 | 3 2 | 7 | | -0.962273 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.030031 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.028549 |
|
||
| 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.027688 |
|
||
| 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | -0.059123 |
|
||
| 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | 0.070065 |
|
||
| 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | -0.053993 |
|
||
| 3 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | 0.049641 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9960
|
||
|
||
|
||
Printed all single excitations greater than 0.198198
|
||
|
||
|
||
Printed all double excitations greater than 0.026790
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 102
|
||
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 0.4302651429 11.7081101160
|
||
2 0.5997054741 16.3188160692
|
||
3 0.6969753800 18.9656648507
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.577672842965483
|
||
@@ 4 2 -7.408232511757735
|
||
@@ 4 3 -7.310962605856367
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7081 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.4511 %
|
||
|
||
Double Excitation Contribution : 10.5489 %
|
||
|
||
||T1||/||T2|| : 2.9120
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | 0.945785 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.073251 |
|
||
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.113953 |
|
||
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.154996 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | -0.131554 |
|
||
| 4 1 1 1 | 1 9 1 2 | 1 18 | 99 | 0.127444 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
Printed all single excitations greater than 0.189157
|
||
|
||
Printed all double excitations greater than 0.064958
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3188 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.0040 %
|
||
|
||
Double Excitation Contribution : 98.9960 %
|
||
|
||
||T1||/||T2|| : 0.1007
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | -0.100196 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.551470 |
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.442370 |
|
||
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.252223 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.442370 |
|
||
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.243933 |
|
||
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.252223 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9446
|
||
|
||
Printed all single excitations greater than 0.020040
|
||
|
||
Printed all double excitations greater than 0.198993
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.9657 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution : 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.631196 |
|
||
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | 0.304486 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.631196 |
|
||
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.304486 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9911
|
||
|
||
Printed all single excitations greater than 0.010000
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 202
|
||
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 0.4310508398 11.7294900161
|
||
2 0.5828935340 15.8613399081
|
||
3 0.7019379274 19.1007026329
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.576887146070653
|
||
@@ 4 2 -7.425044451847366
|
||
@@ 4 3 -7.306000058522609
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7295 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9465 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0012 % / 2.0522 %
|
||
|
||
||T1||/||T2|| : 6.9064
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | 0.989679 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.060475 |
|
||
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.081634 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | 0.068133 |
|
||
| 4 1 1 1 | 1 9 1 2 | 1 18 | (-) 99 | -0.066831 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9994
|
||
|
||
|
||
Printed all single excitations greater than 0.197936
|
||
|
||
|
||
Printed all double excitations greater than 0.028660
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8613 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0041 % / 99.9959 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 5 5 | (-) 37 | -0.540669 |
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | 0.446605 |
|
||
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | -0.268496 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.446601 |
|
||
| 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | -0.284712 |
|
||
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.268503 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9573
|
||
|
||
|
||
Printed all single excitations greater than 0.001000
|
||
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.1007 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1889 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0017 % / 99.8094 %
|
||
|
||
||T1||/||T2|| : 0.0435
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | 0.043460 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | 0.629546 |
|
||
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | -0.301211 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.629541 |
|
||
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | 0.301211 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9879
|
||
|
||
|
||
Printed all single excitations greater than 0.008692
|
||
|
||
|
||
Printed all double excitations greater than 0.199811
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 18
|
||
Number of t2 amplitudes : 246
|
||
Total number of amplitudes in ccsd : 264
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -8.0079379858799218
|
||
Iter. 1: Coupled cluster CC3 energy : -8.0079526902811420
|
||
Iter. 2: Coupled cluster CC3 energy : -8.0079552165899663
|
||
Iter. 3: Coupled cluster CC3 energy : -8.0079561126208691
|
||
Iter. 4: Coupled cluster CC3 energy : -8.0079563949555386
|
||
Iter. 5: Coupled cluster CC3 energy : -8.0079564487612469
|
||
Iter. 6: Coupled cluster CC3 energy : -8.0079564395118208
|
||
|
||
CC3 energy converged to within 0.10D-07 is -8.007956439512
|
||
Final 2-norm of the CC vector function: 6.10127539D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -7.9744110200
|
||
|
||
Total RSTAR energy: -8.0079379859
|
||
|
||
Total CC3 energy: -8.0079564395
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 264
|
||
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= 0.281294
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1377129272 3.7473593739
|
||
2 0.2444227468 6.6510812725
|
||
3 0.2812710704 7.6537751632
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.870243512267243
|
||
@@ 1 2 -7.763533692722559
|
||
@@ 1 3 -7.726685369132118
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7474 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.2610 %
|
||
|
||
Double Excitation Contribution : 8.7390 %
|
||
|
||
||T1||/||T2|| : 3.2316
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | 0.906204 |
|
||
| 1 1 | 3 2 | 12 | | 0.263387 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.113104 |
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.172827 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | -0.132895 |
|
||
| 1 1 1 1 | 8 1 2 2 | 17 10 | 146 | 0.122086 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9828
|
||
|
||
Printed all single excitations greater than 0.191061
|
||
|
||
Printed all double excitations greater than 0.059124
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6511 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.9849 %
|
||
|
||
Double Excitation Contribution : 7.0151 %
|
||
|
||
||T1||/||T2|| : 3.6407
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 11 | | 0.943297 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.088915 |
|
||
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.166899 |
|
||
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | -0.103069 |
|
||
| 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | -0.065782 |
|
||
| 1 1 1 1 | 8 2 2 2 | 17 11 | 147 | 0.115490 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9767
|
||
|
||
Printed all single excitations greater than 0.192857
|
||
|
||
Printed all double excitations greater than 0.052972
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6538 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.8575 %
|
||
|
||
Double Excitation Contribution : 8.1425 %
|
||
|
||
||T1||/||T2|| : 3.3588
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | -0.285521 |
|
||
| 1 1 | 3 2 | 12 | | 0.902856 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | -0.113737 |
|
||
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | 0.156417 |
|
||
| 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | -0.130137 |
|
||
| 1 1 1 1 | 8 3 2 2 | 17 12 | 148 | 0.126349 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9833
|
||
|
||
Printed all single excitations greater than 0.191685
|
||
|
||
Printed all double excitations greater than 0.057070
|
||
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= 0.281271
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.137713 3.747359
|
||
2 0.244423 6.651081
|
||
3 0.281271 7.653775
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -7.726685368928556
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7474 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.2610 %
|
||
|
||
Double Excitation Contribution : 8.7390 %
|
||
|
||
||T1||/||T2|| : 3.2316
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | 0.906204 |
|
||
| 1 1 | 3 2 | 12 | | 0.263387 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.113104 |
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.172827 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | -0.132895 |
|
||
| 1 1 1 1 | 8 1 2 2 | 17 10 | 146 | 0.122086 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9828
|
||
|
||
Printed all single excitations greater than 0.191061
|
||
|
||
Printed all double excitations greater than 0.059124
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6511 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.9849 %
|
||
|
||
Double Excitation Contribution : 7.0151 %
|
||
|
||
||T1||/||T2|| : 3.6407
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 11 | | 0.943297 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.088915 |
|
||
