8118 lines
332 KiB
Plaintext
8118 lines
332 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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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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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)
|
||
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)
|
||
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 17:17:32 2019
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Host name : nazare086.cluster
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* Work memory size : 6400000000 = 47.684 gigabytes.
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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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||
|
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Compilation information
|
||
-----------------------
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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
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||
Git branch | master
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||
Configuration time | 2018-07-26 15:11:23.544354
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||
|
||
|
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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
|
||
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 1.000
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||
|
||
|
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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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*************** 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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Symmetry test threshold: 5.00E-06
|
||
|
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@ The molecule is centered at center of mass and rotated
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||
@ so principal axes of inertia are along coordinate axes.
|
||
|
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Symmetry class found: C(oo,v)
|
||
|
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Symmetry Independent Centres
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----------------------------
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||
3 : 0.00000000 0.00000000 -0.12560398 Isotope 1
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||
1 : 0.00000000 0.00000000 0.87439602 Isotope 1
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||
|
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The following elements were found: X Y
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||
|
||
|
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SYMGRP: Point group information
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||
-------------------------------
|
||
|
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@ Full point group is: C(oo,v)
|
||
@ Represented as: C2v
|
||
|
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@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
|
||
|
||
* The point group was generated by:
|
||
|
||
Reflection in the yz-plane
|
||
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
|
||
A2 | A2 B2 B1 A1
|
||
|
||
|
||
Isotopic Masses
|
||
---------------
|
||
|
||
Li 7.016005
|
||
H 1.007825
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||
|
||
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 -0.1256039821
|
||
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.8743960179
|
||
|
||
|
||
Symmetry Coordinates
|
||
--------------------
|
||
|
||
Number of coordinates in each symmetry: 2 2 2 0
|
||
|
||
Symmetry A1 ( 1)
|
||
|
||
1 Li z 3
|
||
2 H z 6
|
||
|
||
Symmetry B1 ( 2)
|
||
|
||
3 Li x 1
|
||
4 H x 4
|
||
|
||
Symmetry B2 ( 3)
|
||
|
||
5 Li y 2
|
||
6 H y 5
|
||
|
||
|
||
Interatomic separations (in Angstrom):
|
||
--------------------------------------
|
||
|
||
Li H
|
||
------ ------
|
||
Li : 0.000000
|
||
H : 0.529177 0.000000
|
||
|
||
|
||
Max interatomic separation is 0.5292 Angstrom ( 1.0000 Bohr)
|
||
between atoms 2 and 1, "H " and "Li ".
|
||
|
||
Min HX interatomic separation is 0.5292 Angstrom ( 1.0000 Bohr)
|
||
|
||
@ WARNING: Number of short HX and YX bond lengths: 1 0
|
||
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
|
||
@ WARNING: but "Angstrom" was not specified in .mol file
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: H Li 0.529177
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 0.246772 0.000000 1.000000 0.000000
|
||
IC 0.246772 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 2047960.77 MHz ( 68.312618 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 3.000000000000 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 0.49758407 1.26473248 4.21869344
|
||
|
||
|
||
|
||
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: 0.03 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
|
||
-2.635787 -0.448543 -0.147613 -0.072057
|
||
|
||
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 17:17:32 2019
|
||
Host name : nazare086.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 -7.14057055572 1.39D+00 -7.14D+00 2 0 0 0
|
||
Virial theorem: -V/T = 1.758560
|
||
@ MULPOP Li 0.39; H -0.39;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -7.24012005610 2.71D-01 -9.95D-02 2 0 0 0
|
||
Virial theorem: -V/T = 1.829789
|
||
@ MULPOP Li -0.85; H 0.85;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -7.24864345282 5.76D-02 -8.52D-03 2 0 0 0
|
||
Virial theorem: -V/T = 1.840070
|
||
@ MULPOP Li -1.13; H 1.13;
|
||
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -7.25016709231 2.81D-02 -1.52D-03 2 0 0 0
|
||
Virial theorem: -V/T = 1.840894
|
||
@ MULPOP Li -1.17; H 1.17;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -7.25083518147 8.33D-03 -6.68D-04 2 0 0 0
|
||
Virial theorem: -V/T = 1.840519
|
||
@ MULPOP Li -1.20; H 1.20;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -7.25091307506 1.81D-03 -7.79D-05 2 0 0 0
|
||
Virial theorem: -V/T = 1.840402
|
||
@ MULPOP Li -1.21; H 1.21;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -7.25091661563 1.80D-04 -3.54D-06 2 0 0 0
|
||
Virial theorem: -V/T = 1.840393
|
||
@ MULPOP Li -1.21; H 1.21;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -7.25091662195 4.99D-05 -6.32D-09 2 0 0 0
|
||
Virial theorem: -V/T = 1.840396
|
||
@ MULPOP Li -1.21; H 1.21;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -7.25091662325 4.44D-06 -1.30D-09 2 0 0 0
|
||
Virial theorem: -V/T = 1.840397
|
||
@ MULPOP Li -1.21; H 1.21;
|
||
-----------------------------------------------------------------------------
|
||
@ 10 -7.25091662326 6.95D-07 -1.10D-11 2 0 0 0
|
||
|
||
@ *** DIIS converged in 10 iterations !
|
||
@ Converged SCF energy, gradient: -7.250916623259 6.95D-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 -2.81033000 -0.27945850 -0.00484748 0.08679703 0.12394124
|
||
0.34902608 0.36255994 0.63162459 0.78475104 1.58875503
|
||
3.50204360
|
||
|
||
2 B1 0.04041262 0.14925100 0.36249968 1.43565902
|
||
|
||
3 B2 0.04041262 0.14925100 0.36249968 1.43565902
|
||
|
||
4 A2 0.36255994
|
||
|
||
E(LUMO) : -0.00484748 au (symmetry 1)
|
||
- E(HOMO) : -0.27945850 au (symmetry 1)
|
||
------------------------------------------
|
||
gap : 0.27461102 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.025 0.007
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep A1 in C2v )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -7.250916623259
|
||
@ Nuclear repulsion: 3.000000000000
|
||
@ Electronic energy: -10.250916623259
|
||
|
||
@ Final gradient norm: 0.000000694555
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 17:17:33 2019
|
||
Host name : nazare086.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 1.0613 0.1199 -0.0877 0.1275 0.1842 0.0860 -0.0000
|
||
2 Li :s 0.2265 1.3119 -0.2060 0.4297 0.9185 0.3640 -0.0000
|
||
3 Li :s -0.0549 -0.0874 0.8481 -0.4534 -1.6590 0.1229 0.0000
|
||
4 Li :pz 0.0762 0.6290 -0.4246 0.8122 -0.6353 -0.0224 -0.0000
|
||
5 Li :pz -0.0093 -0.1141 -0.3839 -1.1834 0.1878 0.0972 0.0000
|
||
6 Li :dxx -0.0062 -0.0704 -0.0254 -0.0470 0.1143 -0.3653 -0.5000
|
||
7 Li :dyy -0.0062 -0.0704 -0.0254 -0.0470 0.1143 -0.3653 0.5000
|
||
8 Li :dzz 0.0067 -0.0365 0.0032 -0.0029 0.1604 0.4930 0.0000
|
||
9 H :s 0.2061 0.8778 -0.3324 0.2972 0.1953 0.3087 0.0000
|
||
10 H :s -0.3628 -0.9467 0.3210 -0.4369 0.1942 -0.5381 0.0000
|
||
11 H :pz -0.0219 -0.0022 0.0161 -0.0301 -0.0458 -0.0160 0.0000
|
||
|
||
Orbital 8 9 10 11
|
||
1 Li :s 0.0242 -0.4611 -4.4969 5.5712
|
||
2 Li :s 1.4388 -1.6498 -13.2899 11.7235
|
||
3 Li :s 0.7788 0.4354 1.6804 -1.3365
|
||
4 Li :pz -0.6155 -0.0362 -2.8472 2.1171
|
||
5 Li :pz 0.1772 -0.2843 0.5322 -0.3810
|
||
6 Li :dxx -0.7424 -0.1979 1.7187 -1.5585
|
||
7 Li :dyy -0.7424 -0.1979 1.7187 -1.5585
|
||
8 Li :dzz -0.9089 -0.1020 1.0999 -1.3267
|
||
9 H :s 0.1824 -2.9224 -0.9405 -1.0192
|
||
10 H :s 0.8299 4.5663 7.8282 -5.3825
|
||
11 H :pz 0.1330 -0.0120 1.3361 0.8464
|
||
|
||
Molecular orbitals for symmetry species 2 (B1 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4
|
||
1 Li :px 0.1670 -1.2648 0.1037 -0.5957
|
||
2 Li :px 0.8818 0.9374 -0.0215 0.2694
|
||
3 Li :dxz -0.0616 0.0772 0.9937 -0.2614
|
||
4 H :px 0.0259 -0.0019 0.0077 1.1323
|
||
|
||
Molecular orbitals for symmetry species 3 (B2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4
|
||
1 Li :py 0.1670 -1.2648 0.1037 -0.5957
|
||
2 Li :py 0.8818 0.9374 -0.0215 0.2694
|
||
3 Li :dyz -0.0616 0.0772 0.9937 -0.2614
|
||
4 H :py 0.0259 -0.0019 0.0077 1.1323
|
||
|
||
Molecular orbitals for symmetry species 4 (A2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1
|
||
1 Li :dxy 1.0000
|
||
|
||
Total CPU time used in SIRIUS : 0.05 seconds
|
||
Total wall time used in SIRIUS : 0.01 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 17:17:33 2019
|
||
Host name : nazare086.cluster
|
||
|
||
NOTE: 1 informational messages have been issued.
|
||
Check output, result, and error files for "INFO".
|
||
|
||
NOTE: 1 warnings have been issued.
|
||
Check output, result, and error files for "WARNING".
|
||
|
||
|
||
.---------------------------------------.
|
||
| End of Wave Function Section (SIRIUS) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
.------------------------------------------.
