8234 lines
327 KiB
Plaintext
8234 lines
327 KiB
Plaintext
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************************************************************************
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*************** Dalton - An Electronic Structure Program ***************
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************************************************************************
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This is output from DALTON release Dalton2017.alpha (2017)
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( Web site: http://daltonprogram.org )
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----------------------------------------------------------------------------
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NOTE:
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||
|
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Dalton is an experimental code for the evaluation of molecular
|
||
properties using (MC)SCF, DFT, CI, and CC wave functions.
|
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The authors accept no responsibility for the performance of
|
||
the code or for the correctness of the results.
|
||
|
||
The code (in whole or part) is provided under a licence and
|
||
is not to be reproduced for further distribution without
|
||
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:
|
||
|
||
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
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||
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
|
||
P. Dahle, E. K. Dalskov, U. Ekstroem,
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||
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
|
||
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
|
||
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,
|
||
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
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||
and H. Agren,
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"The Dalton quantum chemistry program system",
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WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
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and
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Dalton, a Molecular Electronic Structure Program,
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Release Dalton2017.alpha (2017), see http://daltonprogram.org
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----------------------------------------------------------------------------
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Authors in alphabetical order (major contribution(s) in parenthesis):
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||
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
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||
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
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||
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
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||
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
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||
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
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Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
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Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
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||
Ove Christiansen, Aarhus University, Denmark (CC module)
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||
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
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||
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
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Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
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Paal Dahle, University of Oslo, Norway (Parallelization)
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Erik K. Dalskov, UNI-C, Denmark (SOPPA)
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Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
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Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
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||
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
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||
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
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Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
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||
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
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||
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
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||
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
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Christof Haettig, Ruhr-University Bochum, Germany (CC module)
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Kasper Hald, Aarhus University, Denmark (CC module)
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Asger Halkier, Aarhus University, Denmark (CC module)
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Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
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Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
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||
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
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||
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
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||
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
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||
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
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||
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
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||
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
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||
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
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||
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
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||
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
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||
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
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||
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
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||
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
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||
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
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||
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
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||
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
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||
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
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||
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
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||
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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||
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
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Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
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Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
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||
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
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||
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
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||
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
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||
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
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||
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
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||
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
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||
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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||
Anders Osted, Copenhagen University, Denmark (QM/MM)
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||
Martin J. Packer, University of Sheffield, UK (SOPPA)
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||
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
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||
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
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Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
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||
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
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||
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
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||
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
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||
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
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||
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
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||
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
|
||
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
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||
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
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||
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
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||
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
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||
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
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||
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
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||
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
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||
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
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||
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
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||
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
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||
David P. Tew, University of Bristol, England (CCSD(R12))
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||
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
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||
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
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||
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
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||
--------------------------------------------------------------------------------
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Date and time (Linux) : Wed Oct 9 14:36:59 2019