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.166899 |
|
||
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | -0.103069 |
|
||
| 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | -0.065782 |
|
||
| 1 1 1 1 | 8 2 2 2 | 17 11 | 147 | 0.115490 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9767
|
||
|
||
Printed all single excitations greater than 0.192857
|
||
|
||
Printed all double excitations greater than 0.052972
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6538 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.8575 %
|
||
|
||
Double Excitation Contribution : 8.1425 %
|
||
|
||
||T1||/||T2|| : 3.3588
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | -0.285521 |
|
||
| 1 1 | 3 2 | 12 | | 0.902856 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | -0.113737 |
|
||
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | 0.156417 |
|
||
| 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | -0.130137 |
|
||
| 1 1 1 1 | 8 3 2 2 | 17 12 | 148 | 0.126349 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9833
|
||
|
||
Printed all single excitations greater than 0.191685
|
||
|
||
Printed all double excitations greater than 0.057070
|
||
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= 0.244423
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.137713 3.747374
|
||
2 0.244423 6.651077
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -7.763533850527657
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7474 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.2610 %
|
||
|
||
Double Excitation Contribution : 8.7390 %
|
||
|
||
||T1||/||T2|| : 3.2316
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | 0.906204 |
|
||
| 1 1 | 3 2 | 12 | | 0.263388 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.113104 |
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.172827 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | -0.132896 |
|
||
| 1 1 1 1 | 8 1 2 2 | 17 10 | 146 | 0.122086 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9828
|
||
|
||
Printed all single excitations greater than 0.191061
|
||
|
||
Printed all double excitations greater than 0.059124
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6511 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.9849 %
|
||
|
||
Double Excitation Contribution : 7.0151 %
|
||
|
||
||T1||/||T2|| : 3.6407
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 11 | | 0.943297 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.088915 |
|
||
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.166899 |
|
||
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | -0.103069 |
|
||
| 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | -0.065782 |
|
||
| 1 1 1 1 | 8 2 2 2 | 17 11 | 147 | 0.115490 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9767
|
||
|
||
Printed all single excitations greater than 0.192857
|
||
|
||
Printed all double excitations greater than 0.052972
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.137713
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.137715 3.747415
|
||
|
||
Converged root to diff. -0.000002 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -7.870241462978604
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7474 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.2610 %
|
||
|
||
Double Excitation Contribution : 8.7390 %
|
||
|
||
||T1||/||T2|| : 3.2316
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | 0.906204 |
|
||
| 1 1 | 3 2 | 12 | | 0.263388 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.113104 |
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.172827 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | -0.132896 |
|
||
| 1 1 1 1 | 8 1 2 2 | 17 10 | 146 | 0.122086 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9828
|
||
|
||
Printed all single excitations greater than 0.191061
|
||
|
||
Printed all double excitations greater than 0.059124
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 510
|
||
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= 0.280889
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1247022905 3.3933219392
|
||
2 0.2187046211 5.9512554738
|
||
3 0.2808695084 7.6428481061
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.883254148993606
|
||
@@ 1 2 -7.789251818390310
|
||
@@ 1 3 -7.727086931106301
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.3933 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7636 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0025 % / 1.2339 %
|
||
|
||
||T1||/||T2|| : 8.9375
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | 0.901270 |
|
||
| 1 1 | 2 2 | 11 | | -0.303854 |
|
||
| 1 1 | 3 2 | 12 | | 0.235370 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.058599 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | -0.055312 |
|
||
| 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | -0.024809 |
|
||
| 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | 0.058724 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9852
|
||
|
||
|
||
Printed all single excitations greater than 0.198760
|
||
|
||
|
||
Printed all double excitations greater than 0.022239
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9513 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5612 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0011 % / 1.4377 %
|
||
|
||
||T1||/||T2|| : 8.2765
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | 0.251408 |
|
||
| 1 1 | 2 2 | 11 | | 0.920715 |
|
||
| 1 1 | 3 2 | 12 | | 0.218538 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.076794 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | -0.024093 |
|
||
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | -0.045084 |
|
||
| 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | -0.029374 |
|
||
| 1 1 1 1 | 8 2 2 2 | 17 11 | (-) 147 | 0.053979 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9854
|
||
|
||
|
||
Printed all single excitations greater than 0.198556
|
||
|
||
|
||
Printed all double excitations greater than 0.023990
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6428 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8231 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0022 % / 2.1746 %
|
||
|
||
||T1||/||T2|| : 6.7035
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | -0.296078 |
|
||
| 1 1 | 3 2 | 12 | | 0.931070 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.038521 |
|
||
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.057990 |
|
||
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | -0.078843 |
|
||
| 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | -0.065819 |
|
||
| 1 1 1 1 | 8 3 2 2 | 17 12 | (-) 148 | 0.064384 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9870
|
||
|
||
|
||
Printed all single excitations greater than 0.197811
|
||
|
||
|
||
Printed all double excitations greater than 0.029508
|
||
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= 0.280870
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.124702 3.393322
|
||
2 0.218705 5.951255
|
||
3 0.280870 7.642848
|
||
|
||
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -7.727086931345950
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.3933 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7636 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0025 % / 1.2339 %
|
||
|
||
||T1||/||T2|| : 8.9375
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | 0.901270 |
|
||
| 1 1 | 2 2 | 11 | | -0.303854 |
|
||
| 1 1 | 3 2 | 12 | | 0.235370 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.058599 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | -0.055312 |
|
||
| 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | -0.024809 |
|
||
| 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | 0.058724 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9852
|
||
|
||
|
||
Printed all single excitations greater than 0.198760
|
||
|
||
|
||
Printed all double excitations greater than 0.022239
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9513 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5612 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0011 % / 1.4377 %
|
||
|
||
||T1||/||T2|| : 8.2765
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | 0.251408 |
|
||
| 1 1 | 2 2 | 11 | | 0.920715 |
|
||
| 1 1 | 3 2 | 12 | | 0.218538 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.076794 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | -0.024093 |
|
||
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | -0.045084 |
|
||
| 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | -0.029374 |
|
||
| 1 1 1 1 | 8 2 2 2 | 17 11 | (-) 147 | 0.053979 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9854
|
||
|
||
|
||
Printed all single excitations greater than 0.198556
|
||
|
||
|
||
Printed all double excitations greater than 0.023990
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6428 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8231 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0022 % / 2.1746 %
|
||
|
||
||T1||/||T2|| : 6.7035
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | -0.296078 |
|
||
| 1 1 | 3 2 | 12 | | 0.931070 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.038521 |
|
||
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.057990 |
|
||
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | -0.078843 |
|
||
| 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | -0.065819 |
|
||
| 1 1 1 1 | 8 3 2 2 | 17 12 | (-) 148 | 0.064384 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9870
|
||
|
||
|
||
Printed all single excitations greater than 0.197811
|
||
|
||
|
||
Printed all double excitations greater than 0.029508
|
||
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= 0.218705
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.124701 3.393297
|
||
2 0.218704 5.951237
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -7.789252504850642
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.3933 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7636 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0025 % / 1.2339 %
|
||
|
||
||T1||/||T2|| : 8.9375
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | 0.901270 |
|
||
| 1 1 | 2 2 | 11 | | -0.303853 |
|
||
| 1 1 | 3 2 | 12 | | 0.235370 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.058599 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | -0.055312 |
|
||
| 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | -0.024809 |
|
||