|
||
| Starting in Coupled Cluster Section (CC) |
|
||
`------------------------------------------'
|
||
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* START OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 18
|
||
Number of t2 amplitudes : 246
|
||
Total number of amplitudes in ccsd : 264
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -7.2868915247832602
|
||
Iter. 1: Coupled cluster CC2 energy : -7.2868888316929494
|
||
Iter. 2: Coupled cluster CC2 energy : -7.2870626232765980
|
||
Iter. 3: Coupled cluster CC2 energy : -7.2870737756229511
|
||
Iter. 4: Coupled cluster CC2 energy : -7.2870692598066054
|
||
Iter. 5: Coupled cluster CC2 energy : -7.2870717478843350
|
||
Iter. 6: Coupled cluster CC2 energy : -7.2870718187465187
|
||
Iter. 7: Coupled cluster CC2 energy : -7.2870715630310396
|
||
Iter. 8: Coupled cluster CC2 energy : -7.2870715641307875
|
||
|
||
CC2 energy converged to within 0.10D-07 is -7.287071564131
|
||
Final 2-norm of the CC vector function: 1.46159056D-06
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -7.2509166233
|
||
|
||
Total MP2 energy: -7.2868915248
|
||
|
||
Total CC2 energy: -7.2870715641
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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 0.0752933267 2.0488356426
|
||
2 0.2150655183 5.8522304496
|
||
3 0.2294666626 6.2441055183
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.211778237383018
|
||
@@ 1 2 -7.072006045802331
|
||
@@ 1 3 -7.057604901569344
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.0488 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3447 %
|
||
|
||
Double Excitation Contribution : 2.6553 %
|
||
|
||
||T1||/||T2|| : 6.0548
|
||
|
||
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 | | 0.903683 |
|
||
| 1 1 | 2 2 | 11 | | -0.217281 |
|
||
| 1 1 | 3 2 | 12 | | 0.323845 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.094325 |
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.077832 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.055394 |
|
||
| 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | 0.038418 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9941
|
||
|
||
Printed all single excitations greater than 0.197327
|
||
|
||
Printed all double excitations greater than 0.032590
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.8522 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1238 %
|
||
|
||
Double Excitation Contribution : 2.8762 %
|
||
|
||
||T1||/||T2|| : 5.8110
|
||
|
||
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 | | 0.297780 |
|
||
| 1 1 | 2 2 | 11 | | 0.907118 |
|
||
| 1 1 | 3 2 | 12 | | -0.236670 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.060354 |
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.046238 |
|
||
| 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | 0.055810 |
|
||
| 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | 0.036259 |
|
||
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.084433 |
|
||
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.046850 |
|
||
| 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | 0.052345 |
|
||
| 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | -0.035138 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9955
|
||
|
||
Printed all single excitations greater than 0.197103
|
||
|
||
Printed all double excitations greater than 0.033919
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.2441 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7609 %
|
||
|
||
Double Excitation Contribution : 4.2391 %
|
||
|
||
||T1||/||T2|| : 4.7529
|
||
|
||
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 | | -0.242934 |
|
||
| 1 1 | 2 2 | 11 | | 0.310904 |
|
||
| 1 1 | 3 2 | 12 | | 0.891886 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.053338 |
|
||
| 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | -0.112617 |
|
||
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | 0.105668 |
|
||
| 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.054234 |
|
||
| 1 1 1 1 | 6 3 2 2 | 15 12 | 117 | 0.049098 |
|
||
| 1 1 1 1 | 7 3 2 2 | 16 12 | 132 | -0.045067 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9926
|
||
|
||
Printed all single excitations greater than 0.195715
|
||
|
||
Printed all double excitations greater than 0.041178
|
||
|
||
--------------------------
|
||
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 0.0459977852 1.2516634066
|
||
2 0.1900800510 5.1723412993
|
||
3 0.2220881903 6.0433270756
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.241073778904085
|
||
@@ 1 2 -7.096991513098534
|
||
@@ 1 3 -7.064983373797741
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.2517 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6892 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0068 % / 0.3040 %
|
||
|
||
||T1||/||T2|| : 17.9090
|
||
|
||
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 | | 0.880830 |
|
||
| 1 1 | 2 2 | 11 | | -0.362620 |
|
||
| 1 1 | 3 2 | 12 | | 0.247331 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.020179 |
|
||
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.014023 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.029902 |
|
||
| 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | 0.018795 |
|
||
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.018706 |
|
||
| 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | 0.011331 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
|
||
Printed all single excitations greater than 0.199689
|
||
|
||
|
||
Printed all double excitations greater than 0.011150
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.1723 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3185 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0029 % / 0.6786 %
|
||
|
||
||T1||/||T2|| : 12.0725
|
||
|
||
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 | | 0.256538 |
|
||
| 1 1 | 2 2 | 11 | | 0.856417 |
|
||
| 1 1 | 3 2 | 12 | | 0.407857 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.056934 |
|
||
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.022042 |
|
||
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.020576 |
|
||
| 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | 0.029361 |
|
||
| 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | -0.025496 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9855
|
||
|
||
|
||
Printed all single excitations greater than 0.199317
|
||
|
||
|
||
Printed all double excitations greater than 0.016510
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0433 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1599 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0051 % / 0.8350 %
|
||
|
||
||T1||/||T2|| : 10.8643
|
||
|
||
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 | | -0.372234 |
|
||
| 1 1 | 2 2 | 11 | | -0.294770 |
|
||
| 1 1 | 3 2 | 12 | | 0.868018 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.047191 |
|
||
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.033970 |
|
||
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | -0.039700 |
|
||
| 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.030014 |
|
||
| 1 1 1 1 | 6 3 2 2 | 15 12 | (-) 117 | 0.026159 |
|
||
| 1 1 1 1 | 7 3 2 2 | 16 12 | (-) 132 | -0.018441 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9929
|
||
|
||
|
||
Printed all single excitations greater than 0.199158
|
||
|
||
|
||
Printed all double excitations greater than 0.018331
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.1369327680 3.7261301608
|
||
2 0.2359188276 6.4196778600
|
||
3 0.4179995595 11.3743466141
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.150138796136789
|
||
@@ 2 2 -7.051152736536327
|
||
@@ 2 3 -6.869072004595989
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7261 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6714 %
|
||
|
||
Double Excitation Contribution : 4.3286 %
|
||
|
||
||T1||/||T2|| : 4.7013
|
||
|
||
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 | | 0.869813 |
|
||
| 2 1 | 2 2 | 6 | | -0.447017 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.115250 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.088306 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.074375 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.051961 |
|
||
| 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.043531 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.049782 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.045964 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9961
|
||
|
||
Printed all single excitations greater than 0.195623
|
||
|
||
Printed all double excitations greater than 0.041611
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.4197 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2046 %
|
||
|
||
Double Excitation Contribution : 3.7954 %
|
||
|
||
||T1||/||T2|| : 5.0346
|
||
|
||
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 | | 0.441950 |
|
||
| 2 1 | 2 2 | 6 | | 0.874879 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.069177 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.065108 |
|
||
| 2 1 1 1 | 4 2 1 2 | 4 11 | 84 | 0.057228 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.042781 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.087216 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.065604 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.067703 |
|
||
| 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.041334 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9965
|
||
|
||
Printed all single excitations greater than 0.196168
|
||
|
||
Printed all double excitations greater than 0.038964
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3743 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5963 %
|
||
|
||
Double Excitation Contribution : 3.4037 %
|
||
|
||
||T1||/||T2|| : 5.3273
|
||
|
||
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 | | -0.982140 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.078966 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.063889 |
|
||
| 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.063014 |
|
||
| 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.067767 |
|
||
| 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | -0.043769 |
|
||
| 2 1 1 1 | 3 7 1 2 | 3 16 | 123 | -0.059408 |
|
||
| 2 1 1 1 | 4 7 1 2 | 4 16 | 124 | 0.061003 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9963
|
||
|
||
Printed all single excitations greater than 0.196567
|
||
|
||
Printed all double excitations greater than 0.036898
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.0921077038 2.5063781175
|
||
2 0.2229555224 6.0669283819
|
||
3 0.3717299303 10.1152859557
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.194963860303706
|
||
@@ 2 2 -7.064116041726161
|
||
@@ 2 3 -6.915341633831914
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.5064 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6733 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0040 % / 0.3227 %
|
||
|
||
||T1||/||T2|| : 17.4662
|
||
|
||
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 | | 0.761247 |
|
||
| 2 1 | 2 2 | 6 | | -0.623966 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.026317 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.024533 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.017830 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.018591 |
|
||
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.015566 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9854
|
||
|
||
|
||
Printed all single excitations greater than 0.199673
|
||
|
||
|
||
Printed all double excitations greater than 0.011432
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0669 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0987 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0037 % / 0.8977 %
|
||
|
||
||T1||/||T2|| : 10.4855
|
||
|
||
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 | | 0.634867 |
|
||
| 2 1 | 2 2 | 6 | | 0.758709 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.043200 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.038083 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.025421 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.026031 |
|
||
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.021526 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.035944 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.029929 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.020217 |
|
||
| 2 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | -0.019939 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9934
|
||
|
||
|
||
Printed all single excitations greater than 0.199097
|
||
|
||
|
||
Printed all double excitations greater than 0.018988
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1153 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5148 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0041 % / 0.4812 %
|
||
|
||
||T1||/||T2|| : 14.3210
|
||
|
||
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 | | -0.979626 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | -0.040077 |
|
||
| 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | 0.030571 |
|
||
| 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.025446 |
|
||
| 2 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | 0.019404 |
|
||
| 2 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | -0.017155 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9816
|
||
|
||
|
||
Printed all single excitations greater than 0.199514
|
||
|
||
|
||
Printed all double excitations greater than 0.013932
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.1369327680 3.7261301608
|
||
2 0.2359188276 6.4196778600
|
||
3 0.4179995595 11.3743466141
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.150138796136788
|
||
@@ 3 2 -7.051152736536325
|
||
@@ 3 3 -6.869072004595989
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7261 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6714 %
|
||
|
||
Double Excitation Contribution : 4.3286 %
|
||
|
||
||T1||/||T2|| : 4.7013
|
||
|
||
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 | | 0.869813 |
|
||
| 3 1 | 2 2 | 6 | | -0.447017 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.115250 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.088306 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.074375 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.051961 |
|
||
| 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.043531 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.049782 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.045964 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9961
|
||
|
||
Printed all single excitations greater than 0.195623
|
||
|
||
Printed all double excitations greater than 0.041611
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.4197 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2046 %
|
||
|
||
Double Excitation Contribution : 3.7954 %
|
||
|
||
||T1||/||T2|| : 5.0346
|
||
|
||
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 | | 0.441950 |
|
||
| 3 1 | 2 2 | 6 | | 0.874879 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.069177 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.065108 |
|
||
| 3 1 1 1 | 4 2 1 2 | 4 11 | 84 | 0.057228 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.042781 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.087216 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.065604 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.067703 |
|
||
| 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.041334 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9965
|
||
|
||
Printed all single excitations greater than 0.196168
|
||
|
||
Printed all double excitations greater than 0.038964
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3743 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5963 %
|
||
|
||
Double Excitation Contribution : 3.4037 %
|
||
|
||
||T1||/||T2|| : 5.3273
|
||
|
||
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 | | -0.982140 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.078966 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.063889 |
|
||
| 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.063014 |
|
||
| 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.067767 |
|
||
| 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | -0.043769 |
|
||
| 3 1 1 1 | 3 7 1 2 | 3 16 | 123 | -0.059408 |
|
||
| 3 1 1 1 | 4 7 1 2 | 4 16 | 124 | 0.061003 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9963
|
||
|
||
Printed all single excitations greater than 0.196567
|
||
|
||
Printed all double excitations greater than 0.036898
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.0921077038 2.5063781175
|
||
2 0.2229555224 6.0669283819
|
||
3 0.3717299303 10.1152859557
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.194963860303707
|
||
@@ 3 2 -7.064116041726160
|
||
@@ 3 3 -6.915341633831915
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.5064 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6733 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0040 % / 0.3227 %
|
||
|
||
||T1||/||T2|| : 17.4662
|
||
|
||
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 | | 0.761247 |
|
||
| 3 1 | 2 2 | 6 | | -0.623966 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.026317 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.024533 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.017830 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.018591 |
|
||
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.015566 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9854
|
||
|
||
|
||
Printed all single excitations greater than 0.199673
|
||
|
||
|
||
Printed all double excitations greater than 0.011432
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0669 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0987 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0037 % / 0.8977 %
|
||
|
||
||T1||/||T2|| : 10.4855
|
||
|
||
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 | | 0.634867 |
|
||