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Host name : nazare072.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/CO/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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||
-----------------------
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Who compiled | blondel-a
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Host | jaws.cluster
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||
System | Linux-3.10.0-862.9.1.el7.x86_64
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||
CMake generator | Unix Makefiles
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||
Processor | x86_64
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||
64-bit integers | ON
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||
MPI | OFF
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||
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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||
| ibraries_2018.3.222/linux/bin/intel64/ifort
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||
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
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||
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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||
| ibraries_2018.3.222/linux/bin/intel64/icc
|
||
C compiler version | icc (ICC) 18.0.3 20180410
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||
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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||
| ibraries_2018.3.222/linux/bin/intel64/icpc
|
||
C++ compiler version | icpc (ICC) 18.0.3 20180410
|
||
Static linking | ON
|
||
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
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||
Git branch | master
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||
Configuration time | 2018-07-26 15:11:23.544354
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|
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|
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Content of the .dal input file
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||
----------------------------------
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**DALTON INPUT
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||
.RUN WAVE FUNCTIONS
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**INTEGRALS
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.DIPLEN
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.DEROVL
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||
.DERHAM
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||
**WAVE FUNCTIONS
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||
.CC
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||
*CC INP
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||
.CC2
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||
.CCSD
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||
.CC3
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*CCEXCI
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||
.NCCEXCI
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||
3 3 3 3
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3 3 3 3
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**END OF DALTON INPUT
|
||
|
||
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Content of the .mol file
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||
----------------------------
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BASIS
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||
cc-pVDZ
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CO/Scan
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Dalton Run w/o symmetry
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AtomTypes=2 Charge=0 Cartesian
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||
Charge=6.0 Atoms=1
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||
C 0.0000000 0.0000000000 0.000
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||
Charge=8.0 Atoms=1
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||
O 0.00000000 0.0000000000 2.400
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||
|
||
|
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*******************************************************************
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*********** Output from DALTON general input processing ***********
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||
*******************************************************************
|
||
|
||
--------------------------------------------------------------------------------
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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
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||
"Old" integral transformation used (limited to max 255 basis functions)
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Wave function sections will be executed (SIRIUS module)
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||
--------------------------------------------------------------------------------
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|
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|
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****************************************************************************
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*************** Output of molecule and basis set information ***************
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****************************************************************************
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The two title cards from your ".mol" input:
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------------------------------------------------------------------------
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1: CO/Scan
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2: Dalton Run w/o symmetry
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------------------------------------------------------------------------
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Atomic type no. 1
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--------------------
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Nuclear charge: 6.00000
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Number of symmetry independent centers: 1
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Number of basis sets to read; 2
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Basis set file used for this atomic type with Z = 6 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
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Atomic type no. 2
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--------------------
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Nuclear charge: 8.00000
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Number of symmetry independent centers: 1
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Number of basis sets to read; 2
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Basis set file used for this atomic type with Z = 8 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
|
||
|
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|
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SYMADD: Requested addition of symmetry
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--------------------------------------
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|
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Symmetry test threshold: 5.00E-06
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|
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@ The molecule is centered at center of mass and rotated
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@ so principal axes of inertia are along coordinate axes.
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||
|
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Symmetry class found: C(oo,v)
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||
|
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Symmetry Independent Centres
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----------------------------
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8 : 0.00000000 0.00000000 1.02875826 Isotope 1
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6 : 0.00000000 0.00000000 -1.37124174 Isotope 1
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||
|
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The following elements were found: X Y
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||
|
||
|
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SYMGRP: Point group information
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||
-------------------------------
|
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@ Full point group is: C(oo,v)
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||
@ Represented as: C2v
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@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
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||
|
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* The point group was generated by:
|
||
|
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Reflection in the yz-plane
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||
Reflection in the xz-plane
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||
|
||
* 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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||
-----+--------------------
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||
A1 | A1 B1 B2 A2
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||
B1 | B1 A1 A2 B2
|
||
B2 | B2 A2 A1 B1
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||
A2 | A2 B2 B1 A1
|
||
|
||
|
||
Isotopic Masses
|
||
---------------
|
||
|
||
C 12.000000
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||
O 15.994915
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||
|
||
Total mass: 27.994915 amu
|
||
Natural abundance: 98.663 %
|
||
|
||
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
||
|
||
|
||
Atoms and basis sets
|
||
--------------------
|
||
|
||
Number of atom types : 2
|
||
Total number of atoms: 2
|
||
|
||
Basis set used is "cc-pVDZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
C 1 6.0000 27 15 [9s4p1d|3s2p1d]
|
||
O 1 8.0000 27 15 [9s4p1d|3s2p1d]
|
||
----------------------------------------------------------------------
|
||
total: 2 14.0000 54 30
|
||
----------------------------------------------------------------------
|
||
Cartesian basis used.
|
||
(Note that d, f, ... atomic GTOs are not all normalized.)
|
||
|
||
Threshold for neglecting AO integrals: 1.00D-12
|
||
|
||
|
||
Cartesian Coordinates (a.u.)
|
||
----------------------------
|
||
|
||
Total number of coordinates: 6
|
||
C : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.3712417416
|
||
O : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.0287582584
|
||
|
||
|
||
Symmetry Coordinates
|
||
--------------------
|
||
|
||
Number of coordinates in each symmetry: 2 2 2 0
|
||
|
||
Symmetry A1 ( 1)
|
||
|
||
1 C z 3
|
||
2 O z 6
|
||
|
||
Symmetry B1 ( 2)
|
||
|
||
3 C x 1
|
||
4 O x 4
|
||
|
||
Symmetry B2 ( 3)
|
||
|
||
5 C y 2
|
||
6 O y 5
|
||
|
||
|
||
Interatomic separations (in Angstrom):
|
||
--------------------------------------
|
||
|
||
C O
|
||
------ ------
|
||
C : 0.000000
|
||
O : 1.270025 0.000000
|
||
|
||
|
||
Max interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr)
|
||
between atoms 2 and 1, "O " and "C ".