| 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | 0.058724 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9852
|
||
|
||
|
||
Printed all single excitations greater than 0.198760
|
||
|
||
|
||
Printed all double excitations greater than 0.022239
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9512 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5612 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0011 % / 1.4377 %
|
||
|
||
||T1||/||T2|| : 8.2765
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | 0.251405 |
|
||
| 1 1 | 2 2 | 11 | | 0.920716 |
|
||
| 1 1 | 3 2 | 12 | | 0.218538 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.076794 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | -0.024093 |
|
||
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | -0.045084 |
|
||
| 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | -0.029374 |
|
||
| 1 1 1 1 | 8 2 2 2 | 17 11 | (-) 147 | 0.053979 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9854
|
||
|
||
|
||
Printed all single excitations greater than 0.198556
|
||
|
||
|
||
Printed all double excitations greater than 0.023990
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.124701
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.124700 3.393260
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -7.883256430295767
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.3933 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7636 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0025 % / 1.2339 %
|
||
|
||
||T1||/||T2|| : 8.9375
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | 0.901270 |
|
||
| 1 1 | 2 2 | 11 | | -0.303853 |
|
||
| 1 1 | 3 2 | 12 | | 0.235370 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.058599 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | -0.055312 |
|
||
| 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | -0.024809 |
|
||
| 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | 0.058724 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9852
|
||
|
||
|
||
Printed all single excitations greater than 0.198760
|
||
|
||
|
||
Printed all double excitations greater than 0.022239
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 168
|
||
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= 0.445873
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1753428406 4.7713214047
|
||
2 0.2812974933 7.6544941668
|
||
3 0.4458654183 12.1326152021
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.832613598885888
|
||
@@ 2 2 -7.726658946236646
|
||
@@ 2 3 -7.562091021255323
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7713 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.7108 %
|
||
|
||
Double Excitation Contribution : 9.2892 %
|
||
|
||
||T1||/||T2|| : 3.1249
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 5 | | 0.877383 |
|
||
| 2 1 | 2 2 | 6 | | -0.366158 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.116873 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.160768 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.125948 |
|
||
| 2 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.124161 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.065897 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.069598 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9919
|
||
|
||
Printed all single excitations greater than 0.190484
|
||
|
||
Printed all double excitations greater than 0.060957
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6545 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.4206 %
|
||
|
||
Double Excitation Contribution : 8.5794 %
|
||
|
||
||T1||/||T2|| : 3.2643
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 5 | | 0.375257 |
|
||
| 2 1 | 2 2 | 6 | | 0.878309 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.076477 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.117004 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.141565 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.139952 |
|
||
| 2 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.125851 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9936
|
||
|
||
Printed all single excitations greater than 0.191228
|
||
|
||
Printed all double excitations greater than 0.058581
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.1326 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.7831 %
|
||
|
||
Double Excitation Contribution : 8.2169 %
|
||
|
||
||T1||/||T2|| : 3.3422
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 3 2 | 7 | | -0.955104 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.102776 |
|
||
| 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.158976 |
|
||
| 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.135629 |
|
||
| 2 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.063503 |
|
||
| 2 1 1 1 | 1 7 2 2 | 5 16 | 125 | -0.141509 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9952
|
||
|
||
Printed all single excitations greater than 0.191607
|
||
|
||
Printed all double excitations greater than 0.057330
|
||
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= 0.445865
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.175343 4.771321
|
||
2 0.281297 7.654494
|
||
3 0.445865 12.132615
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -7.562091021209699
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7713 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.7108 %
|
||
|
||
Double Excitation Contribution : 9.2892 %
|
||
|
||
||T1||/||T2|| : 3.1249
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 5 | | 0.877383 |
|
||
| 2 1 | 2 2 | 6 | | -0.366158 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.116873 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.160768 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.125948 |
|
||
| 2 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.124161 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.065897 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.069598 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9919
|
||
|
||
Printed all single excitations greater than 0.190484
|
||
|
||
Printed all double excitations greater than 0.060957
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6545 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.4206 %
|
||
|
||
Double Excitation Contribution : 8.5794 %
|
||
|
||
||T1||/||T2|| : 3.2643
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 5 | | 0.375257 |
|
||
| 2 1 | 2 2 | 6 | | 0.878309 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.076477 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.117004 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.141565 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.139952 |
|
||
| 2 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.125851 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9936
|
||
|
||
Printed all single excitations greater than 0.191228
|
||
|
||
Printed all double excitations greater than 0.058581
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.1326 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.7831 %
|
||
|
||
Double Excitation Contribution : 8.2169 %
|
||
|
||
||T1||/||T2|| : 3.3422
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 3 2 | 7 | | -0.955104 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.102776 |
|
||
| 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.158976 |
|
||
| 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.135629 |
|
||
| 2 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.063503 |
|
||
| 2 1 1 1 | 1 7 2 2 | 5 16 | 125 | -0.141509 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9952
|
||
|
||
Printed all single excitations greater than 0.191607
|
||
|
||
Printed all double excitations greater than 0.057330
|
||
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= 0.281297
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.175345 4.771375
|
||
2 0.281300 7.654552
|
||
|
||
Converged root to diff. -0.000002 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -7.726656837117233
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7714 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.7108 %
|
||
|
||
Double Excitation Contribution : 9.2892 %
|
||
|
||
||T1||/||T2|| : 3.1249
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 5 | | 0.877389 |
|
||
| 2 1 | 2 2 | 6 | | -0.366145 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.116873 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.160769 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.125948 |
|
||
| 2 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.124162 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.065895 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.069596 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9919
|
||
|
||
Printed all single excitations greater than 0.190484
|
||
|
||
Printed all double excitations greater than 0.060956
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6546 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.4206 %
|
||
|
||
Double Excitation Contribution : 8.5794 %
|
||
|
||
||T1||/||T2|| : 3.2643
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 5 | | 0.375244 |
|
||
| 2 1 | 2 2 | 6 | | 0.878314 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.076474 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.117004 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.141566 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.139953 |
|
||
| 2 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.125852 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9936
|
||
|
||
Printed all single excitations greater than 0.191228
|
||
|
||
Printed all double excitations greater than 0.058581
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.175345
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.175346 4.771407
|
||
|
||
Converged root to diff. -0.000001 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -7.832610470587657
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7714 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.7108 %
|
||
|
||
Double Excitation Contribution : 9.2892 %
|
||
|
||
||T1||/||T2|| : 3.1249
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 5 | | 0.877389 |
|
||
| 2 1 | 2 2 | 6 | | -0.366145 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.116873 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.160769 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.125948 |
|
||