| 3 1 | 2 2 | 6 | | 0.758709 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.043200 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.038083 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.025421 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.026031 |
|
||
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.021526 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.035944 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.029929 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.020217 |
|
||
| 3 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | -0.019939 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9934
|
||
|
||
|
||
Printed all single excitations greater than 0.199097
|
||
|
||
|
||
Printed all double excitations greater than 0.018988
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1153 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5148 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0041 % / 0.4812 %
|
||
|
||
||T1||/||T2|| : 14.3210
|
||
|
||
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 | | -0.979626 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | -0.040077 |
|
||
| 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | 0.030571 |
|
||
| 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.025446 |
|
||
| 3 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | 0.019404 |
|
||
| 3 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | -0.017155 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9816
|
||
|
||
|
||
Printed all single excitations greater than 0.199514
|
||
|
||
|
||
Printed all double excitations greater than 0.013932
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 39
|
||
Start vector guessed from diagonal
|
||
... selected element no. 2
|
||
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 0.3914518996 10.6519480386
|
||
2 0.6416019627 17.4588775173
|
||
3 0.7485806263 20.3699150356
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -6.895619664570907
|
||
@@ 4 2 -6.645469601414200
|
||
@@ 4 3 -6.538490937785121
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6519 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1445 %
|
||
|
||
Double Excitation Contribution : 5.8555 %
|
||
|
||
||T1||/||T2|| : 4.0097
|
||
|
||
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 | | 0.970274 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.089168 |
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.074715 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.074715 |
|
||
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.081964 |
|
||
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.099186 |
|
||
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.078580 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.084253 |
|
||
| 4 1 1 1 | 1 8 1 2 | 1 17 | 97 | 0.051861 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9965
|
||
|
||
Printed all single excitations greater than 0.194056
|
||
|
||
Printed all double excitations greater than 0.048396
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.4589 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.6588 %
|
||
|
||
Double Excitation Contribution : 99.3412 %
|
||
|
||
||T1||/||T2|| : 0.0814
|
||
|
||
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 | | 0.081165 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | 0.995851 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9992
|
||
|
||
Printed all single excitations greater than 0.016233
|
||
|
||
Printed all double excitations greater than 0.199340
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3699 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 | -0.707108 |
|
||
| 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.139
|
||
Start vector guessed from diagonal
|
||
... selected element no. 2
|
||
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 0.3852114881 10.4821378045
|
||
2 0.6397422443 17.4082720051
|
||
3 0.7485838300 20.3700022117
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -6.901860076042558
|
||
@@ 4 2 -6.647329319825205
|
||
@@ 4 3 -6.538487734123887
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.4821 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5437 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0037 % / 0.4526 %
|
||
|
||
||T1||/||T2|| : 14.7699
|
||
|
||
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 | | 0.997711 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.037257 |
|
||
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.032210 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.027022 |
|
||
| 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | -0.021697 |
|
||
| 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.021392 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9998
|
||
|
||
|
||
Printed all single excitations greater than 0.199543
|
||
|
||
|
||
Printed all double excitations greater than 0.013510
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.4083 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 : 20.3700 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0036 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 99.9964 %
|
||
|
||
||T1||/||T2|| : 0.0060
|
||
|
||
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 | | -0.006034 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.999981 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 1.0000
|
||
|
||
|
||
Printed all single excitations greater than 0.001207
|
||
|
||
|
||
Printed all double excitations greater than 0.199996
|
||
|
||
|
||
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 : -7.2870715641307875
|
||
Iter. 1: Coupled cluster CCSD energy : -7.2956458271686122
|
||
Iter. 2: Coupled cluster CCSD energy : -7.3001995858086959
|
||
Iter. 3: Coupled cluster CCSD energy : -7.3004252588747125
|
||
Iter. 4: Coupled cluster CCSD energy : -7.3005937545429171
|
||
Iter. 5: Coupled cluster CCSD energy : -7.3005985280659589
|
||
Iter. 6: Coupled cluster CCSD energy : -7.3006333436728141
|
||
Iter. 7: Coupled cluster CCSD energy : -7.3006430496110042
|
||
Iter. 8: Coupled cluster CCSD energy : -7.3006395897512917
|
||
Iter. 9: Coupled cluster CCSD energy : -7.3006400650323826
|
||
Iter. 10: Coupled cluster CCSD energy : -7.3006402789815743
|
||
Iter. 11: Coupled cluster CCSD energy : -7.3006403290826656
|
||
Iter. 12: Coupled cluster CCSD energy : -7.3006403272326024
|
||
|
||
CCSD energy converged to within 0.10D-07 is -7.300640327233
|
||
Final 2-norm of the CC vector function: 9.74791527D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -7.2509166233
|
||
|
||
Total RSTAR energy: -7.2870715641
|
||
|
||
Total CCSD energy: -7.3006403272
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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 0.0683742133 1.8605569869
|
||
2 0.2088902903 5.6841939477
|
||
3 0.2201692310 5.9911095367
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.232266113978860
|
||
@@ 1 2 -7.091750036911392
|
||
@@ 1 3 -7.080471096204367
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.8606 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.4136 %
|
||
|
||
Double Excitation Contribution : 10.5864 %
|
||
|
||
||T1||/||T2|| : 2.9062
|
||
|
||
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 | | 0.868561 |
|
||
| 1 1 | 2 2 | 11 | | -0.206480 |
|
||
| 1 1 | 3 2 | 12 | | 0.304950 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.180853 |
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.179817 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.124424 |
|
||
| 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.077484 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9882
|
||
|
||
Printed all single excitations greater than 0.189118
|
||
|
||
Printed all double excitations greater than 0.065074
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.6842 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.7546 %
|
||
|
||
Double Excitation Contribution : 9.2454 %
|
||
|
||
||T1||/||T2|| : 3.1331
|
||
|
||
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 | | 0.237496 |
|
||
| 1 1 | 2 2 | 11 | | 0.919841 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.069625 |
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.135826 |
|
||
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.171572 |
|
||
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.098385 |
|
||
| 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | 0.085166 |
|
||
| 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | -0.107251 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9918
|
||
|
||
Printed all single excitations greater than 0.190530
|
||
|
||
Printed all double excitations greater than 0.060812
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9911 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.9501 %
|
||
|
||
Double Excitation Contribution : 13.0499 %
|
||
|
||
||T1||/||T2|| : 2.5813
|
||
|
||
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 | | -0.261836 |
|
||
| 1 1 | 3 2 | 12 | | 0.883165 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | 0.081117 |
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.116627 |
|
||
| 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | -0.196446 |
|
||
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | 0.162972 |
|
||
| 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.111114 |
|
||
| 1 1 1 1 | 6 3 2 2 | 15 12 | 117 | 0.076822 |
|
||
| 1 1 1 1 | 7 3 2 2 | 16 12 | 132 | -0.106359 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9815
|
||
|
||
Printed all single excitations greater than 0.186494
|
||
|
||
Printed all double excitations greater than 0.072249
|
||
|
||
--------------------------
|
||
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 0.0500100134 1.3608416896
|
||
2 0.1855224138 5.0483216823
|
||
3 0.2165707609 5.8931901831
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.250630313810080
|
||
@@ 1 2 -7.115117913403299
|
||
@@ 1 3 -7.084069566348860
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.3608 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1601 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0080 % / 0.8320 %
|
||
|
||
||T1||/||T2|| : 10.8655
|
||
|
||
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 | | 0.886020 |
|
||
| 1 1 | 2 2 | 11 | | -0.343012 |
|
||
| 1 1 | 3 2 | 12 | | 0.253291 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.039460 |
|
||
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.021846 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.047848 |
|
||
| 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | 0.030474 |
|
||
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.033705 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9865
|
||
|
||
|
||
Printed all single excitations greater than 0.199158
|
||
|
||
|
||
Printed all double excitations greater than 0.018329
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.0483 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1235 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0018 % / 2.8747 %
|
||
|
||
||T1||/||T2|| : 5.8107
|
||
|
||
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 | | 0.220003 |
|
||
| 1 1 | 2 2 | 11 | | 0.870476 |
|
||
| 1 1 | 3 2 | 12 | | 0.373226 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.122954 |
|
||
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.044663 |
|
||
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | -0.036702 |
|
||
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.044337 |
|
||
| 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | 0.037708 |
|
||
| 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | -0.053844 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9850
|
||
|
||
|
||
Printed all single excitations greater than 0.197102
|
||
|
||
|
||
Printed all double excitations greater than 0.033921
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.8932 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9435 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0043 % / 3.0523 %
|
||
|
||
||T1||/||T2|| : 5.6318
|
||
|
||
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 | | -0.357181 |
|
||
| 1 1 | 2 2 | 11 | | -0.273794 |
|
||
| 1 1 | 3 2 | 12 | | 0.869125 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.074287 |
|
||
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.091547 |
|
||
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | 0.038612 |
|
||
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | -0.075100 |
|
||
| 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.056027 |
|
||
| 1 1 1 1 | 6 3 2 2 | 15 12 | (-) 117 | 0.037869 |
|
||
| 1 1 1 1 | 7 3 2 2 | 16 12 | (-) 132 | -0.046709 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9928
|
||
|
||
|
||
Printed all single excitations greater than 0.196920
|
||
|
||
|
||
Printed all double excitations greater than 0.034966
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.1261078762 3.4315698711
|
||
2 0.2293042622 6.2396863802
|
||
3 0.3710822305 10.0976611464
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.174532451034844
|
||
@@ 2 2 -7.071336065013457
|
||
@@ 2 3 -6.929558096778346
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.4316 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 85.3688 %
|
||
|
||
Double Excitation Contribution : 14.6312 %
|
||
|
||
||T1||/||T2|| : 2.4155
|
||
|
||
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 | | 0.819791 |
|
||
| 2 1 | 2 2 | 6 | | -0.425891 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.214382 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.170330 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.119690 |
|
||
| 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.107183 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.128571 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.086470 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9891
|
||
|
||
Printed all single excitations greater than 0.184790
|
||
|
||
Printed all double excitations greater than 0.076502
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.2397 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.6004 %
|
||
|
||
Double Excitation Contribution : 12.3996 %
|
||
|
||
||T1||/||T2|| : 2.6580
|
||
|
||
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 | | 0.431777 |
|
||
| 2 1 | 2 2 | 6 | | 0.829650 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.092810 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.100830 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.201305 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.139775 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.120528 |
|
||
| 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.091624 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9882
|
||
|
||
Printed all single excitations greater than 0.187190
|
||
|
||
Printed all double excitations greater than 0.070426
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0977 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 9.1257 %
|
||
|
||
Double Excitation Contribution : 90.8743 %
|
||
|
||
||T1||/||T2|| : 0.3169
|
||
|
||
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 | | 0.191496 |
|
||
| 2 1 | 2 2 | 6 | | -0.190703 |
|
||
| 2 1 | 3 2 | 7 | | 0.127927 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.531307 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.213914 |
|
||
| 2 1 1 1 | 4 2 1 2 | 4 11 | 84 | 0.202638 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.535092 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.194596 |
|
||
| 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.324426 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9423
|
||
|
||
Printed all single excitations greater than 0.060417
|
||
|
||
Printed all double excitations greater than 0.190656
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.0934683142 2.5434022100
|
||
2 0.2168921106 5.9019345547
|
||
3 0.3217966064 8.7565310944
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.207172013002439
|
||
@@ 2 2 -7.083748216594633
|
||
@@ 2 3 -6.978843720827347
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.5434 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2510 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0041 % / 1.7448 %
|
||
|
||
||T1||/||T2|| : 7.4951
|
||
|
||
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 | | 0.771668 |
|
||
| 2 1 | 2 2 | 6 | | -0.602111 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.071426 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.059886 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.039110 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.029959 |
|
||
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.037866 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.043040 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.033028 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9867
|
||
|
||
|
||
Printed all single excitations greater than 0.198243
|
||
|
||
|
||
Printed all double excitations greater than 0.026450
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9019 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8033 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0027 % / 3.1939 %
|
||
|
||
||T1||/||T2|| : 5.5030
|
||
|
||
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 | | 0.591319 |
|
||
| 2 1 | 2 2 | 6 | | 0.778575 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.084199 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.071456 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.045975 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.036283 |
|
||
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.054012 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.072541 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.060895 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.038791 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9924
|
||
|
||
|
||
Printed all single excitations greater than 0.196777
|
||
|
||
|
||
Printed all double excitations greater than 0.035758