|
||
|
||
Min YX interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr)
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: O C 1.270025
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 11.058820 0.000000 1.000000 0.000000
|
||
IC 11.058820 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 45699.18 MHz ( 1.524361 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 20.000000000000 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 16 6 6 2
|
||
|
||
|
||
Symmetry A1 ( 1)
|
||
|
||
1 C s 1
|
||
2 C s 2
|
||
3 C s 3
|
||
4 C pz 6
|
||
5 C pz 9
|
||
6 C dxx 10
|
||
7 C dyy 13
|
||
8 C dzz 15
|
||
9 O s 16
|
||
10 O s 17
|
||
11 O s 18
|
||
12 O pz 21
|
||
13 O pz 24
|
||
14 O dxx 25
|
||
15 O dyy 28
|
||
16 O dzz 30
|
||
|
||
|
||
Symmetry B1 ( 2)
|
||
|
||
17 C px 4
|
||
18 C px 7
|
||
19 C dxz 12
|
||
20 O px 19
|
||
21 O px 22
|
||
22 O dxz 27
|
||
|
||
|
||
Symmetry B2 ( 3)
|
||
|
||
23 C py 5
|
||
24 C py 8
|
||
25 C dyz 14
|
||
26 O py 20
|
||
27 O py 23
|
||
28 O dyz 29
|
||
|
||
|
||
Symmetry A2 ( 4)
|
||
|
||
29 C dxy 11
|
||
30 O dxy 26
|
||
|
||
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 0.00261562 0.00664824 0.02217613
|
||
|
||
|
||
|
||
Threshold for neglecting two-electron integrals: 1.00D-12
|
||
HERMIT - Number of two-electron integrals written: 28697 ( 26.5% )
|
||
HERMIT - Megabytes written: 0.330
|
||
|
||
Total CPU time used in HERMIT: 0.09 seconds
|
||
Total wall time used in HERMIT: 0.04 seconds
|
||
|
||
|
||
.----------------------------------.
|
||
| End of Integral Section (HERMIT) |
|
||
`----------------------------------'
|
||
|
||
|
||
|
||
.--------------------------------------------.
|
||
| Starting in Wave Function Section (SIRIUS) |
|
||
`--------------------------------------------'
|
||
|
||
NCCEXCI for singlet: 3 3 3 3
|
||
NCCEXCI for triplet: 3 3 3 3
|
||
|
||
*** Output from Huckel module :
|
||
|
||
Using EWMO model: T
|
||
Using EHT model: F
|
||
Number of Huckel orbitals each symmetry: 6 2 2 0
|
||
|
||
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
|
||
which normally is better than Extended Huckel Theory.
|
||
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 1
|
||
-20.683928 -11.344074 -1.516637 -0.802343 -0.479996
|
||
-0.177921
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 2
|
||
-0.691926 -0.331174
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 3
|
||
-0.691926 -0.331174
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 14:37:00 2019
|
||
Host name : nazare072.cluster
|
||
|
||
Title lines from ".mol" input file:
|
||
CO/Scan
|
||
Dalton Run w/o symmetry
|
||
|
||
Print level on unit LUPRI = 2 is 0
|
||
Print level on unit LUW4 = 2 is 5
|
||
|
||
@ (Integral direct) CC calculation.
|
||
|
||
@ This is a combination run starting with
|
||
@ a restricted, closed shell Hartree-Fock calculation
|
||
|
||
|
||
Initial molecular orbitals are obtained according to
|
||
".MOSTART EWMO " input option
|
||
|
||
Wave function specification
|
||
============================
|
||
|
||
For the specification of the Coupled Cluster: see later.
|
||
|
||
@ Wave function type --- CC ---
|
||
@ Number of closed shell electrons 14
|
||
@ Number of electrons in active shells 0
|
||
@ Total charge of the molecule 0
|
||
|
||
@ Spin multiplicity and 2 M_S 1 0
|
||
@ Total number of symmetries 4 (point group: C2v)
|
||
@ Reference state symmetry 1 (irrep name : A1 )
|
||
|
||
Orbital specifications
|
||
======================
|
||
@ Abelian symmetry species All | 1 2 3 4
|
||
@ | A1 B1 B2 A2
|
||
--- | --- --- --- ---
|
||
@ Total number of orbitals 30 | 16 6 6 2
|
||
@ Number of basis functions 30 | 16 6 6 2
|
||
|
||
** Automatic occupation of RHF orbitals **
|
||
|
||
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
||
-- Initial occupation of symmetries is :
|
||
@ Occupied SCF orbitals 7 | 5 1 1 0
|
||
|
||
Maximum number of Fock iterations 0
|
||
Maximum number of DIIS iterations 60
|
||
Maximum number of QC-SCF iterations 60
|
||
Threshold for SCF convergence 1.00D-06
|
||
|
||
|
||
Changes of defaults for CC:
|
||
---------------------------
|
||
|
||
|
||
-Iterative triple excitations included
|
||
-Excitation energies calculated
|
||
|
||
|
||
|
||
***********************************************
|
||
***** DIIS acceleration of SCF iterations *****
|
||
***********************************************
|
||
|
||
C1-DIIS algorithm; max error vectors = 8
|
||
|
||
Automatic occupation of symmetries with 14 electrons.