| 2 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.124162 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.065895 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.069596 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9919
|
||
|
||
Printed all single excitations greater than 0.190484
|
||
|
||
Printed all double excitations greater than 0.060956
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 328
|
||
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= 0.402629
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1593995870 4.3374834046
|
||
2 0.2707964301 7.3687457023
|
||
3 0.4026180334 10.9557939979
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.848556852516380
|
||
@@ 2 2 -7.737160009405923
|
||
@@ 2 3 -7.605338406068578
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3375 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3294 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0018 % / 1.6688 %
|
||
|
||
||T1||/||T2|| : 7.6720
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 5 | | 0.851323 |
|
||
| 2 1 | 2 2 | 6 | | -0.474364 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.047682 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.068819 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.052073 |
|
||
| 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.055086 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.030240 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.027278 |
|
||
| 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.026961 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9823
|
||
|
||
|
||
Printed all single excitations greater than 0.198322
|
||
|
||
|
||
Printed all double excitations greater than 0.025850
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3687 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0162 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0016 % / 1.9823 %
|
||
|
||
||T1||/||T2|| : 7.0290
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 5 | | 0.492675 |
|
||
| 2 1 | 2 2 | 6 | | 0.840760 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.032127 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.047791 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.034886 |
|
||
| 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.037298 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.049200 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.068462 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.051964 |
|
||
| 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.052362 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9839
|
||
|
||
|
||
Printed all single excitations greater than 0.198006
|
||
|
||
|
||
Printed all double excitations greater than 0.028170
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9558 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1960 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0016 % / 1.8024 %
|
||
|
||
||T1||/||T2|| : 7.3778
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 2 | 6 | | -0.223126 |
|
||
| 2 1 | 3 2 | 7 | | -0.962267 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.030207 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.028669 |
|
||
| 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.027714 |
|
||
| 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | -0.059346 |
|
||
| 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | 0.070217 |
|
||
| 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | -0.054102 |
|
||
| 2 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | 0.049694 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9960
|
||
|
||
|
||
Printed all single excitations greater than 0.198188
|
||
|
||
|
||
Printed all double excitations greater than 0.026863
|
||
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= 0.402618
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.159400 4.337483
|
||
2 0.270796 7.368746
|
||
3 0.402618 10.955794
|
||
|
||
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -7.605338406184512
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3375 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3294 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0018 % / 1.6688 %
|
||
|
||
||T1||/||T2|| : 7.6720
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 5 | | 0.851323 |
|
||
| 2 1 | 2 2 | 6 | | -0.474364 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.047682 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.068819 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.052073 |
|
||
| 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.055086 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.030240 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.027278 |
|
||
| 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.026961 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9823
|
||
|
||
|
||
Printed all single excitations greater than 0.198322
|
||
|
||
|
||
Printed all double excitations greater than 0.025850
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3687 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0162 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0016 % / 1.9823 %
|
||
|
||
||T1||/||T2|| : 7.0290
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 5 | | 0.492675 |
|
||
| 2 1 | 2 2 | 6 | | 0.840760 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.032127 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.047791 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.034886 |
|
||
| 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.037298 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.049200 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.068462 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.051964 |
|
||
| 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.052362 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9839
|
||
|
||
|
||
Printed all single excitations greater than 0.198006
|
||
|
||
|
||
Printed all double excitations greater than 0.028170
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9558 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1960 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0016 % / 1.8024 %
|
||
|
||
||T1||/||T2|| : 7.3778
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 2 | 6 | | -0.223126 |
|
||
| 2 1 | 3 2 | 7 | | -0.962267 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.030207 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.028669 |
|
||
| 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.027714 |
|
||
| 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | -0.059346 |
|
||
| 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | 0.070217 |
|
||
| 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | -0.054102 |
|
||
| 2 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | 0.049694 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9960
|
||
|
||
|
||
Printed all single excitations greater than 0.198188
|
||
|
||
|
||
Printed all double excitations greater than 0.026863
|
||
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= 0.270796
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.159398 4.337453
|
||
2 0.270795 7.368717
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -7.737161060019904
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3375 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3294 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0018 % / 1.6688 %
|
||
|
||
||T1||/||T2|| : 7.6720
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 5 | | 0.851328 |
|
||
| 2 1 | 2 2 | 6 | | -0.474356 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.047682 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.068819 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.052073 |
|
||
| 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.055086 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.030239 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.027277 |
|
||
| 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.026960 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9823
|
||
|
||
|
||
Printed all single excitations greater than 0.198322
|
||
|
||
|
||
Printed all double excitations greater than 0.025850
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3687 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0162 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0016 % / 1.9823 %
|
||
|
||
||T1||/||T2|| : 7.0290
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 5 | | 0.492667 |
|
||
| 2 1 | 2 2 | 6 | | 0.840765 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.032127 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.047791 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.034886 |
|
||
| 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.037297 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.049200 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.068462 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.051965 |
|
||
| 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.052363 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9839
|
||
|
||
|
||
Printed all single excitations greater than 0.198006
|
||
|
||
|
||
Printed all double excitations greater than 0.028170
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.159398
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.159398 4.337429
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -7.848558843726526
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3374 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3294 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0018 % / 1.6688 %
|
||
|
||
||T1||/||T2|| : 7.6720
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 5 | | 0.851328 |
|
||
| 2 1 | 2 2 | 6 | | -0.474356 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.047682 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.068819 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.052073 |
|
||
| 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.055086 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.030239 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.027277 |
|
||
| 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.026960 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9823
|
||
|
||
|
||
Printed all single excitations greater than 0.198322
|
||
|
||
|
||
Printed all double excitations greater than 0.025850
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 168
|
||
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= 0.445873