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7565 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 11.7076 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0214 % / 88.2709 %
|
||
|
||
||T1||/||T2|| : 0.3641
|
||
|
||
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 | | 0.296796 |
|
||
| 2 1 | 2 2 | 6 | | -0.152586 |
|
||
| 2 1 | 3 2 | 7 | | -0.071548 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.512729 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.245962 |
|
||
| 2 1 1 1 | 4 2 1 2 | 4 11 | (-) 84 | -0.197717 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.545410 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.252642 |
|
||
| 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | -0.223856 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9436
|
||
|
||
|
||
Printed all single excitations greater than 0.068433
|
||
|
||
|
||
Printed all double excitations greater than 0.187928
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.1261078762 3.4315698711
|
||
2 0.2293042622 6.2396863802
|
||
3 0.3710822305 10.0976611464
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.174532451034843
|
||
@@ 3 2 -7.071336065013460
|
||
@@ 3 3 -6.929558096778349
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.4316 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 85.3688 %
|
||
|
||
Double Excitation Contribution : 14.6312 %
|
||
|
||
||T1||/||T2|| : 2.4155
|
||
|
||
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 | | 0.819791 |
|
||
| 3 1 | 2 2 | 6 | | -0.425891 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.214382 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.170330 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.119690 |
|
||
| 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.107183 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.128571 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.086470 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9891
|
||
|
||
Printed all single excitations greater than 0.184790
|
||
|
||
Printed all double excitations greater than 0.076502
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.2397 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.6004 %
|
||
|
||
Double Excitation Contribution : 12.3996 %
|
||
|
||
||T1||/||T2|| : 2.6580
|
||
|
||
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 | | 0.431777 |
|
||
| 3 1 | 2 2 | 6 | | 0.829650 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.092810 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.100830 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.201305 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.139775 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.120528 |
|
||
| 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.091624 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9882
|
||
|
||
Printed all single excitations greater than 0.187190
|
||
|
||
Printed all double excitations greater than 0.070426
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0977 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 9.1257 %
|
||
|
||
Double Excitation Contribution : 90.8743 %
|
||
|
||
||T1||/||T2|| : 0.3169
|
||
|
||
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 | | 0.191496 |
|
||
| 3 1 | 2 2 | 6 | | -0.190703 |
|
||
| 3 1 | 3 2 | 7 | | 0.127927 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.531307 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.213914 |
|
||
| 3 1 1 1 | 4 2 1 2 | 4 11 | 84 | 0.202638 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.535092 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.194596 |
|
||
| 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.324426 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9423
|
||
|
||
Printed all single excitations greater than 0.060417
|
||
|
||
Printed all double excitations greater than 0.190656
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.0934683142 2.5434022100
|
||
2 0.2168921106 5.9019345547
|
||
3 0.3217966064 8.7565310944
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.207172013002438
|
||
@@ 3 2 -7.083748216594634
|
||
@@ 3 3 -6.978843720827347
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.5434 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2510 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0041 % / 1.7448 %
|
||
|
||
||T1||/||T2|| : 7.4951
|
||
|
||
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 | | 0.771668 |
|
||
| 3 1 | 2 2 | 6 | | -0.602111 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.071426 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.059886 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.039110 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.029959 |
|
||
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.037866 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.043040 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.033028 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9867
|
||
|
||
|
||
Printed all single excitations greater than 0.198243
|
||
|
||
|
||
Printed all double excitations greater than 0.026450
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9019 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8033 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0027 % / 3.1939 %
|
||
|
||
||T1||/||T2|| : 5.5030
|
||
|
||
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 | | 0.591319 |
|
||
| 3 1 | 2 2 | 6 | | 0.778575 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.084199 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.071456 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.045975 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.036283 |
|
||
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.054012 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.072541 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.060895 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.038791 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9924
|
||
|
||
|
||
Printed all single excitations greater than 0.196777
|
||
|
||
|
||
Printed all double excitations greater than 0.035758
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7565 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 11.7076 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0214 % / 88.2709 %
|
||
|
||
||T1||/||T2|| : 0.3641
|
||
|
||
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 | | 0.296796 |
|
||
| 3 1 | 2 2 | 6 | | -0.152586 |
|
||
| 3 1 | 3 2 | 7 | | -0.071548 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.512729 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.245962 |
|
||
| 3 1 1 1 | 4 2 1 2 | 4 11 | (-) 84 | -0.197717 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.545410 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.252642 |
|
||
| 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | -0.223856 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9436
|
||
|
||
|
||
Printed all single excitations greater than 0.068433
|
||
|
||
|
||
Printed all double excitations greater than 0.187928
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.3419499445 9.3049313212
|
||
2 0.4188807155 11.3983240875
|
||
3 0.5026939627 13.6789985598
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -6.958690382702120
|
||
@@ 4 2 -6.881759611737753
|
||
@@ 4 3 -6.797946364505637
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3049 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 43.3594 %
|
||
|
||
Double Excitation Contribution : 56.6406 %
|
||
|
||
||T1||/||T2|| : 0.8749
|
||
|
||
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 | | 0.658473 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.325264 |
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.351172 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.351172 |
|
||
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.343911 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9509
|
||
|
||
Printed all single excitations greater than 0.131696
|
||
|
||
Printed all double excitations greater than 0.150520
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3983 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 40.7209 %
|
||
|
||
Double Excitation Contribution : 59.2791 %
|
||
|
||
||T1||/||T2|| : 0.8288
|
||
|
||
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 | | 0.638129 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | 0.365741 |
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.327177 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.327177 |
|
||
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | 0.209512 |
|
||
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.291902 |
|
||
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.208597 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.169554 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9780
|
||
|
||
Printed all single excitations greater than 0.127626
|
||
|
||
Printed all double excitations greater than 0.153986
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6790 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 | -0.671990 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.671990 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9503
|
||
|
||
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 0.3605432830 9.8108817968
|
||
2 0.3784955538 10.2993879363
|
||
3 0.5075547448 13.8112671685
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -6.940097044277675
|
||
@@ 4 2 -6.922144773427889
|
||
@@ 4 3 -6.793085582428022
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.8109 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0155 % / 99.9845 %
|
||
|
||
||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 | 0.464386 |
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.481522 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.481522 |
|
||
| 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | 0.446469 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9374
|
||
|
||
|
||
Printed all single excitations greater than 0.001000
|
||
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.2994 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0178 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0028 % / 2.9794 %
|
||
|
||
||T1||/||T2|| : 5.7037
|
||
|
||
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 | | 0.984972 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.109596 |
|
||
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.088622 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.060391 |
|
||
| 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | -0.037143 |
|
||
| 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.054818 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9990
|
||
|
||
|
||
Printed all single excitations greater than 0.196995
|
||
|
||
|
||
Printed all double excitations greater than 0.034538
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8113 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.8520 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0076 % / 99.1404 %
|
||
|
||
||T1||/||T2|| : 0.0927
|
||
|
||
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 | | -0.092306 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.668173 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.668166 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9494
|
||
|
||
|
||
Printed all single excitations greater than 0.018461
|
||
|
||
|
||
Printed all double excitations greater than 0.199146
|
||
|
||
|
||
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 : -7.3006403272326024
|
||
Iter. 1: Coupled cluster CC3 energy : -7.3007773354725884
|
||
Iter. 2: Coupled cluster CC3 energy : -7.3008233644843816
|
||
Iter. 3: Coupled cluster CC3 energy : -7.3008455970006452
|
||
Iter. 4: Coupled cluster CC3 energy : -7.3008499718017452
|
||
Iter. 5: Coupled cluster CC3 energy : -7.3008514074264390
|
||
Iter. 6: Coupled cluster CC3 energy : -7.3008511133428202
|
||
Iter. 7: Coupled cluster CC3 energy : -7.3008511975408279
|
||
Iter. 8: Coupled cluster CC3 energy : -7.3008512838828254
|
||
Iter. 9: Coupled cluster CC3 energy : -7.3008513006715061
|
||
Iter. 10: Coupled cluster CC3 energy : -7.3008513134507265
|
||
Iter. 11: Coupled cluster CC3 energy : -7.3008513144002976
|
||
|
||
CC3 energy converged to within 0.10D-07 is -7.300851314400
|
||
Final 2-norm of the CC vector function: 1.02447155D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -7.2509166233
|
||
|
||
Total RSTAR energy: -7.3006403272
|
||
|
||
Total CC3 energy: -7.3008513144
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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= 0.220169
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0676707719 1.8414153730
|
||
2 0.2084708987 5.6727817220
|
||
3 0.2197047765 5.9784710864
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.233180542535133
|
||
@@ 1 2 -7.092380415669804
|
||
@@ 1 3 -7.081146537888953
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.8414 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.9924 %
|
||
|
||
Double Excitation Contribution : 11.0076 %
|
||
|
||
||T1||/||T2|| : 2.8433
|
||
|
||
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 | | 0.866469 |
|
||
| 1 1 | 2 2 | 11 | | -0.206740 |
|
||
| 1 1 | 3 2 | 12 | | 0.303865 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.185268 |
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.183854 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.126331 |
|
||
| 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.078424 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9880
|
||
|
||
Printed all single excitations greater than 0.188672
|
||
|
||
Printed all double excitations greater than 0.066355
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.6728 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.4450 %
|
||
|
||
Double Excitation Contribution : 9.5550 %
|
||
|
||
||T1||/||T2|| : 3.0766
|
||
|
||
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 | | 0.236285 |
|
||
| 1 1 | 2 2 | 11 | | 0.918894 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.070625 |
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.140492 |
|
||
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.174813 |
|
||
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.099514 |
|
||
| 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | 0.085582 |
|
||
| 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | -0.108667 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9922
|
||
|
||
Printed all single excitations greater than 0.190205
|
||
|
||
Printed all double excitations greater than 0.061822
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9785 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.5518 %
|
||
|
||
Double Excitation Contribution : 13.4482 %
|
||
|
||
||T1||/||T2|| : 2.5369
|
||
|
||
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 | | -0.260715 |
|
||
| 1 1 | 3 2 | 12 | | 0.881438 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | 0.083236 |
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.119503 |
|
||
| 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | -0.200302 |
|
||
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | 0.164829 |
|
||
| 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.112266 |
|
||
| 1 1 1 1 | 6 3 2 2 | 15 12 | 117 | 0.076647 |
|
||
| 1 1 1 1 | 7 3 2 2 | 16 12 | 132 | -0.106916 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9815
|
||
|
||
Printed all single excitations greater than 0.186066
|
||
|
||
Printed all double excitations greater than 0.073344
|
||
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= 0.219705
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.067671 1.841417
|
||
2 0.208471 5.672783
|
||
3 0.219705 5.978472
|
||
|
||
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 -7.081146486408772
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.8414 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.9924 %
|
||
|
||
Double Excitation Contribution : 11.0076 %
|
||
|
||
||T1||/||T2|| : 2.8433
|
||
|
||
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 | | 0.866469 |
|
||
| 1 1 | 2 2 | 11 | | -0.206740 |
|
||
| 1 1 | 3 2 | 12 | | 0.303865 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.185268 |
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.183854 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.126331 |
|
||
| 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.078424 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9880
|
||
|
||
Printed all single excitations greater than 0.188672
|
||
|
||
Printed all double excitations greater than 0.066355
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.6728 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.4450 %
|
||
|
||
Double Excitation Contribution : 9.5550 %
|
||
|
||
||T1||/||T2|| : 3.0766
|
||
|
||
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 | | 0.236285 |
|
||
| 1 1 | 2 2 | 11 | | 0.918894 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.070625 |
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.140492 |
|
||
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.174813 |
|
||
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.099514 |
|
||
| 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | 0.085582 |
|
||
| 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | -0.108667 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9922
|
||
|
||
Printed all single excitations greater than 0.190205
|
||
|
||
Printed all double excitations greater than 0.061822
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9785 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.5518 %
|
||
|
||
Double Excitation Contribution : 13.4482 %
|
||
|
||
||T1||/||T2|| : 2.5369
|
||
|
||
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 | | -0.260715 |
|
||
| 1 1 | 3 2 | 12 | | 0.881438 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | 0.083236 |
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.119503 |
|
||
| 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | -0.200302 |
|
||
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | 0.164829 |
|
||
| 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.112266 |