|
||
|
||
Iter Total energy Error norm Delta(E) SCF occupation
|
||
-----------------------------------------------------------------------------
|
||
|
||
Calculating AOSUPINT
|
||
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
||
Threshold for discarding integrals : 1.00D-12 )
|
||
@ 1 -112.495601515 1.82D+00 -1.12D+02 5 1 1 0
|
||
Virial theorem: -V/T = 2.006765
|
||
@ MULPOP C 0.40; O -0.40;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -112.684086338 5.11D-01 -1.88D-01 5 1 1 0
|
||
Virial theorem: -V/T = 2.008957
|
||
@ MULPOP C 0.05; O -0.05;
|
||
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -112.696506989 2.99D-01 -1.24D-02 5 1 1 0
|
||
Virial theorem: -V/T = 2.004093
|
||
@ MULPOP C 0.29; O -0.29;
|
||
3 Level shift: doubly occupied orbital energies shifted by -1.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -112.700559356 4.70D-02 -4.05D-03 5 1 1 0
|
||
Virial theorem: -V/T = 2.006997
|
||
@ MULPOP C 0.23; O -0.23;
|
||
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -112.700815885 1.20D-02 -2.57D-04 5 1 1 0
|
||
Virial theorem: -V/T = 2.006807
|
||
@ MULPOP C 0.23; O -0.23;
|
||
5 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -112.700839477 5.95D-03 -2.36D-05 5 1 1 0
|
||
Virial theorem: -V/T = 2.006771
|
||
@ MULPOP C 0.23; O -0.23;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -112.700843184 8.42D-04 -3.71D-06 5 1 1 0
|
||
Virial theorem: -V/T = 2.006789
|
||
@ MULPOP C 0.23; O -0.23;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -112.700843284 7.60D-05 -9.99D-08 5 1 1 0
|
||
Virial theorem: -V/T = 2.006792
|
||
@ MULPOP C 0.23; O -0.23;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -112.700843285 5.70D-06 -7.98D-10 5 1 1 0
|
||
Virial theorem: -V/T = 2.006791
|
||
@ MULPOP C 0.23; O -0.23;
|
||
-----------------------------------------------------------------------------
|
||
@ 10 -112.700843285 6.97D-07 -4.09D-12 5 1 1 0
|
||
|
||
@ *** DIIS converged in 10 iterations !
|
||
@ Converged SCF energy, gradient: -112.700843284873 6.97D-07
|
||
- total time used in SIRFCK : 0.00 seconds
|
||
|
||
|
||
*** SCF orbital energy analysis ***
|
||
|
||
Only the 20 lowest virtual orbital energies printed in each symmetry.
|
||
|
||
Number of electrons : 14
|
||
Orbital occupations : 5 1 1 0
|
||
|
||
Sym Hartree-Fock orbital energies
|
||
|
||
1 A1 -20.67043689 -11.42294920 -1.43044073 -0.79147396 -0.55948786
|
||
0.36402091 0.62991331 0.80399377 1.08330655 1.33843472
|
||
1.82362587 2.04072955 2.62979864 2.92843025 3.67842575
|
||
5.93539795
|
||
|
||
2 B1 -0.57899396 0.09994993 0.66642663 1.24241586 1.46475874
|
||
3.29565785
|
||
|
||
3 B2 -0.57899396 0.09994993 0.66642663 1.24241586 1.46475874
|
||
3.29565785
|
||
|
||
4 A2 1.33843472 2.92843025
|
||
|
||
E(LUMO) : 0.09994993 au (symmetry 3)
|
||
- E(HOMO) : -0.55948786 au (symmetry 1)
|
||
------------------------------------------
|
||
gap : 0.65943779 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.034 0.008
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep A1 in C2v )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -112.700843284873
|
||
@ Nuclear repulsion: 20.000000000000
|
||
@ Electronic energy: -132.700843284873
|
||
|
||
@ Final gradient norm: 0.000000696804
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 14:37:00 2019
|
||
Host name : nazare072.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 C :s 0.0001 1.0002 -0.0074 0.0159 -0.0045 -0.0786 0.5726
|
||
2 C :s 0.0004 0.0028 0.3866 0.7444 0.5307 -0.0858 2.4541
|
||
3 C :s 0.0010 0.0021 -0.1442 -0.1864 0.2117 1.4996 -3.3865
|
||
4 C :pz 0.0001 0.0039 0.2625 0.1216 -0.6901 0.1946 -0.5859
|
||
5 C :pz 0.0006 -0.0014 -0.1049 -0.0963 0.1556 1.5470 0.5664
|
||
6 C :dxx -0.0000 -0.0012 -0.0097 -0.0028 0.0067 -0.0168 0.1651
|
||
7 C :dyy -0.0000 -0.0012 -0.0097 -0.0028 0.0067 -0.0168 0.1651
|
||
8 C :dzz -0.0003 -0.0001 0.0253 0.0124 -0.0262 0.0077 0.1836
|
||
9 O :s 1.0005 0.0000 -0.0051 -0.0023 -0.0018 0.0646 0.0137
|
||
10 O :s 0.0034 0.0011 0.8435 -0.4607 0.0070 -0.1946 0.1136
|
||
11 O :s -0.0018 -0.0029 -0.0853 -0.1055 0.0503 -1.5614 0.0985
|
||
12 O :pz -0.0020 -0.0004 -0.1771 -0.6163 0.4820 0.2316 0.1199
|
||
13 O :pz 0.0018 0.0016 0.0488 0.0504 -0.0102 0.5941 -0.0826
|
||
14 O :dxx -0.0006 0.0001 -0.0021 -0.0026 0.0019 0.0252 0.0005
|
||
15 O :dyy -0.0006 0.0001 -0.0021 -0.0026 0.0019 0.0252 0.0005
|
||
16 O :dzz -0.0005 -0.0001 0.0103 0.0145 -0.0096 0.0033 -0.0037