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1753428406 4.7713214047
|
||
2 0.2812974933 7.6544941668
|
||
3 0.4458654183 12.1326152021
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.832613598885888
|
||
@@ 3 2 -7.726658946236646
|
||
@@ 3 3 -7.562091021255323
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7713 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.7108 %
|
||
|
||
Double Excitation Contribution : 9.2892 %
|
||
|
||
||T1||/||T2|| : 3.1249
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 5 | | 0.877383 |
|
||
| 3 1 | 2 2 | 6 | | -0.366158 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.116873 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.160768 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.125948 |
|
||
| 3 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.124161 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.065897 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.069598 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9919
|
||
|
||
Printed all single excitations greater than 0.190484
|
||
|
||
Printed all double excitations greater than 0.060957
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6545 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.4206 %
|
||
|
||
Double Excitation Contribution : 8.5794 %
|
||
|
||
||T1||/||T2|| : 3.2643
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 5 | | 0.375257 |
|
||
| 3 1 | 2 2 | 6 | | 0.878309 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.076477 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.117004 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.141565 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.139952 |
|
||
| 3 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.125851 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9936
|
||
|
||
Printed all single excitations greater than 0.191228
|
||
|
||
Printed all double excitations greater than 0.058581
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.1326 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.7831 %
|
||
|
||
Double Excitation Contribution : 8.2169 %
|
||
|
||
||T1||/||T2|| : 3.3422
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 3 2 | 7 | | -0.955104 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.102776 |
|
||
| 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.158976 |
|
||
| 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.135629 |
|
||
| 3 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.063503 |
|
||
| 3 1 1 1 | 1 7 2 2 | 5 16 | 125 | -0.141509 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9952
|
||
|
||
Printed all single excitations greater than 0.191607
|
||
|
||
Printed all double excitations greater than 0.057330
|
||
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= 0.445865
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.175343 4.771321
|
||
2 0.281297 7.654494
|
||
3 0.445865 12.132615
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -7.562091021209699
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7713 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.7108 %
|
||
|
||
Double Excitation Contribution : 9.2892 %
|
||
|
||
||T1||/||T2|| : 3.1249
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 5 | | 0.877383 |
|
||
| 3 1 | 2 2 | 6 | | -0.366158 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.116873 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.160768 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.125948 |
|
||
| 3 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.124161 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.065897 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.069598 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9919
|
||
|
||
Printed all single excitations greater than 0.190484
|
||
|
||
Printed all double excitations greater than 0.060957
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6545 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.4206 %
|
||
|
||
Double Excitation Contribution : 8.5794 %
|
||
|
||
||T1||/||T2|| : 3.2643
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 5 | | 0.375257 |
|
||
| 3 1 | 2 2 | 6 | | 0.878309 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.076477 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.117004 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.141565 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.139952 |
|
||
| 3 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.125851 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9936
|
||
|
||
Printed all single excitations greater than 0.191228
|
||
|
||
Printed all double excitations greater than 0.058581
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.1326 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.7831 %
|
||
|
||
Double Excitation Contribution : 8.2169 %
|
||
|
||
||T1||/||T2|| : 3.3422
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 3 2 | 7 | | -0.955104 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.102776 |
|
||
| 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.158976 |
|
||
| 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.135629 |
|
||
| 3 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.063503 |
|
||
| 3 1 1 1 | 1 7 2 2 | 5 16 | 125 | -0.141509 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9952
|
||
|
||
Printed all single excitations greater than 0.191607
|
||
|
||
Printed all double excitations greater than 0.057330
|
||
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= 0.281297
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.175345 4.771375
|
||
2 0.281300 7.654552
|
||
|
||
Converged root to diff. -0.000002 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -7.726656837117233
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7714 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.7108 %
|
||
|
||
Double Excitation Contribution : 9.2892 %
|
||
|
||
||T1||/||T2|| : 3.1249
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 5 | | 0.877389 |
|
||
| 3 1 | 2 2 | 6 | | -0.366145 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.116873 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.160769 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.125948 |
|
||
| 3 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.124162 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.065895 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.069596 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9919
|
||
|
||
Printed all single excitations greater than 0.190484
|
||
|
||
Printed all double excitations greater than 0.060956
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6546 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.4206 %
|
||
|
||
Double Excitation Contribution : 8.5794 %
|
||
|
||
||T1||/||T2|| : 3.2643
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 5 | | 0.375244 |
|
||
| 3 1 | 2 2 | 6 | | 0.878314 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.076474 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.117004 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.141566 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.139953 |
|
||
| 3 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.125852 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9936
|
||
|
||
Printed all single excitations greater than 0.191228
|
||
|
||
Printed all double excitations greater than 0.058581
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.175345
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.175346 4.771407
|
||
|
||
Converged root to diff. -0.000001 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -7.832610470587658
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7714 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.7108 %
|
||
|
||
Double Excitation Contribution : 9.2892 %
|
||
|
||
||T1||/||T2|| : 3.1249
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 5 | | 0.877389 |
|
||
| 3 1 | 2 2 | 6 | | -0.366145 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.116873 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.160769 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.125948 |
|
||
| 3 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.124162 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.065895 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.069596 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9919
|
||
|
||
Printed all single excitations greater than 0.190484
|
||
|
||
Printed all double excitations greater than 0.060956
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 328
|
||
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= 0.402629
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1593995870 4.3374834046
|
||
2 0.2707964301 7.3687457023
|
||
3 0.4026180334 10.9557939979
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.848556852516381
|
||
@@ 3 2 -7.737160009405923
|
||
@@ 3 3 -7.605338406068578
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3375 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3294 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0018 % / 1.6688 %
|
||
|
||
||T1||/||T2|| : 7.6720
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 5 | | 0.851323 |
|
||
| 3 1 | 2 2 | 6 | | -0.474364 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.047682 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.068819 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.052073 |
|
||
| 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.055086 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.030240 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.027278 |
|
||
| 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.026961 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9823
|
||
|
||
|
||
Printed all single excitations greater than 0.198322
|
||
|
||
|
||
Printed all double excitations greater than 0.025850
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3687 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0162 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0016 % / 1.9823 %
|
||
|
||
||T1||/||T2|| : 7.0290
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 5 | | 0.492675 |
|
||
| 3 1 | 2 2 | 6 | | 0.840760 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.032127 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.047791 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.034886 |
|
||