|
||
| 1 1 1 1 | 6 3 2 2 | 15 12 | 117 | 0.076647 |
|
||
| 1 1 1 1 | 7 3 2 2 | 16 12 | 132 | -0.106916 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9815
|
||
|
||
Printed all single excitations greater than 0.186066
|
||
|
||
Printed all double excitations greater than 0.073344
|
||
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= 0.208471
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.067672 1.841456
|
||
2 0.208472 5.672808
|
||
|
||
Converged root to diff. -0.000001 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -7.092379467902054
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.8415 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.9924 %
|
||
|
||
Double Excitation Contribution : 11.0076 %
|
||
|
||
||T1||/||T2|| : 2.8433
|
||
|
||
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 | | 0.866470 |
|
||
| 1 1 | 2 2 | 11 | | -0.206738 |
|
||
| 1 1 | 3 2 | 12 | | 0.303865 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.185268 |
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.183854 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.126331 |
|
||
| 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.078424 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9880
|
||
|
||
Printed all single excitations greater than 0.188672
|
||
|
||
Printed all double excitations greater than 0.066355
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.6728 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.4450 %
|
||
|
||
Double Excitation Contribution : 9.5550 %
|
||
|
||
||T1||/||T2|| : 3.0766
|
||
|
||
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 | | 0.236283 |
|
||
| 1 1 | 2 2 | 11 | | 0.918894 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.070625 |
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.140492 |
|
||
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.174813 |
|
||
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.099514 |
|
||
| 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | 0.085582 |
|
||
| 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | -0.108667 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9922
|
||
|
||
Printed all single excitations greater than 0.190205
|
||
|
||
Printed all double excitations greater than 0.061822
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.067672
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.067693 1.842022
|
||
|
||
Converged root to diff. -0.000021 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -7.233158256026314
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.8420 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.0002 %
|
||
|
||
Double Excitation Contribution : 10.9998 %
|
||
|
||
||T1||/||T2|| : 2.8445
|
||
|
||
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 | | 0.866509 |
|
||
| 1 1 | 2 2 | 11 | | -0.206736 |
|
||
| 1 1 | 3 2 | 12 | | 0.303881 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.185174 |
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.183776 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.126319 |
|
||
| 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.078426 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9880
|
||
|
||
Printed all single excitations greater than 0.188680
|
||
|
||
Printed all double excitations greater than 0.066332
|
||
|
||
--------------------------
|
||
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= 0.216571
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0499393793 1.3589196384
|
||
2 0.1852381429 5.0405862759
|
||
3 0.2161949688 5.8829643610
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.250911935060800
|
||
@@ 1 2 -7.115613171532953
|
||
@@ 1 3 -7.084656345572713
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.3589 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1414 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0082 % / 0.8504 %
|
||
|
||
||T1||/||T2|| : 10.7456
|
||
|
||
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 | | 0.885979 |
|
||
| 1 1 | 2 2 | 11 | | -0.342581 |
|
||
| 1 1 | 3 2 | 12 | | 0.253748 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.040052 |
|
||
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.022356 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.048428 |
|
||
| 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | 0.030754 |
|
||
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.033755 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9865
|
||
|
||
|
||
Printed all single excitations greater than 0.199140
|
||
|
||
|
||
Printed all double excitations greater than 0.018532
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.0406 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0123 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0019 % / 2.9859 %
|
||
|
||
||T1||/||T2|| : 5.6982
|
||
|
||
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 | | 0.219042 |
|
||
| 1 1 | 2 2 | 11 | | 0.870959 |
|
||
| 1 1 | 3 2 | 12 | | 0.371171 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.126004 |
|
||
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.045595 |
|
||
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | -0.038025 |
|
||
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.044863 |
|
||
| 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | 0.037685 |
|
||
| 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | -0.054332 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9849
|
||
|
||
|
||
Printed all single excitations greater than 0.196990
|
||
|
||
|
||
Printed all double excitations greater than 0.034570
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.8830 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8284 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0044 % / 3.1672 %
|
||
|
||
||T1||/||T2|| : 5.5254
|
||
|
||
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 | | -0.356919 |
|
||
| 1 1 | 2 2 | 11 | | -0.272614 |
|
||
| 1 1 | 3 2 | 12 | | 0.868965 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.075595 |
|
||
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.094408 |
|
||
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | 0.039142 |
|
||
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | -0.076516 |
|
||
| 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.056786 |
|
||
| 1 1 1 1 | 6 3 2 2 | 15 12 | (-) 117 | 0.038027 |
|
||
| 1 1 1 1 | 7 3 2 2 | 16 12 | (-) 132 | -0.047147 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9928
|
||
|
||
|
||
Printed all single excitations greater than 0.196803
|
||
|
||
|
||
Printed all double excitations greater than 0.035618
|
||
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= 0.216195
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.049939 1.358920
|
||
2 0.185238 5.040587
|
||
3 0.216195 5.882965
|
||
|
||
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 -7.084656335698680
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.3589 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1414 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0082 % / 0.8504 %
|
||
|
||
||T1||/||T2|| : 10.7456
|
||
|
||
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 | | 0.885979 |
|
||
| 1 1 | 2 2 | 11 | | -0.342581 |
|
||
| 1 1 | 3 2 | 12 | | 0.253748 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.040052 |
|
||
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.022356 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.048428 |
|
||
| 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | 0.030754 |
|
||
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.033755 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9865
|
||
|
||
|
||
Printed all single excitations greater than 0.199140
|
||
|
||
|
||
Printed all double excitations greater than 0.018532
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.0406 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0123 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0019 % / 2.9859 %
|
||
|
||
||T1||/||T2|| : 5.6982
|
||
|
||
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 | | 0.219042 |
|
||
| 1 1 | 2 2 | 11 | | 0.870959 |
|
||
| 1 1 | 3 2 | 12 | | 0.371171 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.126004 |
|
||
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.045595 |
|
||
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | -0.038025 |
|
||
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.044863 |
|
||
| 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | 0.037685 |
|
||
| 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | -0.054332 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9849
|
||
|
||
|
||
Printed all single excitations greater than 0.196990
|
||
|
||
|
||
Printed all double excitations greater than 0.034570
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.8830 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8284 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0044 % / 3.1672 %
|
||
|
||
||T1||/||T2|| : 5.5254
|
||
|
||
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 | | -0.356919 |
|
||
| 1 1 | 2 2 | 11 | | -0.272614 |
|
||
| 1 1 | 3 2 | 12 | | 0.868965 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.075595 |
|
||
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.094408 |
|
||
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | 0.039142 |
|
||
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | -0.076516 |
|
||
| 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.056786 |
|
||
| 1 1 1 1 | 6 3 2 2 | 15 12 | (-) 117 | 0.038027 |
|
||
| 1 1 1 1 | 7 3 2 2 | 16 12 | (-) 132 | -0.047147 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9928
|
||
|
||
|
||
Printed all single excitations greater than 0.196803
|
||
|
||
|
||
Printed all double excitations greater than 0.035618
|
||
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= 0.185238
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.049940 1.358927
|
||
2 0.185239 5.040609
|
||
|
||
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 -7.115612341127319
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.3589 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1414 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0082 % / 0.8504 %
|
||
|
||
||T1||/||T2|| : 10.7456
|
||
|
||
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 | | 0.885979 |
|
||
| 1 1 | 2 2 | 11 | | -0.342582 |
|
||
| 1 1 | 3 2 | 12 | | 0.253748 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.040052 |
|
||
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.022356 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.048428 |
|
||
| 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | 0.030754 |
|
||
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.033755 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9865
|
||
|
||
|
||
Printed all single excitations greater than 0.199140
|
||
|
||
|
||
Printed all double excitations greater than 0.018532
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.0406 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0123 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0019 % / 2.9859 %
|
||
|
||
||T1||/||T2|| : 5.6982
|
||
|
||
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 | | 0.219041 |
|
||
| 1 1 | 2 2 | 11 | | 0.870959 |
|
||
| 1 1 | 3 2 | 12 | | 0.371171 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.126004 |
|
||
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.045595 |
|
||
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | -0.038025 |
|
||
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.044863 |
|
||
| 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | 0.037685 |
|
||
| 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | -0.054332 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9849
|
||
|
||
|
||
Printed all single excitations greater than 0.196990
|
||
|
||
|
||
Printed all double excitations greater than 0.034570
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.049940
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.049941 1.358960
|
||
|
||
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 -7.250910435096372
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.3590 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1414 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0082 % / 0.8504 %
|
||
|
||
||T1||/||T2|| : 10.7456
|
||
|
||
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 | | 0.885979 |
|
||
| 1 1 | 2 2 | 11 | | -0.342582 |
|
||
| 1 1 | 3 2 | 12 | | 0.253748 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.040052 |
|
||
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.022356 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.048428 |
|
||
| 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | 0.030754 |
|
||
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.033755 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9865
|
||
|
||
|
||
Printed all single excitations greater than 0.199140
|
||
|
||
|
||
Printed all double excitations greater than 0.018532
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.371082
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1254503442 3.4136775148
|
||
2 0.2288121472 6.2262952493
|
||
3 0.3640428616 9.9061101762
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.175400970217454
|
||
@@ 2 2 -7.072039167202139
|
||
@@ 2 3 -6.936808452788684
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.4137 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.8493 %
|
||
|
||
Double Excitation Contribution : 15.1507 %
|
||
|
||
||T1||/||T2|| : 2.3665
|
||
|
||
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 | | 0.816864 |
|
||
| 2 1 | 2 2 | 6 | | -0.425411 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.219515 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.173136 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.120539 |
|
||
| 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.107836 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.132477 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.088498 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9889
|
||
|
||
Printed all single excitations greater than 0.184227
|
||
|
||
Printed all double excitations greater than 0.077848
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.2263 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.1485 %
|
||
|
||
Double Excitation Contribution : 12.8515 %
|
||
|
||
||T1||/||T2|| : 2.6041
|
||
|
||
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 | | 0.432475 |
|
||
| 2 1 | 2 2 | 6 | | 0.826560 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.094064 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.102296 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.207314 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.142471 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.121456 |
|
||
| 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.092231 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9880
|
||
|
||
Printed all single excitations greater than 0.186707
|
||
|
||
Printed all double excitations greater than 0.071698
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9061 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 9.0530 %
|
||
|
||
Double Excitation Contribution : 90.9470 %
|
||
|
||
||T1||/||T2|| : 0.3155
|
||
|
||
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 | | 0.195009 |
|
||
| 2 1 | 2 2 | 6 | | -0.195737 |
|
||
| 2 1 | 3 2 | 7 | | 0.111389 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.532722 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.212269 |
|
||
| 2 1 1 1 | 4 2 1 2 | 4 11 | 84 | 0.208217 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.532374 |
|
||
| 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.325780 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9222
|
||
|
||
Printed all single excitations greater than 0.060176
|
||
|
||
Printed all double excitations greater than 0.190732
|
||
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= 0.364043
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.125451 3.413707
|
||
2 0.228813 6.226320
|
||
3 0.364053 9.906394
|
||
|
||
Converged root to diff. -0.000010 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -6.936798037370279
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.4137 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.8498 %
|
||
|
||
Double Excitation Contribution : 15.1502 %
|
||
|
||
||T1||/||T2|| : 2.3666
|
||
|
||
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 | | 0.816867 |
|
||
| 2 1 | 2 2 | 6 | | -0.425412 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.219510 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.173134 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.120538 |
|
||
| 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.107836 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.132472 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.088496 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9889
|
||
|
||
Printed all single excitations greater than 0.184228
|
||
|
||
Printed all double excitations greater than 0.077847
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.2263 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.1486 %
|
||
|
||
Double Excitation Contribution : 12.8514 %
|
||
|
||
||T1||/||T2|| : 2.6041
|
||
|
||
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 | | 0.432472 |
|
||
| 2 1 | 2 2 | 6 | | 0.826562 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.094067 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.102297 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.207310 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.142469 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.121456 |
|
||
| 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.092231 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9880
|
||
|
||
Printed all single excitations greater than 0.186707
|
||
|
||
Printed all double excitations greater than 0.071698
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9064 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 9.0525 %
|
||
|
||