|
||
|
||
Orbital 8 9 10 11 12 13 14
|
||
1 C :s -0.2654 0.2098 -0.0000 -0.0312 0.0678 0.1733 0.0000
|
||
2 C :s -1.3374 0.7098 -0.0000 -0.0883 -0.3704 2.5167 0.0000
|
||
3 C :s 1.3774 0.0849 0.0000 -1.9251 -0.5073 -0.0916 0.0000
|
||
4 C :pz -1.4613 0.5031 0.0000 -0.6302 -0.2635 -0.4569 -0.0000
|
||
5 C :pz 1.4755 0.0600 0.0000 -1.0920 -0.2679 0.0093 0.0000
|
||
6 C :dxx -0.1021 -0.0809 0.4953 0.1288 0.4957 -0.6694 0.0818
|
||
7 C :dyy -0.1021 -0.0809 -0.4953 0.1288 0.4957 -0.6694 -0.0818
|
||
8 C :dzz 0.1076 0.3071 0.0000 -0.2956 -0.4749 -1.0421 0.0000
|
||
9 O :s 0.0489 -0.0594 0.0000 -0.7954 0.2131 0.0879 0.0000
|
||
10 O :s 0.3856 -0.4246 0.0000 -3.0537 0.9499 0.3796 0.0000
|
||
11 O :s -0.6284 -0.2716 -0.0000 5.9650 -0.3772 0.0909 -0.0000
|
||
12 O :pz -0.5898 -0.9588 0.0000 -0.0825 -1.0873 -0.5084 0.0000
|
||
13 O :pz 0.0185 1.9477 -0.0000 -1.1864 0.8393 -0.0667 0.0000
|
||
14 O :dxx 0.0333 -0.0322 0.0372 -0.1238 0.0445 0.0014 -0.5006
|
||
15 O :dyy 0.0333 -0.0322 -0.0372 -0.1238 0.0445 0.0014 0.5006
|
||
16 O :dzz -0.0523 -0.0335 -0.0000 -0.2302 0.0629 0.0877 0.0000
|
||
|
||
Orbital 15
|
||
1 C :s 0.2742
|
||
2 C :s 1.1767
|
||
3 C :s -0.0488
|
||
4 C :pz 1.2687
|
||
5 C :pz -0.0975
|
||
6 C :dxx -0.0701
|
||
7 C :dyy -0.0701
|
||
8 C :dzz 0.3599
|
||
9 O :s 0.2901
|
||
10 O :s 1.0549
|
||
11 O :s -2.4717
|
||
12 O :pz 0.1868
|
||
13 O :pz 0.9416
|
||
14 O :dxx 0.3486
|
||
15 O :dyy 0.3486
|
||
16 O :dzz -0.6703
|
||
|
||
Molecular orbitals for symmetry species 2 (B1 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6
|
||
1 C :px -0.4027 -0.7181 -1.5462 0.0419 -0.1446 0.2420
|
||
2 C :px 0.0343 -0.3438 1.7854 -0.4431 0.3387 0.0694
|
||
3 C :dxz -0.0569 0.0107 -0.0441 -0.0808 1.0348 0.5448
|
||
4 O :px -0.8022 0.4916 -0.0134 -1.4078 -0.1971 0.0567
|
||
5 O :px -0.0156 0.2020 -0.0798 1.8866 -0.3223 -0.3761
|
||
6 O :dxz 0.0266 0.0092 0.0365 0.0314 -0.1258 1.0715
|
||
|
||
Molecular orbitals for symmetry species 3 (B2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6
|
||
1 C :py -0.4027 -0.7181 -1.5462 0.0419 -0.1446 0.2420
|
||
2 C :py 0.0343 -0.3438 1.7854 -0.4431 0.3387 0.0694
|
||
3 C :dyz -0.0569 0.0107 -0.0441 -0.0808 1.0348 0.5448
|
||
4 O :py -0.8022 0.4916 -0.0134 -1.4078 -0.1971 0.0567
|
||
5 O :py -0.0156 0.2020 -0.0798 1.8866 -0.3223 -0.3761
|
||
6 O :dyz 0.0266 0.0092 0.0365 0.0314 -0.1258 1.0715
|
||
|
||
Molecular orbitals for symmetry species 4 (A2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2
|
||
1 C :dxy -0.9906 -0.1636
|
||
2 O :dxy -0.0745 1.0012
|
||
|
||
Total CPU time used in SIRIUS : 0.08 seconds
|
||
Total wall time used in SIRIUS : 0.02 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 14:37:00 2019
|
||
Host name : nazare072.cluster
|
||
|
||
NOTE: 1 informational messages have been issued.
|
||
Check output, result, and error files for "INFO".
|
||
|
||
|
||
.---------------------------------------.
|
||
| End of Wave Function Section (SIRIUS) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
.------------------------------------------.
|
||
| Starting in Coupled Cluster Section (CC) |
|
||
`------------------------------------------'
|
||
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* START OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 65
|
||
Number of t2 amplitudes : 3837
|
||
Total number of amplitudes in ccsd : 3902
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -113.0235258595199355
|
||
Iter. 1: Coupled cluster CC2 energy : -113.0218214755329456
|
||
Iter. 2: Coupled cluster CC2 energy : -113.0336124713715975
|
||
Iter. 3: Coupled cluster CC2 energy : -113.0391029459354684
|
||
Iter. 4: Coupled cluster CC2 energy : -113.0388538841416448
|
||
Iter. 5: Coupled cluster CC2 energy : -113.0388237480825353
|
||
Iter. 6: Coupled cluster CC2 energy : -113.0388438228916499
|
||
Iter. 7: Coupled cluster CC2 energy : -113.0388403847660754
|
||
Iter. 8: Coupled cluster CC2 energy : -113.0388392192196392
|
||
Iter. 9: Coupled cluster CC2 energy : -113.0388393218818663
|
||
Iter. 10: Coupled cluster CC2 energy : -113.0388394934692258
|
||
Iter. 11: Coupled cluster CC2 energy : -113.0388395168368589
|
||
Iter. 12: Coupled cluster CC2 energy : -113.0388395376630086
|
||
Iter. 13: Coupled cluster CC2 energy : -113.0388395419025187
|
||
|
||
CC2 energy converged to within 0.10D-07 is -113.038839541903
|
||
Final 2-norm of the CC vector function: 5.05509309D-08