| 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.037298 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.049200 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.068462 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.051964 |
|
||
| 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.052362 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9839
|
||
|
||
|
||
Printed all single excitations greater than 0.198006
|
||
|
||
|
||
Printed all double excitations greater than 0.028170
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9558 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1960 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0016 % / 1.8024 %
|
||
|
||
||T1||/||T2|| : 7.3778
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 2 | 6 | | -0.223126 |
|
||
| 3 1 | 3 2 | 7 | | -0.962267 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.030207 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.028669 |
|
||
| 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.027714 |
|
||
| 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | -0.059346 |
|
||
| 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | 0.070217 |
|
||
| 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | -0.054102 |
|
||
| 3 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | 0.049694 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9960
|
||
|
||
|
||
Printed all single excitations greater than 0.198188
|
||
|
||
|
||
Printed all double excitations greater than 0.026863
|
||
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= 0.402618
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.159400 4.337483
|
||
2 0.270796 7.368746
|
||
3 0.402618 10.955794
|
||
|
||
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -7.605338406184512
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3375 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3294 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0018 % / 1.6688 %
|
||
|
||
||T1||/||T2|| : 7.6720
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 5 | | 0.851323 |
|
||
| 3 1 | 2 2 | 6 | | -0.474364 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.047682 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.068819 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.052073 |
|
||
| 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.055086 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.030240 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.027278 |
|
||
| 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.026961 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9823
|
||
|
||
|
||
Printed all single excitations greater than 0.198322
|
||
|
||
|
||
Printed all double excitations greater than 0.025850
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3687 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0162 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0016 % / 1.9823 %
|
||
|
||
||T1||/||T2|| : 7.0290
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 5 | | 0.492675 |
|
||
| 3 1 | 2 2 | 6 | | 0.840760 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.032127 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.047791 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.034886 |
|
||
| 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.037298 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.049200 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.068462 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.051964 |
|
||
| 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.052362 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9839
|
||
|
||
|
||
Printed all single excitations greater than 0.198006
|
||
|
||
|
||
Printed all double excitations greater than 0.028170
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9558 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1960 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0016 % / 1.8024 %
|
||
|
||
||T1||/||T2|| : 7.3778
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 2 | 6 | | -0.223126 |
|
||
| 3 1 | 3 2 | 7 | | -0.962267 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.030207 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.028669 |
|
||
| 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.027714 |
|
||
| 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | -0.059346 |
|
||
| 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | 0.070217 |
|
||
| 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | -0.054102 |
|
||
| 3 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | 0.049694 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9960
|
||
|
||
|
||
Printed all single excitations greater than 0.198188
|
||
|
||
|
||
Printed all double excitations greater than 0.026863
|
||
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= 0.270796
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.159398 4.337453
|
||
2 0.270795 7.368717
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -7.737161060019904
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3375 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3294 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0018 % / 1.6688 %
|
||
|
||
||T1||/||T2|| : 7.6720
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 5 | | 0.851328 |
|
||
| 3 1 | 2 2 | 6 | | -0.474356 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.047682 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.068819 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.052073 |
|
||
| 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.055086 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.030239 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.027277 |
|
||
| 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.026960 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9823
|
||
|
||
|
||
Printed all single excitations greater than 0.198322
|
||
|
||
|
||
Printed all double excitations greater than 0.025850
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3687 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0162 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0016 % / 1.9823 %
|
||
|
||
||T1||/||T2|| : 7.0290
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 5 | | 0.492667 |
|
||
| 3 1 | 2 2 | 6 | | 0.840765 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.032127 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.047791 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.034886 |
|
||
| 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.037297 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.049200 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.068462 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.051965 |
|
||
| 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.052363 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9839
|
||
|
||
|
||
Printed all single excitations greater than 0.198006
|
||
|
||
|
||
Printed all double excitations greater than 0.028170
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.159398
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.159398 4.337429
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -7.848558843726526
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3374 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3294 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0018 % / 1.6688 %
|
||
|
||
||T1||/||T2|| : 7.6720
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 5 | | 0.851328 |
|
||
| 3 1 | 2 2 | 6 | | -0.474356 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.047682 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.068819 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.052073 |
|
||
| 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.055086 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.030239 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.027277 |
|
||
| 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.026960 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9823
|
||
|
||
|
||
Printed all single excitations greater than 0.198322
|
||
|
||
|
||
Printed all double excitations greater than 0.025850
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 102
|
||
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= 0.696975
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4302274319 11.7070839469
|
||
2 0.5982978669 16.2805131294
|
||
3 0.6955736061 18.9275206429
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.577729007618443
|
||
@@ 4 2 -7.409658572569276
|
||
@@ 4 3 -7.312382833373278
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7071 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.4023 %
|
||
|
||
Double Excitation Contribution : 10.5977 %
|
||
|
||
||T1||/||T2|| : 2.9045
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | 0.945527 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.073500 |
|
||
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.114235 |
|
||
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.155258 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | -0.131716 |
|
||
| 4 1 1 1 | 1 9 1 2 | 1 18 | 99 | 0.127488 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9850
|
||
|
||
Printed all single excitations greater than 0.189106
|
||
|
||
Printed all double excitations greater than 0.065108
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.2805 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.0142 %
|
||
|
||
Double Excitation Contribution : 98.9858 %
|
||
|
||
||T1||/||T2|| : 0.1012
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | -0.100704 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.552417 |
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.442572 |
|
||
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.251217 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.442572 |
|
||
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.243635 |
|
||
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.251217 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9448
|
||
|
||
Printed all single excitations greater than 0.020141
|
||
|
||
Printed all double excitations greater than 0.198983
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.9275 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution : 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.631723 |
|
||
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | 0.303506 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.631723 |
|
||
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.303506 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9912