Double Excitation Contribution : 90.9475 %
|
||
|
||
||T1||/||T2|| : 0.3155
|
||
|
||
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 | | 0.195003 |
|
||
| 2 1 | 2 2 | 6 | | -0.195728 |
|
||
| 2 1 | 3 2 | 7 | | 0.111389 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.532723 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.212270 |
|
||
| 2 1 1 1 | 4 2 1 2 | 4 11 | 84 | 0.208217 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.532376 |
|
||
| 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.325780 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9222
|
||
|
||
Printed all single excitations greater than 0.060175
|
||
|
||
Printed all double excitations greater than 0.190733
|
||
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= 0.228813
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.125471 3.414250
|
||
2 0.228829 6.226750
|
||
|
||
Converged root to diff. -0.000016 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -7.072022442255113
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.4142 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.8587 %
|
||
|
||
Double Excitation Contribution : 15.1413 %
|
||
|
||
||T1||/||T2|| : 2.3674
|
||
|
||
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 | | 0.816922 |
|
||
| 2 1 | 2 2 | 6 | | -0.425411 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.219416 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.173091 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.120515 |
|
||
| 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.107838 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.132400 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.088473 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9889
|
||
|
||
Printed all single excitations greater than 0.184238
|
||
|
||
Printed all double excitations greater than 0.077824
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.2268 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.1556 %
|
||
|
||
Double Excitation Contribution : 12.8444 %
|
||
|
||
||T1||/||T2|| : 2.6049
|
||
|
||
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 | | 0.432457 |
|
||
| 2 1 | 2 2 | 6 | | 0.826611 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.094024 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.102268 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.207230 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.142434 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.121434 |
|
||
| 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.092223 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9880
|
||
|
||
Printed all single excitations greater than 0.186714
|
||
|
||
Printed all double excitations greater than 0.071678
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.125471
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.125487 3.414672
|
||
|
||
Converged root to diff. -0.000016 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -7.175364426877354
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.4147 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.8587 %
|
||
|
||
Double Excitation Contribution : 15.1413 %
|
||
|
||
||T1||/||T2|| : 2.3674
|
||
|
||
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 | | 0.816922 |
|
||
| 2 1 | 2 2 | 6 | | -0.425411 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.219416 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.173091 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.120515 |
|
||
| 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.107838 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.132400 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.088473 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9889
|
||
|
||
Printed all single excitations greater than 0.184238
|
||
|
||
Printed all double excitations greater than 0.077824
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.321797
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0932457511 2.5373459603
|
||
2 0.2165052009 5.8914062038
|
||
3 0.3142844049 8.5521136931
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.207605563256563
|
||
@@ 2 2 -7.084346113549868
|
||
@@ 2 3 -6.986566909495985
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.5373 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1723 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0042 % / 1.8235 %
|
||
|
||
||T1||/||T2|| : 7.3289
|
||
|
||
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 | | 0.771502 |
|
||
| 2 1 | 2 2 | 6 | | -0.601719 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.073576 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.061183 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.039682 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.030064 |
|
||
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.038253 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.044677 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.033958 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9867
|
||
|
||
|
||
Printed all single excitations greater than 0.198164
|
||
|
||
|
||
Printed all double excitations greater than 0.027039
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.8914 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6870 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0028 % / 3.3102 %
|
||
|
||
||T1||/||T2|| : 5.4022
|
||
|
||
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 | | 0.589884 |
|
||
| 2 1 | 2 2 | 6 | | 0.778921 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.086706 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.072921 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.046577 |
|
||
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.054557 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.074015 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.061857 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.039183 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9917
|
||
|
||
|
||
Printed all single excitations greater than 0.196659
|
||
|
||
|
||
Printed all double excitations greater than 0.036403
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5521 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 11.8837 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0218 % / 88.0945 %
|
||
|
||
||T1||/||T2|| : 0.3672
|
||
|
||
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 | | 0.303731 |
|
||
| 2 1 | 2 2 | 6 | | -0.151337 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.512269 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.243623 |
|
||
| 2 1 1 1 | 4 2 1 2 | 4 11 | (-) 84 | -0.201421 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.546541 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.251743 |
|
||
| 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | -0.219669 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9422
|
||
|
||
|
||
Printed all single excitations greater than 0.068945
|
||
|
||
|
||
Printed all double excitations greater than 0.187741
|
||
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= 0.314284
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.093246 2.537358
|
||
2 0.216505 5.891414
|
||
3 0.314296 8.552428
|
||
|
||
Converged root to diff. -0.000012 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -6.986555356523580
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.5374 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1724 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0042 % / 1.8234 %
|
||
|
||
||T1||/||T2|| : 7.3291
|
||
|
||
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 | | 0.771502 |
|
||
| 2 1 | 2 2 | 6 | | -0.601720 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.073574 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.061182 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.039681 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.030064 |
|
||
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.038253 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.044674 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.033957 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9867
|
||
|
||
|
||
Printed all single excitations greater than 0.198164
|
||
|
||
|
||
Printed all double excitations greater than 0.027038
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.8914 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6870 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0028 % / 3.3102 %
|
||
|
||
||T1||/||T2|| : 5.4022
|
||
|
||
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 | | 0.589885 |
|
||
| 2 1 | 2 2 | 6 | | 0.778920 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.086705 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.072921 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.046577 |
|
||
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.054557 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.074016 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.061858 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.039183 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9917
|
||
|
||
|
||
Printed all single excitations greater than 0.196659
|
||
|
||
|
||
Printed all double excitations greater than 0.036403
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5524 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 11.8826 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0218 % / 88.0955 %
|
||
|
||
||T1||/||T2|| : 0.3672
|
||
|
||
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 | | 0.303716 |
|
||
| 2 1 | 2 2 | 6 | | -0.151335 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.512273 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.243626 |
|
||
| 2 1 1 1 | 4 2 1 2 | 4 11 | (-) 84 | -0.201422 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.546544 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.251744 |
|
||
| 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | -0.219670 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9422
|
||
|
||
|
||
Printed all single excitations greater than 0.068942
|
||
|
||
|
||
Printed all double excitations greater than 0.187742
|
||
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= 0.216505
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.093249 2.537437
|
||
2 0.216509 5.891503
|
||
|
||
Converged root to diff. -0.000003 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -7.084342542963362
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.5374 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1724 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0042 % / 1.8234 %
|
||
|
||
||T1||/||T2|| : 7.3291
|
||
|
||
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 | | 0.771502 |
|
||
| 2 1 | 2 2 | 6 | | -0.601720 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.073574 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.061182 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.039681 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.030064 |
|
||
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.038253 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.044674 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.033957 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9867
|
||
|
||
|
||
Printed all single excitations greater than 0.198164
|
||
|
||
|
||
Printed all double excitations greater than 0.027038
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.8915 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6870 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0028 % / 3.3102 %
|
||
|
||
||T1||/||T2|| : 5.4022
|
||
|
||
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 | | 0.589886 |
|
||
| 2 1 | 2 2 | 6 | | 0.778920 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.086705 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.072921 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.046577 |
|
||
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.054557 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.074016 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.061858 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.039183 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9917
|
||
|
||
|
||
Printed all single excitations greater than 0.196659
|
||
|
||
|
||
Printed all double excitations greater than 0.036403
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.093249
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.093253 2.537533
|
||
|
||
Converged root to diff. -0.000004 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -7.207598701788511
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.5375 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1724 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0042 % / 1.8234 %
|
||
|
||
||T1||/||T2|| : 7.3291
|
||
|
||
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 | | 0.771502 |
|
||
| 2 1 | 2 2 | 6 | | -0.601720 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.073574 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.061182 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.039681 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.030064 |
|
||
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.038253 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.044674 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.033957 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9867
|
||
|
||
|
||
Printed all single excitations greater than 0.198164
|
||
|
||
|
||
Printed all double excitations greater than 0.027038
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.371082
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1254503442 3.4136775148
|
||
2 0.2288121472 6.2262952493
|
||
3 0.3640428616 9.9061101762
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.175400970217453
|
||
@@ 3 2 -7.072039167202137
|
||
@@ 3 3 -6.936808452788685
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.4137 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.8493 %
|
||
|
||
Double Excitation Contribution : 15.1507 %
|
||
|
||
||T1||/||T2|| : 2.3665
|
||
|
||
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 | | 0.816864 |
|
||
| 3 1 | 2 2 | 6 | | -0.425411 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.219515 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.173136 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.120539 |
|
||
| 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.107836 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.132477 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.088498 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9889
|
||
|
||
Printed all single excitations greater than 0.184227
|
||
|
||
Printed all double excitations greater than 0.077848
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.2263 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.1485 %
|
||
|
||
Double Excitation Contribution : 12.8515 %
|
||
|
||
||T1||/||T2|| : 2.6041
|
||
|
||
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 | | 0.432475 |
|
||
| 3 1 | 2 2 | 6 | | 0.826560 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.094064 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.102296 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.207314 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.142471 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.121456 |
|
||
| 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.092231 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9880
|
||
|
||
Printed all single excitations greater than 0.186707
|
||
|
||
Printed all double excitations greater than 0.071698
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9061 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 9.0530 %
|
||
|
||
Double Excitation Contribution : 90.9470 %
|
||
|
||
||T1||/||T2|| : 0.3155
|
||
|
||
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 | | 0.195009 |
|
||
| 3 1 | 2 2 | 6 | | -0.195737 |
|
||
| 3 1 | 3 2 | 7 | | 0.111389 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.532722 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.212269 |
|
||
| 3 1 1 1 | 4 2 1 2 | 4 11 | 84 | 0.208217 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.532374 |
|
||
| 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.325780 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9222
|
||
|
||
Printed all single excitations greater than 0.060176
|
||
|
||
Printed all double excitations greater than 0.190732
|
||
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= 0.364043
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.125451 3.413707
|
||
2 0.228813 6.226320
|
||
3 0.364053 9.906394
|
||
|
||
Converged root to diff. -0.000010 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -6.936798037370279
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.4137 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.8498 %
|
||
|
||
Double Excitation Contribution : 15.1502 %
|
||
|
||
||T1||/||T2|| : 2.3666
|
||
|
||
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 | | 0.816867 |
|
||
| 3 1 | 2 2 | 6 | | -0.425412 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.219510 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.173134 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.120538 |
|
||
| 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.107836 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.132472 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.088496 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9889
|
||
|
||
Printed all single excitations greater than 0.184228
|
||
|
||
Printed all double excitations greater than 0.077847
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.2263 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.1486 %
|
||
|
||
Double Excitation Contribution : 12.8514 %
|
||
|
||
||T1||/||T2|| : 2.6041
|
||
|
||
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 | | 0.432472 |
|
||
| 3 1 | 2 2 | 6 | | 0.826562 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.094067 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.102297 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.207310 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.142469 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.121456 |