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -112.7008432849
|
||
|
||
Total MP2 energy: -113.0235258595
|
||
|
||
Total CC2 energy: -113.0388395419
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 3902
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 61
|
||
Start vector guessed from diagonal
|
||
... selected element no. 56
|
||
Start vector guessed from diagonal
|
||
... selected element no. 45
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3135056006 8.5309213503
|
||
2 0.4246329079 11.5548492047
|
||
3 0.5964080141 16.2290876178
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -112.725333941286905
|
||
@@ 1 2 -112.614206634014408
|
||
@@ 1 3 -112.442431527795435
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5309 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0715 %
|
||
|
||
Double Excitation Contribution : 3.9285 %
|
||
|
||
||T1||/||T2|| : 4.9452
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 56 | | 0.686154 |
|
||
| 3 3 | 1 1 | 61 | | -0.686154 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.088736 |
|
||
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.088736 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9784
|
||
|
||
Printed all single excitations greater than 0.196032
|
||
|
||
Printed all double excitations greater than 0.039641
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.5548 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.9802 %
|
||
|
||
Double Excitation Contribution : 7.0198 %
|
||
|
||
||T1||/||T2|| : 3.6394
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 45 | | 0.258837 |
|
||
| 2 2 | 1 1 | 56 | | 0.632510 |
|
||
| 3 3 | 1 1 | 61 | | 0.632510 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.096723 |
|
||
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.159315 |
|
||
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.096723 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9546
|
||
|
||
Printed all single excitations greater than 0.192852
|
||
|
||
Printed all double excitations greater than 0.052990
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.2291 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3225 %
|
||
|
||
Double Excitation Contribution : 4.6775 %
|
||
|
||
||T1||/||T2|| : 4.5143
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 45 | | 0.937701 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.066503 |
|
||
| 2 1 2 1 | 1 1 1 4 | 56 34 | 1574 | 0.082437 |
|
||
| 3 1 3 1 | 1 1 1 4 | 61 34 | 1864 | 0.082437 |
|
||
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | 0.054264 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9488
|
||
|
||
Printed all single excitations greater than 0.195266
|
||
|
||
Printed all double excitations greater than 0.043255
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 7739
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 61
|
||
Start vector guessed from diagonal
|
||
... selected element no. 56
|
||
Start vector guessed from diagonal
|
||
... selected element no. 45
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2408403928 6.5536004611
|
||
2 0.2731948457 7.4340099118
|
||
3 0.5231100265 14.2345479152
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -112.797999149127889
|
||
@@ 1 2 -112.765644696154325
|
||
@@ 1 3 -112.515729515399954
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5536 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9423 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6150 % / 0.4426 %
|
||
|
||
||T1||/||T2|| : 9.6719
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 56 | | 0.692496 |
|
||
| 3 3 | 1 1 | 61 | | 0.692496 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.059688 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9812
|
||
|
||
|
||
Printed all single excitations greater than 0.198940
|
||
|
||
|
||
Printed all double excitations greater than 0.020569
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4340 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7662 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2397 % / 0.9941 %
|
||
|
||
||T1||/||T2|| : 8.9470
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 56 | | -0.693960 |
|
||
| 3 3 | 1 1 | 61 | | 0.693960 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | 0.069892 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9839
|
||
|
||
|
||
Printed all single excitations greater than 0.198762
|
||
|
||
|
||