|
||
|
||
Printed all single excitations greater than 0.010000
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
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= 0.695574
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.430227 11.707084
|
||
2 0.598298 16.280529
|
||
3 0.695574 18.927536
|
||
|
||
Converged root to diff. -0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -7.312382256504724
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7071 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.4023 %
|
||
|
||
Double Excitation Contribution : 10.5977 %
|
||
|
||
||T1||/||T2|| : 2.9045
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | 0.945527 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.073500 |
|
||
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.114235 |
|
||
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.155258 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | -0.131716 |
|
||
| 4 1 1 1 | 1 9 1 2 | 1 18 | 99 | 0.127488 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9850
|
||
|
||
Printed all single excitations greater than 0.189106
|
||
|
||
Printed all double excitations greater than 0.065108
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.2805 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.0142 %
|
||
|
||
Double Excitation Contribution : 98.9858 %
|
||
|
||
||T1||/||T2|| : 0.1012
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | -0.100704 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.552417 |
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.442572 |
|
||
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.251217 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.442572 |
|
||
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.243635 |
|
||
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.251217 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9448
|
||
|
||
Printed all single excitations greater than 0.020141
|
||
|
||
Printed all double excitations greater than 0.198983
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.9275 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution : 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.631723 |
|
||
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | 0.303506 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.631723 |
|
||
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.303506 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9912
|
||
|
||
Printed all single excitations greater than 0.010000
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
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= 0.598298
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.430229 11.707122
|
||
2 0.598338 16.281598
|
||
|
||
Converged root to diff. -0.000039 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -7.409618718728157
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7071 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.4027 %
|
||
|
||
Double Excitation Contribution : 10.5973 %
|
||
|
||
||T1||/||T2|| : 2.9045
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | 0.945529 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.073491 |
|
||
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.114239 |
|
||
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.155262 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | -0.131718 |
|
||
| 4 1 1 1 | 1 9 1 2 | 1 18 | 99 | 0.127490 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9850
|
||
|
||
Printed all single excitations greater than 0.189106
|
||
|
||
Printed all double excitations greater than 0.065107
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.2816 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.0138 %
|
||
|
||
Double Excitation Contribution : 98.9862 %
|
||
|
||
||T1||/||T2|| : 0.1012
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | -0.100684 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.552408 |
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.442569 |
|
||
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.251257 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.442569 |
|
||
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.243608 |
|
||
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.251257 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9448
|
||
|
||
Printed all single excitations greater than 0.020137
|
||
|
||
Printed all double excitations greater than 0.198984
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.430229
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.430231 11.707184
|
||
|
||
Converged root to diff. -0.000002 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -7.577725333105264
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7072 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.4033 %
|
||
|
||
Double Excitation Contribution : 10.5967 %
|
||
|
||
||T1||/||T2|| : 2.9046
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | 0.945533 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.073482 |
|
||
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.114232 |
|
||
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.155258 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | -0.131711 |
|
||
| 4 1 1 1 | 1 9 1 2 | 1 18 | 99 | 0.127500 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9850
|
||
|
||
Printed all single excitations greater than 0.189107
|
||
|
||
Printed all double excitations greater than 0.065105
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 202
|
||
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= 0.701938
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4310501210 11.7294704573
|
||
2 0.5814649670 15.8224666211
|
||
3 0.7005425800 19.0627333001
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.576906318473537
|
||
@@ 4 2 -7.426491472533093
|
||
@@ 4 3 -7.307413859501381
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7295 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9371 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0013 % / 2.0615 %
|
||
|
||
||T1||/||T2|| : 6.8903
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | 0.989632 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.060705 |
|
||
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.081849 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | 0.068275 |
|
||
| 4 1 1 1 | 1 9 1 2 | 1 18 | (-) 99 | -0.066877 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9994
|
||
|
||
|
||
Printed all single excitations greater than 0.197926
|
||
|
||
|
||
Printed all double excitations greater than 0.028725
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8225 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0040 % / 99.9960 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 5 5 | (-) 37 | -0.541602 |
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | 0.446923 |
|
||
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | -0.267546 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.446923 |
|
||
| 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | -0.284805 |
|
||
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.267546 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9576
|
||
|
||
|
||
Printed all single excitations greater than 0.001000
|
||
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0627 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1887 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0017 % / 99.8096 %
|
||
|
||
||T1||/||T2|| : 0.0435
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | 0.043442 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | 0.630072 |
|
||
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | -0.300231 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.630071 |
|
||
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | 0.300233 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9880
|
||
|
||
|
||
Printed all single excitations greater than 0.008688
|
||
|
||
|
||
Printed all double excitations greater than 0.199811
|
||
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= 0.700543
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.431050 11.729470
|
||
2 0.581466 15.822483
|
||
3 0.700543 19.062749
|
||
|
||
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 -7.307413288261358
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7295 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9371 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0013 % / 2.0615 %
|
||
|
||
||T1||/||T2|| : 6.8903
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | 0.989632 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.060705 |
|
||
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.081849 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | 0.068275 |
|
||
| 4 1 1 1 | 1 9 1 2 | 1 18 | (-) 99 | -0.066877 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9994
|
||
|
||
|
||
Printed all single excitations greater than 0.197926
|
||
|
||
|
||
Printed all double excitations greater than 0.028725
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8225 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0040 % / 99.9960 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 5 5 | (-) 37 | -0.541602 |
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | 0.446923 |
|
||
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | -0.267546 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.446923 |
|
||
| 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | -0.284805 |
|
||
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.267546 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9576
|
||
|
||
|
||
Printed all single excitations greater than 0.001000
|
||
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0627 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1887 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0017 % / 99.8096 %
|
||
|
||
||T1||/||T2|| : 0.0435
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | 0.043442 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | 0.630072 |
|
||
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | -0.300231 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.630071 |
|
||
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | 0.300233 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9880
|
||
|
||
|
||
Printed all single excitations greater than 0.008688
|
||
|
||
|
||
Printed all double excitations greater than 0.199811
|
||