|
||
| 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.092231 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9880
|
||
|
||
Printed all single excitations greater than 0.186707
|
||
|
||
Printed all double excitations greater than 0.071698
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9064 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 9.0525 %
|
||
|
||
Double Excitation Contribution : 90.9475 %
|
||
|
||
||T1||/||T2|| : 0.3155
|
||
|
||
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 | | 0.195003 |
|
||
| 3 1 | 2 2 | 6 | | -0.195728 |
|
||
| 3 1 | 3 2 | 7 | | 0.111389 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.532723 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.212270 |
|
||
| 3 1 1 1 | 4 2 1 2 | 4 11 | 84 | 0.208217 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.532376 |
|
||
| 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.325780 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9222
|
||
|
||
Printed all single excitations greater than 0.060175
|
||
|
||
Printed all double excitations greater than 0.190733
|
||
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= 0.228813
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.125471 3.414250
|
||
2 0.228829 6.226750
|
||
|
||
Converged root to diff. -0.000016 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -7.072022442255113
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.4142 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.8587 %
|
||
|
||
Double Excitation Contribution : 15.1413 %
|
||
|
||
||T1||/||T2|| : 2.3674
|
||
|
||
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 | | 0.816922 |
|
||
| 3 1 | 2 2 | 6 | | -0.425411 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.219416 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.173091 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.120515 |
|
||
| 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.107838 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.132400 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.088473 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9889
|
||
|
||
Printed all single excitations greater than 0.184238
|
||
|
||
Printed all double excitations greater than 0.077824
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.2268 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.1556 %
|
||
|
||
Double Excitation Contribution : 12.8444 %
|
||
|
||
||T1||/||T2|| : 2.6049
|
||
|
||
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 | | 0.432457 |
|
||
| 3 1 | 2 2 | 6 | | 0.826611 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.094024 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.102268 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.207230 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.142434 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.121434 |
|
||
| 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.092223 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9880
|
||
|
||
Printed all single excitations greater than 0.186714
|
||
|
||
Printed all double excitations greater than 0.071678
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.125471
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.125487 3.414672
|
||
|
||
Converged root to diff. -0.000016 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -7.175364426877355
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.4147 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.8587 %
|
||
|
||
Double Excitation Contribution : 15.1413 %
|
||
|
||
||T1||/||T2|| : 2.3674
|
||
|
||
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 | | 0.816922 |
|
||
| 3 1 | 2 2 | 6 | | -0.425411 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.219416 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.173091 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.120515 |
|
||
| 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.107838 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.132400 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.088473 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9889
|
||
|
||
Printed all single excitations greater than 0.184238
|
||
|
||
Printed all double excitations greater than 0.077824
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.321797
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0932457511 2.5373459603
|
||
2 0.2165052009 5.8914062038
|
||
3 0.3142844049 8.5521136931
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.207605563256562
|
||
@@ 3 2 -7.084346113549867
|
||
@@ 3 3 -6.986566909495985
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.5373 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1723 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0042 % / 1.8235 %
|
||
|
||
||T1||/||T2|| : 7.3289
|
||
|
||
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 | | 0.771502 |
|
||
| 3 1 | 2 2 | 6 | | -0.601719 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.073576 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.061183 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.039682 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.030064 |
|
||
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.038253 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.044677 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.033958 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9867
|
||
|
||
|
||
Printed all single excitations greater than 0.198164
|
||
|
||
|
||
Printed all double excitations greater than 0.027039
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.8914 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6870 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0028 % / 3.3102 %
|
||
|
||
||T1||/||T2|| : 5.4022
|
||
|
||
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 | | 0.589884 |
|
||
| 3 1 | 2 2 | 6 | | 0.778921 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.086706 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.072921 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.046577 |
|
||
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.054557 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.074015 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.061857 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.039183 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9917
|
||
|
||
|
||
Printed all single excitations greater than 0.196659
|
||
|
||
|
||
Printed all double excitations greater than 0.036403
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5521 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 11.8837 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0218 % / 88.0945 %
|
||
|
||
||T1||/||T2|| : 0.3672
|
||
|
||
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 | | 0.303731 |
|
||
| 3 1 | 2 2 | 6 | | -0.151337 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.512269 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.243623 |
|
||
| 3 1 1 1 | 4 2 1 2 | 4 11 | (-) 84 | -0.201421 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.546541 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.251743 |
|
||
| 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | -0.219669 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9422
|
||
|
||
|
||
Printed all single excitations greater than 0.068945
|
||
|
||
|
||
Printed all double excitations greater than 0.187741
|
||
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= 0.314284
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.093246 2.537358
|
||
2 0.216505 5.891414
|
||
3 0.314296 8.552428
|
||
|
||
Converged root to diff. -0.000012 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -6.986555356523580
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.5374 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1724 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0042 % / 1.8234 %
|
||
|
||
||T1||/||T2|| : 7.3291
|
||
|
||
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 | | 0.771502 |
|
||
| 3 1 | 2 2 | 6 | | -0.601720 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.073574 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.061182 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.039681 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.030064 |
|
||
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.038253 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.044674 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.033957 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9867
|
||
|
||
|
||
Printed all single excitations greater than 0.198164
|
||
|
||
|
||
Printed all double excitations greater than 0.027038
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.8914 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6870 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0028 % / 3.3102 %
|
||
|
||
||T1||/||T2|| : 5.4022
|
||
|
||
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 | | 0.589885 |
|
||
| 3 1 | 2 2 | 6 | | 0.778920 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.086705 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.072921 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.046577 |
|
||
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.054557 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.074016 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.061858 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.039183 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9917
|
||
|
||
|
||
Printed all single excitations greater than 0.196659
|
||
|
||
|
||
Printed all double excitations greater than 0.036403
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5524 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 11.8826 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0218 % / 88.0955 %
|
||
|
||
||T1||/||T2|| : 0.3672
|
||
|
||
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 | | 0.303716 |
|
||
| 3 1 | 2 2 | 6 | | -0.151335 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.512273 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.243626 |
|
||
| 3 1 1 1 | 4 2 1 2 | 4 11 | (-) 84 | -0.201422 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.546544 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.251744 |
|
||
| 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | -0.219670 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9422
|
||
|
||
|
||
Printed all single excitations greater than 0.068942
|
||
|
||
|
||
Printed all double excitations greater than 0.187742
|
||
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= 0.216505
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.093249 2.537437
|
||
2 0.216509 5.891503
|
||
|
||
Converged root to diff. -0.000003 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -7.084342542963361
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.5374 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1724 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0042 % / 1.8234 %
|
||
|
||
||T1||/||T2|| : 7.3291
|
||
|
||
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 | | 0.771502 |
|
||
| 3 1 | 2 2 | 6 | | -0.601720 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.073574 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.061182 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.039681 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.030064 |
|
||
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.038253 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.044674 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.033957 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9867
|
||
|
||
|
||
Printed all single excitations greater than 0.198164
|
||
|
||
|
||
Printed all double excitations greater than 0.027038
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.8915 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6870 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0028 % / 3.3102 %
|
||
|
||
||T1||/||T2|| : 5.4022
|
||
|
||
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 | | 0.589886 |
|
||
| 3 1 | 2 2 | 6 | | 0.778920 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.086705 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.072921 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.046577 |
|
||
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.054557 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.074016 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.061858 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.039183 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9917
|
||
|
||
|
||
Printed all single excitations greater than 0.196659
|
||
|
||
|
||
Printed all double excitations greater than 0.036403
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.093249
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.093253 2.537533
|
||
|
||
Converged root to diff. -0.000004 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -7.207598701788511
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.5375 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1724 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0042 % / 1.8234 %
|
||
|
||
||T1||/||T2|| : 7.3291
|
||
|
||
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 | | 0.771502 |
|
||
| 3 1 | 2 2 | 6 | | -0.601720 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.073574 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.061182 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.039681 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.030064 |
|
||
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.038253 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.044674 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.033957 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9867
|
||
|
||
|
||
Printed all single excitations greater than 0.198164
|
||
|
||
|
||
Printed all double excitations greater than 0.027038
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.502694
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3381998777 9.2028868118
|
||
2 0.4149635289 11.2917320193
|
||
3 0.4959754266 13.4961778915
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -6.962651436701111
|
||
@@ 4 2 -6.885887785452068
|
||
@@ 4 3 -6.804875887815004
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2029 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 39.7466 %
|
||
|
||
Double Excitation Contribution : 60.2534 %
|
||
|
||
||T1||/||T2|| : 0.8122
|
||
|
||
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 | | 0.630442 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.339966 |
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.365104 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.365104 |
|
||
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.354327 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9514
|
||
|
||
Printed all single excitations greater than 0.126090
|
||
|
||
Printed all double excitations greater than 0.155246
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2917 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 43.6926 %
|
||
|
||
Double Excitation Contribution : 56.3074 %
|
||
|
||
||T1||/||T2|| : 0.8809
|
||
|
||
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 | | 0.661003 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | 0.353988 |
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.312761 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.312761 |
|
||
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | 0.193391 |
|
||
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.299203 |
|
||
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.213440 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.170541 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9795
|
||
|
||
Printed all single excitations greater than 0.132201
|
||
|
||
Printed all double excitations greater than 0.150076
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.4962 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 | -0.672997 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.672997 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9518
|
||
|
||
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= 0.495975
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.338205 9.203037
|
||
2 0.414969 11.291881
|
||
3 0.495985 13.496439
|
||
|
||
Converged root to diff. -0.000010 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -6.804866306345083
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2030 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 39.7514 %
|
||
|
||
Double Excitation Contribution : 60.2486 %
|
||
|
||
||T1||/||T2|| : 0.8123
|
||
|
||
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 | | 0.630481 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.339945 |
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.365085 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.365085 |
|
||
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.354316 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9514
|
||
|
||
Printed all single excitations greater than 0.126097
|
||
|
||
Printed all double excitations greater than 0.155240
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2919 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 43.6880 %
|
||
|
||
Double Excitation Contribution : 56.3120 %
|
||
|
||
||T1||/||T2|| : 0.8808
|
||
|
||
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 | | 0.660968 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | 0.354008 |
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.312781 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.312781 |
|
||
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | 0.193411 |
|
||
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.299200 |
|
||
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.213436 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.170539 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9795