Printed all double excitations greater than 0.022216
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2345 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7904 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3756 % / 0.8341 %
|
||
|
||
||T1||/||T2|| : 9.0372
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 45 | | 0.968806 |
|
||
| 1 1 | 3 5 | 47 | | -0.205953 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 1 1 4 | 56 34 | (+) 1574 | 0.028744 |
|
||
| 2 1 2 1 | 1 1 1 4 | 56 34 | (-) 1574 | 0.037031 |
|
||
| 3 1 3 1 | 1 1 1 4 | 61 34 | (+) 1864 | 0.028744 |
|
||
| 3 1 3 1 | 1 1 1 4 | 61 34 | (-) 1864 | 0.037031 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9927
|
||
|
||
|
||
Printed all single excitations greater than 0.198787
|
||
|
||
|
||
Printed all double excitations greater than 0.021996
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3268
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 21
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
Start vector guessed from diagonal
|
||
... selected element no. 26
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2798677913 7.6155899975
|
||
2 0.4857787958 13.2187134528
|
||
3 0.6220279121 16.9262405055
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -112.758971750586937
|
||
@@ 2 2 -112.553060746131152
|
||
@@ 2 3 -112.416811629800108
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6156 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5963 %
|
||
|
||
Double Excitation Contribution : 4.4037 %
|
||
|
||
||T1||/||T2|| : 4.6592
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 21 | | 0.950682 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.108016 |
|
||
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.089427 |
|
||
| 1 1 2 1 | 9 5 1 3 | 34 27 | 1022 | 0.048629 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9622
|
||
|
||
Printed all single excitations greater than 0.195547
|
||
|
||
Printed all double excitations greater than 0.041970
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2187 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.3156 %
|
||
|
||
Double Excitation Contribution : 8.6844 %
|
||
|
||
||T1||/||T2|| : 3.2427
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 16 | | 0.921494 |
|
||
| 2 1 | 1 5 | 21 | | 0.193319 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 8 5 2 | 22 19 | 706 | 0.061690 |
|
||
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.071137 |
|
||
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.066841 |
|
||
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.158158 |
|
||
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.124992 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9698
|
||
|
||
Printed all single excitations greater than 0.191118
|
||
|
||
Printed all double excitations greater than 0.058939
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9262 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3923 %
|
||
|
||
Double Excitation Contribution : 4.6077 %
|
||
|
||
||T1||/||T2|| : 4.5501
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 26 | | 0.958476 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 4 1 2 5 | 9 45 | 1681 | -0.118388 |
|
||
| 2 1 1 1 | 4 1 3 5 | 14 45 | 1686 | -0.097538 |
|
||
| 1 1 2 1 | 11 11 1 4 | 36 44 | 1670 | 0.043961 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9717
|
||
|
||
Printed all single excitations greater than 0.195338
|
||
|
||
Printed all double excitations greater than 0.042931
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6498
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 21
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
Start vector guessed from diagonal
|
||
... selected element no. 26
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2071135123 5.6358453576
|
||
2 0.4071081852 11.0779772435
|
||
3 0.5853578071 15.9283961902
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -112.831726029626083
|
||
@@ 2 2 -112.631731356667515
|
||
@@ 2 3 -112.453481734771017
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.6358 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1369 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2496 % / 0.6135 %
|
||
|
||
||T1||/||T2|| : 10.7175
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 21 | | 0.979350 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.026206 |
|
||
| 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.026241 |
|
||