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= 0.581466
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.431049 11.729430
|
||
2 0.581514 15.823804
|
||
|
||
Converged root to diff. -0.000049 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -7.426442313137160
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7294 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9371 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0013 % / 2.0615 %
|
||
|
||
||T1||/||T2|| : 6.8903
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | 0.989632 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.060705 |
|
||
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.081849 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | 0.068275 |
|
||
| 4 1 1 1 | 1 9 1 2 | 1 18 | (-) 99 | -0.066877 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9994
|
||
|
||
|
||
Printed all single excitations greater than 0.197926
|
||
|
||
|
||
Printed all double excitations greater than 0.028725
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8238 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0040 % / 99.9960 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 5 5 | (-) 37 | -0.541588 |
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | 0.446919 |
|
||
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | -0.267585 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.446918 |
|
||
| 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | -0.284775 |
|
||
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.267586 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9576
|
||
|
||
|
||
Printed all single excitations greater than 0.001000
|
||
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.431049
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.431047 11.729382
|
||
|
||
Converged root to diff. 0.000002 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -7.576909551956435
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7294 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9371 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0013 % / 2.0615 %
|
||
|
||
||T1||/||T2|| : 6.8903
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | 0.989632 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.060705 |
|
||
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.081849 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | 0.068275 |
|
||
| 4 1 1 1 | 1 9 1 2 | 1 18 | (-) 99 | -0.066877 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9994
|
||
|
||
|
||
Printed all single excitations greater than 0.197926
|
||
|
||
|
||
Printed all double excitations greater than 0.028725
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -7.9744110200
|
||
Total MP2 energy: -7.9993687107
|
||
Total CC2 energy: -7.9994779203
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.1467857 | 3.99424 | 32215.729 | 96.27 |
|
||
| ^1A1 | 2 | 0.2535691 | 6.89997 | 55651.975 | 97.25 |
|
||
| ^1A1 | 3 | 0.2879203 | 7.83471 | 63191.196 | 95.98 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.1276026 | 3.47224 | 28005.538 | 99.50 |
|
||
| ^3A1 | 2 | 0.2218384 | 6.03653 | 48687.891 | 99.40 |
|
||
| ^3A1 | 3 | 0.2881791 | 7.84175 | 63247.999 | 99.06 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.1843907 | 5.01753 | 40469.073 | 95.56 |
|
||
| ^1B1 | 2 | 0.2895807 | 7.87989 | 63555.617 | 96.11 |
|
||
| ^1B1 | 3 | 0.4555019 | 12.39484 | 99971.107 | 96.94 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1646453 | 4.48023 | 36135.468 | 99.44 |
|
||
| ^3B1 | 2 | 0.2770433 | 7.53873 | 60803.982 | 99.18 |
|
||
| ^3B1 | 3 | 0.4088609 | 11.12567 | 89734.600 | 99.40 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.1843907 | 5.01753 | 40469.073 | 95.56 |
|
||
| ^1B2 | 2 | 0.2895807 | 7.87989 | 63555.617 | 96.11 |
|
||
| ^1B2 | 3 | 0.4555019 | 12.39484 | 99971.107 | 96.94 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1646453 | 4.48023 | 36135.468 | 99.44 |
|
||
| ^3B2 | 2 | 0.2770433 | 7.53873 | 60803.982 | 99.18 |
|
||
| ^3B2 | 3 | 0.4088609 | 11.12567 | 89734.600 | 99.40 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.4423130 | 12.03595 | 97076.476 | 95.40 |
|
||
| ^1A2 | 2 | 0.7134577 | 19.41417 | 156585.859 | 0.22 |
|
||
| ^1A2 | 3 | 0.8510025 | 23.15696 | 186773.465 | 0.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.4405790 | 11.98876 | 96695.904 | 99.39 |
|
||
| ^3A2 | 2 | 0.7128000 | 19.39627 | 156441.515 | 0.00 |
|
||
| ^3A2 | 3 | 0.8510027 | 23.15696 | 186773.493 | 0.00 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -7.8526922582
|
||
2 ^1A1 -7.7459088602
|
||
3 ^1A1 -7.7115576421
|
||
1 ^3A1 -7.8718752997
|
||
2 ^3A1 -7.7776395642
|
||
3 ^3A1 -7.7112988306
|
||
1 ^1B1 -7.8150872539
|
||
2 ^1B1 -7.7098972182
|
||
3 ^1B1 -7.5439760350
|
||
1 ^3B1 -7.8348326138
|
||
2 ^3B1 -7.7224345894
|
||
3 ^3B1 -7.5906169948
|
||
1 ^1B2 -7.8150872539
|
||
2 ^1B2 -7.7098972182
|
||
3 ^1B2 -7.5439760350
|
||
1 ^3B2 -7.8348326138
|
||
2 ^3B2 -7.7224345894
|
||
3 ^3B2 -7.5906169948
|
||
1 ^1A2 -7.5571649479
|
||
2 ^1A2 -7.2860202444
|
||
3 ^1A2 -7.1484753899
|
||
1 ^3A2 -7.5588989595
|
||
2 ^3A2 -7.2866779235
|
||
3 ^3A2 -7.1484752612
|
||
|
||
|
||
Total SCF energy: -7.9744110200
|
||
Total RSTAR energy: -7.9994779203
|
||
Total CCSD energy: -8.0079379859
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.1377825 | 3.74925 | 30239.755 | 91.31 |
|
||
| ^1A1 | 2 | 0.2444237 | 6.65111 | 53644.790 | 93.01 |
|
||
| ^1A1 | 3 | 0.2812935 | 7.65439 | 61736.797 | 91.89 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.1246729 | 3.39252 | 27362.535 | 98.77 |
|
||
| ^3A1 | 2 | 0.2186833 | 5.95067 | 47995.427 | 98.57 |
|
||
| ^3A1 | 3 | 0.2808893 | 7.64339 | 61648.082 | 97.83 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.1753787 | 4.77230 | 38491.179 | 90.75 |
|
||
| ^1B1 | 2 | 0.2813449 | 7.65578 | 61748.057 | 91.45 |
|
||
| ^1B1 | 3 | 0.4458733 | 12.13283 | 97857.883 | 91.82 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1594111 | 4.33780 | 34986.683 | 98.34 |
|
||
| ^3B1 | 2 | 0.2708150 | 7.36925 | 59437.013 | 98.02 |
|
||
| ^3B1 | 3 | 0.4026289 | 10.95609 | 88366.831 | 98.21 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.1753787 | 4.77230 | 38491.179 | 90.75 |
|
||
| ^1B2 | 2 | 0.2813449 | 7.65578 | 61748.057 | 91.45 |
|
||
| ^1B2 | 3 | 0.4458733 | 12.13283 | 97857.883 | 91.82 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1594111 | 4.33780 | 34986.683 | 98.34 |
|
||
| ^3B2 | 2 | 0.2708150 | 7.36925 | 59437.013 | 98.02 |
|
||
| ^3B2 | 3 | 0.4026289 | 10.95609 | 88366.831 | 98.21 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.4302651 | 11.70811 | 94432.283 | 89.45 |
|
||
| ^1A2 | 2 | 0.5997055 | 16.31882 | 131620.137 | 1.00 |
|
||
| ^1A2 | 3 | 0.6969754 | 18.96566 | 152968.413 | 0.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.4310508 | 11.72949 | 94604.723 | 97.95 |
|
||
| ^3A2 | 2 | 0.5828935 | 15.86134 | 127930.342 | 0.00 |
|
||
| ^3A2 | 3 | 0.7019379 | 19.10070 | 154057.566 | 0.19 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -7.8701555242
|
||
2 ^1A1 -7.7635143336
|
||
3 ^1A1 -7.7266444391
|
||
1 ^3A1 -7.8832651022
|
||
2 ^3A1 -7.7892547288
|
||
3 ^3A1 -7.7270486522
|
||
1 ^1B1 -7.8325592694
|
||
2 ^1B1 -7.7265931334
|
||
3 ^1B1 -7.5620646610
|
||
1 ^3B1 -7.8485269292
|
||
2 ^3B1 -7.7371230240
|
||
3 ^3B1 -7.6053090755
|
||
1 ^1B2 -7.8325592694
|
||
2 ^1B2 -7.7265931334
|
||
3 ^1B2 -7.5620646610
|
||
1 ^3B2 -7.8485269292
|
||
2 ^3B2 -7.7371230240
|
||
3 ^3B2 -7.6053090755
|
||
1 ^1A2 -7.5776728430
|
||
2 ^1A2 -7.4082325118
|
||
3 ^1A2 -7.3109626059
|
||
1 ^3A2 -7.5768871461
|
||
2 ^3A2 -7.4250444518
|
||
3 ^3A2 -7.3060000585
|
||
|
||
|
||
Total SCF energy: -7.9744110200
|
||
Total RSTAR energy: -8.0079379859
|
||
Total CC3 energy: -8.0079564395
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.1377150 | 3.74742 | 30224.943 | 91.26 |
|
||
| ^1A1 | 2 | 0.2444226 | 6.65108 | 53644.557 | 92.98 |
|
||
| ^1A1 | 3 | 0.2812711 | 7.65378 | 61731.864 | 91.86 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.1247000 | 3.39326 | 27368.488 | 98.76 |
|
||
| ^3A1 | 2 | 0.2187039 | 5.95124 | 47999.965 | 98.56 |
|
||
| ^3A1 | 3 | 0.2808695 | 7.64285 | 61643.731 | 97.82 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.1753460 | 4.77141 | 38483.992 | 90.71 |
|
||
| ^1B1 | 2 | 0.2812996 | 7.65455 | 61738.126 | 91.42 |
|
||
| ^1B1 | 3 | 0.4458654 | 12.13262 | 97856.147 | 91.78 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1593976 | 4.33743 | 34983.728 | 98.33 |
|
||
| ^3B1 | 2 | 0.2707954 | 7.36872 | 59432.716 | 98.02 |
|
||
| ^3B1 | 3 | 0.4026180 | 10.95579 | 88364.444 | 98.20 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.1753460 | 4.77141 | 38483.992 | 90.71 |
|
||
| ^1B2 | 2 | 0.2812996 | 7.65455 | 61738.126 | 91.42 |
|
||
| ^1B2 | 3 | 0.4458654 | 12.13262 | 97856.147 | 91.78 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1593976 | 4.33743 | 34983.728 | 98.33 |
|
||
| ^3B2 | 2 | 0.2707954 | 7.36872 | 59432.716 | 98.02 |
|
||
| ^3B2 | 3 | 0.4026180 | 10.95579 | 88364.444 | 98.20 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.4302311 | 11.70718 | 94424.813 | 89.40 |
|
||
| ^1A2 | 2 | 0.5983377 | 16.28160 | 131319.949 | 1.01 |
|
||
| ^1A2 | 3 | 0.6955742 | 18.92754 | 152660.886 | 0.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.4310469 | 11.72938 | 94603.856 | 97.94 |
|
||
| ^3A2 | 2 | 0.5815141 | 15.82380 | 127627.597 | 0.00 |
|
||
| ^3A2 | 3 | 0.7005432 | 19.06275 | 153751.448 | 0.19 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -7.8702414630
|
||
2 ^1A1 -7.7635338505
|
||
3 ^1A1 -7.7266853689
|
||
1 ^3A1 -7.8832564303
|
||
2 ^3A1 -7.7892525049
|
||
3 ^3A1 -7.7270869313
|
||
1 ^1B1 -7.8326104706
|
||
2 ^1B1 -7.7266568371
|
||
3 ^1B1 -7.5620910212
|
||
1 ^3B1 -7.8485588437
|
||
2 ^3B1 -7.7371610600
|
||
3 ^3B1 -7.6053384062
|
||
1 ^1B2 -7.8326104706
|
||
2 ^1B2 -7.7266568371
|
||
3 ^1B2 -7.5620910212
|
||
1 ^3B2 -7.8485588437
|
||
2 ^3B2 -7.7371610600
|
||
3 ^3B2 -7.6053384062
|
||
1 ^1A2 -7.5777253331
|
||
2 ^1A2 -7.4096187187
|
||
3 ^1A2 -7.3123822565
|
||
1 ^3A2 -7.5769095520
|
||
2 ^3A2 -7.4264423131
|
||
3 ^3A2 -7.3074132883
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 174.490 25.932
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 17:20:49 2019
|
||
Host name : nazare064.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 2 minutes 55 seconds
|
||
Total wall time used in DALTON: 25.98 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 17:20:49 2019
|
||
Host name : nazare064.cluster
|