|
||
|
||
Printed all single excitations greater than 0.132194
|
||
|
||
Printed all double excitations greater than 0.150083
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.4964 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 | -0.672997 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.672997 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9518
|
||
|
||
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= 0.414969
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.338270 9.204806
|
||
2 0.415034 11.293646
|
||
|
||
Converged root to diff. -0.000065 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -6.885817445870195
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2048 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 39.8101 %
|
||
|
||
Double Excitation Contribution : 60.1899 %
|
||
|
||
||T1||/||T2|| : 0.8133
|
||
|
||
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 | | 0.630946 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.339687 |
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.364858 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.364858 |
|
||
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.354172 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9514
|
||
|
||
Printed all single excitations greater than 0.126190
|
||
|
||
Printed all double excitations greater than 0.155164
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2936 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 43.6359 %
|
||
|
||
Double Excitation Contribution : 56.3641 %
|
||
|
||
||T1||/||T2|| : 0.8799
|
||
|
||
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 | | 0.660574 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | 0.354234 |
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.313028 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.313028 |
|
||
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | 0.193651 |
|
||
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.299129 |
|
||
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.213383 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.170528 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9795
|
||
|
||
Printed all single excitations greater than 0.132115
|
||
|
||
Printed all double excitations greater than 0.150152
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.338270
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.338329 9.206405
|
||
|
||
Converged root to diff. -0.000059 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -6.962522153259534
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2064 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 39.8255 %
|
||
|
||
Double Excitation Contribution : 60.1745 %
|
||
|
||
||T1||/||T2|| : 0.8135
|
||
|
||
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 | | 0.631068 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.339612 |
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.364797 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.364797 |
|
||
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.354125 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9514
|
||
|
||
Printed all single excitations greater than 0.126215
|
||
|
||
Printed all double excitations greater than 0.155144
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.507555
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3536636187 9.6236766091
|
||
2 0.3781182948 10.2891221958
|
||
3 0.5008572303 13.6290185273
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -6.947187695716782
|
||
@@ 4 2 -6.922733019629016
|
||
@@ 4 3 -6.799994084126285
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.6237 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0161 % / 99.9839 %
|
||
|
||
||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 | 0.465319 |
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.482324 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.482324 |
|
||
| 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | 0.447375 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9391
|
||
|
||
|
||
Printed all single excitations greater than 0.001000
|
||
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.2891 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8886 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0028 % / 3.1085 %
|
||
|
||
||T1||/||T2|| : 5.5803
|
||
|
||
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 | | 0.984317 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.112762 |
|
||
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.090498 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.061116 |
|
||
| 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | -0.037205 |
|
||
| 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.055331 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9990
|
||
|
||
|
||
Printed all single excitations greater than 0.196864
|
||
|
||
|
||
Printed all double excitations greater than 0.035278
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6290 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.8997 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0081 % / 99.0921 %
|
||
|
||
||T1||/||T2|| : 0.0953
|
||
|
||
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 | | -0.094854 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.669023 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.669021 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9509
|
||
|
||
|
||
Printed all single excitations greater than 0.018971
|
||
|
||
|
||
Printed all double excitations greater than 0.199098
|
||
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= 0.500857
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.353673 9.623940
|
||
2 0.378119 10.289129
|
||
3 0.500867 13.629278
|
||
|
||
Converged root to diff. -0.000010 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -6.799984553584405
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.6239 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0161 % / 99.9839 %
|
||
|
||
||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 | 0.465319 |
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.482324 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.482324 |
|
||
| 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | 0.447375 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9391
|
||
|
||
|
||
Printed all single excitations greater than 0.001000
|
||
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.2891 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8886 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0028 % / 3.1085 %
|
||
|
||
||T1||/||T2|| : 5.5803
|
||
|
||
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 | | 0.984317 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.112762 |
|
||
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.090498 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.061116 |
|
||
| 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | -0.037205 |
|
||
| 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.055331 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9990
|
||
|
||
|
||
Printed all single excitations greater than 0.196864
|
||
|
||
|
||
Printed all double excitations greater than 0.035278
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6293 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.8996 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0081 % / 99.0923 %
|
||
|
||
||T1||/||T2|| : 0.0953
|
||
|
||
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 | | -0.094848 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.669023 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.669021 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9509
|
||
|
||
|
||
Printed all single excitations greater than 0.018970
|
||
|
||
|
||
Printed all double excitations greater than 0.199098
|
||
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= 0.378119
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.353845 9.628610
|
||
2 0.378123 10.289239
|
||
|
||
Converged root to diff. -0.000004 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -6.922728728385795
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.6286 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0161 % / 99.9839 %
|
||
|
||
||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 | 0.465302 |
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.482314 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.482314 |
|
||
| 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | 0.447359 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9391
|
||
|
||
|
||
Printed all single excitations greater than 0.001000
|
||
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.2892 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8886 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0028 % / 3.1085 %
|
||
|
||
||T1||/||T2|| : 5.5803
|
||
|
||
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 | | 0.984317 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.112762 |
|
||
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.090498 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.061116 |
|
||
| 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | -0.037205 |
|
||
| 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.055331 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9990
|
||
|
||
|
||
Printed all single excitations greater than 0.196864
|
||
|
||
|
||
Printed all double excitations greater than 0.035278
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.353845
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.353878 9.629507
|
||
|
||
Converged root to diff. -0.000033 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -6.946973431277605
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.6295 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0161 % / 99.9839 %
|
||
|
||
||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 | 0.465302 |
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.482314 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.482314 |
|
||
| 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | 0.447359 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9391
|
||
|
||
|
||
Printed all single excitations greater than 0.001000
|
||
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -7.2509166233
|
||
Total MP2 energy: -7.2868915248
|
||
Total CC2 energy: -7.2870715641
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.0752933 | 2.04884 | 16524.975 | 97.34 |
|
||
| ^1A1 | 2 | 0.2150655 | 5.85223 | 47201.425 | 97.12 |
|
||
| ^1A1 | 3 | 0.2294667 | 6.24411 | 50362.111 | 95.76 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.0459978 | 1.25166 | 10095.347 | 99.69 |
|
||
| ^3A1 | 2 | 0.1900801 | 5.17234 | 41717.749 | 99.32 |
|
||
| ^3A1 | 3 | 0.2220882 | 6.04333 | 48742.723 | 99.16 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.1369328 | 3.72613 | 30053.269 | 95.67 |
|
||
| ^1B1 | 2 | 0.2359188 | 6.41968 | 51778.197 | 96.20 |
|
||
| ^1B1 | 3 | 0.4179996 | 11.37435 | 91740.298 | 96.60 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.0921077 | 2.50638 | 20215.304 | 99.67 |
|
||
| ^3B1 | 2 | 0.2229555 | 6.06693 | 48933.081 | 99.10 |
|
||
| ^3B1 | 3 | 0.3717299 | 10.11529 | 81585.289 | 99.51 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.1369328 | 3.72613 | 30053.269 | 95.67 |
|
||
| ^1B2 | 2 | 0.2359188 | 6.41968 | 51778.197 | 96.20 |
|
||
| ^1B2 | 3 | 0.4179996 | 11.37435 | 91740.298 | 96.60 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.0921077 | 2.50638 | 20215.304 | 99.67 |
|
||
| ^3B2 | 2 | 0.2229555 | 6.06693 | 48933.081 | 99.10 |
|
||
| ^3B2 | 3 | 0.3717299 | 10.11529 | 81585.289 | 99.51 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.3914519 | 10.65195 | 85913.761 | 94.14 |
|
||
| ^1A2 | 2 | 0.6416020 | 17.45888 | 140815.353 | 0.66 |
|
||
| ^1A2 | 3 | 0.7485806 | 20.36992 | 164294.455 | 0.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.3852115 | 10.48214 | 84544.149 | 99.54 |
|
||
| ^3A2 | 2 | 0.6397422 | 17.40827 | 140407.192 | 0.00 |
|
||
| ^3A2 | 3 | 0.7485838 | 20.37000 | 164295.159 | 0.00 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -7.2117782374
|
||
2 ^1A1 -7.0720060458
|
||
3 ^1A1 -7.0576049016
|
||
1 ^3A1 -7.2410737789
|
||
2 ^3A1 -7.0969915131
|
||
3 ^3A1 -7.0649833738
|
||
1 ^1B1 -7.1501387961
|
||
2 ^1B1 -7.0511527365
|
||
3 ^1B1 -6.8690720046
|
||
1 ^3B1 -7.1949638603
|
||
2 ^3B1 -7.0641160417
|
||
3 ^3B1 -6.9153416338
|
||
1 ^1B2 -7.1501387961
|
||
2 ^1B2 -7.0511527365
|
||
3 ^1B2 -6.8690720046
|
||
1 ^3B2 -7.1949638603
|
||
2 ^3B2 -7.0641160417
|
||
3 ^3B2 -6.9153416338
|
||
1 ^1A2 -6.8956196646
|
||
2 ^1A2 -6.6454696014
|
||
3 ^1A2 -6.5384909378
|
||
1 ^3A2 -6.9018600760
|
||
2 ^3A2 -6.6473293198
|
||
3 ^3A2 -6.5384877341
|
||
|
||
|
||
Total SCF energy: -7.2509166233
|
||
Total RSTAR energy: -7.2870715641
|
||
Total CCSD energy: -7.3006403272
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.0683742 | 1.86056 | 15006.405 | 89.41 |
|
||
| ^1A1 | 2 | 0.2088903 | 5.68419 | 45846.119 | 90.75 |
|
||
| ^1A1 | 3 | 0.2201692 | 5.99111 | 48321.560 | 86.95 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.0500100 | 1.36084 | 10975.929 | 99.16 |
|
||
| ^3A1 | 2 | 0.1855224 | 5.04832 | 40717.463 | 97.12 |
|
||
| ^3A1 | 3 | 0.2165708 | 5.89319 | 47531.787 | 96.94 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.1261079 | 3.43157 | 27677.479 | 85.37 |
|
||
| ^1B1 | 2 | 0.2293043 | 6.23969 | 50326.468 | 87.60 |
|
||
| ^1B1 | 3 | 0.3710822 | 10.09766 | 81443.135 | 9.13 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.0934683 | 2.54340 | 20513.924 | 98.25 |
|
||
| ^3B1 | 2 | 0.2168921 | 5.90193 | 47602.316 | 96.80 |
|
||
| ^3B1 | 3 | 0.3217966 | 8.75653 | 70626.191 | 11.71 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.1261079 | 3.43157 | 27677.479 | 85.37 |
|
||
| ^1B2 | 2 | 0.2293043 | 6.23969 | 50326.468 | 87.60 |
|
||
| ^1B2 | 3 | 0.3710822 | 10.09766 | 81443.135 | 9.13 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.0934683 | 2.54340 | 20513.924 | 98.25 |
|
||
| ^3B2 | 2 | 0.2168921 | 5.90193 | 47602.316 | 96.80 |
|
||
| ^3B2 | 3 | 0.3217966 | 8.75653 | 70626.191 | 11.71 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.3419499 | 9.30493 | 75049.337 | 43.36 |
|
||
| ^1A2 | 2 | 0.4188807 | 11.39832 | 91933.690 | 40.72 |
|
||
| ^1A2 | 3 | 0.5026940 | 13.67900 | 110328.571 | 0.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.3605433 | 9.81088 | 79130.103 | 0.00 |
|
||
| ^3A2 | 2 | 0.3784956 | 10.29939 | 83070.171 | 97.02 |
|
||
| ^3A2 | 3 | 0.5075547 | 13.81127 | 111395.389 | 0.85 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -7.2322661140
|
||
2 ^1A1 -7.0917500369
|
||
3 ^1A1 -7.0804710962
|
||
1 ^3A1 -7.2506303138
|
||
2 ^3A1 -7.1151179134
|
||
3 ^3A1 -7.0840695663
|
||
1 ^1B1 -7.1745324510
|
||
2 ^1B1 -7.0713360650
|
||
3 ^1B1 -6.9295580968
|
||
1 ^3B1 -7.2071720130
|
||
2 ^3B1 -7.0837482166
|
||
3 ^3B1 -6.9788437208
|
||
1 ^1B2 -7.1745324510
|
||
2 ^1B2 -7.0713360650
|
||
3 ^1B2 -6.9295580968
|
||
1 ^3B2 -7.2071720130
|
||
2 ^3B2 -7.0837482166
|
||
3 ^3B2 -6.9788437208
|
||
1 ^1A2 -6.9586903827
|
||
2 ^1A2 -6.8817596117
|
||
3 ^1A2 -6.7979463645
|
||
1 ^3A2 -6.9400970443
|
||
2 ^3A2 -6.9221447734
|
||
3 ^3A2 -6.7930855824
|
||
|
||
|
||
Total SCF energy: -7.2509166233
|
||
Total RSTAR energy: -7.3006403272
|
||
Total CC3 energy: -7.3008513144
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.0676931 | 1.84202 | 14856.909 | 89.00 |
|
||
| ^1A1 | 2 | 0.2084718 | 5.67281 | 45754.281 | 90.45 |
|
||
| ^1A1 | 3 | 0.2197048 | 5.97847 | 48219.636 | 86.55 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.0499409 | 1.35896 | 10960.756 | 99.14 |
|
||
| ^3A1 | 2 | 0.1852390 | 5.04061 | 40655.255 | 97.01 |
|
||
| ^3A1 | 3 | 0.2161950 | 5.88296 | 47449.313 | 96.83 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.1254869 | 3.41467 | 27541.188 | 84.86 |
|
||
| ^1B1 | 2 | 0.2288289 | 6.22675 | 50222.132 | 87.16 |
|
||
| ^1B1 | 3 | 0.3640533 | 9.90639 | 79900.458 | 9.05 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.0932526 | 2.53753 | 20466.583 | 98.17 |
|
||
| ^3B1 | 2 | 0.2165088 | 5.89150 | 47518.182 | 96.69 |
|
||
| ^3B1 | 3 | 0.3142960 | 8.55243 | 68979.989 | 11.88 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.1254869 | 3.41467 | 27541.188 | 84.86 |
|
||
| ^1B2 | 2 | 0.2288289 | 6.22675 | 50222.132 | 87.16 |
|
||
| ^1B2 | 3 | 0.3640533 | 9.90639 | 79900.458 | 9.05 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.0932526 | 2.53753 | 20466.583 | 98.17 |
|
||
| ^3B2 | 2 | 0.2165088 | 5.89150 | 47518.182 | 96.69 |
|
||
| ^3B2 | 3 | 0.3142960 | 8.55243 | 68979.989 | 11.88 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.3383292 | 9.20640 | 74254.667 | 39.83 |
|
||
| ^1A2 | 2 | 0.4150339 | 11.29365 | 91089.404 | 43.64 |
|
||
| ^1A2 | 3 | 0.4959850 | 13.49644 | 108856.126 | 0.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.3538779 | 9.62951 | 77667.217 | 0.00 |
|
||
| ^3A2 | 2 | 0.3781226 | 10.28924 | 82988.314 | 96.89 |
|
||
| ^3A2 | 3 | 0.5008668 | 13.62928 | 109927.547 | 0.90 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -7.2331582560
|
||
2 ^1A1 -7.0923794679
|
||
3 ^1A1 -7.0811464864
|
||
1 ^3A1 -7.2509104351
|
||
2 ^3A1 -7.1156123411
|
||
3 ^3A1 -7.0846563357
|
||
1 ^1B1 -7.1753644269
|
||
2 ^1B1 -7.0720224423
|
||
3 ^1B1 -6.9367980374
|
||
1 ^3B1 -7.2075987018
|
||
2 ^3B1 -7.0843425430
|
||
3 ^3B1 -6.9865553565
|
||
1 ^1B2 -7.1753644269
|
||
2 ^1B2 -7.0720224423
|
||
3 ^1B2 -6.9367980374
|
||
1 ^3B2 -7.2075987018
|
||
2 ^3B2 -7.0843425430
|
||
3 ^3B2 -6.9865553565
|
||
1 ^1A2 -6.9625221533
|
||
2 ^1A2 -6.8858174459
|
||
3 ^1A2 -6.8048663063
|
||
1 ^3A2 -6.9469734313
|
||
2 ^3A2 -6.9227287284
|
||
3 ^3A2 -6.7999845536
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 249.258 38.578
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 17:18:11 2019
|
||
Host name : nazare086.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 4 minutes 9 seconds
|
||
Total wall time used in DALTON: 38.64 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 17:18:11 2019
|
||
Host name : nazare086.cluster
|