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.034633 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9807
|
||
|
||
|
||
Printed all single excitations greater than 0.199135
|
||
|
||
|
||
Printed all double excitations greater than 0.018580
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0780 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7948 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6216 % / 1.5836 %
|
||
|
||
||T1||/||T2|| : 6.6594
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 16 | | 0.971570 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.043254 |
|
||
| 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | -0.039691 |
|
||
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.043124 |
|
||
| 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.040048 |
|
||
| 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.039209 |
|
||
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.053122 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9774
|
||
|
||
|
||
Printed all single excitations greater than 0.197783
|
||
|
||
|
||
Printed all double excitations greater than 0.029700
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9284 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7091 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3379 % / 0.9530 %
|
||
|
||
||T1||/||T2|| : 8.7445
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 26 | | 0.965222 |
|
||
| 1 2 | 3 1 | 28 | | -0.200003 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 4 1 2 5 | 9 45 | (-) 1681 | 0.051522 |
|
||
| 2 1 1 1 | 4 1 3 5 | 14 45 | (+) 1686 | -0.039845 |
|
||
| 2 1 1 1 | 4 1 3 5 | 14 45 | (-) 1686 | 0.046465 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9890
|
||
|
||
|
||
Printed all single excitations greater than 0.198705
|
||
|
||
|
||
Printed all double excitations greater than 0.022723
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3268
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 21
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
Start vector guessed from diagonal
|
||
... selected element no. 28
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2798677913 7.6155899975
|
||
2 0.4857787958 13.2187134528
|
||
3 0.6220279121 16.9262405055
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -112.758971750586937
|
||
@@ 3 2 -112.553060746131152
|
||
@@ 3 3 -112.416811629800108
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6156 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5963 %
|
||
|
||
Double Excitation Contribution : 4.4037 %
|
||
|
||
||T1||/||T2|| : 4.6592
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 21 | | 0.950682 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.089427 |
|
||
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.108016 |
|
||
| 1 1 3 1 | 7 5 1 3 | 34 27 | 1022 | 0.048629 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9622
|
||
|
||
Printed all single excitations greater than 0.195547
|
||
|
||
Printed all double excitations greater than 0.041970
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2187 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.3156 %
|
||
|
||
Double Excitation Contribution : 8.6844 %
|
||
|
||
||T1||/||T2|| : 3.2427
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 16 | | 0.921494 |
|
||
| 3 1 | 1 5 | 21 | | 0.193319 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.066841 |
|
||
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.071137 |
|
||
| 4 1 2 1 | 2 8 1 2 | 27 19 | 711 | 0.061690 |
|
||
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.124992 |
|
||
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.158158 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9698
|
||
|
||
Printed all single excitations greater than 0.191118
|
||
|
||
Printed all double excitations greater than 0.058939
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9262 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3923 %
|
||
|
||
Double Excitation Contribution : 4.6077 %
|
||
|
||
||T1||/||T2|| : 4.5501
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 28 | | 0.958476 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 4 4 3 5 | 14 48 | 1800 | 0.043961 |
|
||
| 3 1 1 1 | 5 4 5 5 | 25 48 | 1811 | -0.097538 |
|
||
| 1 1 3 1 | 3 4 1 5 | 30 48 | 1816 | -0.118388 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9717
|
||
|
||
Printed all single excitations greater than 0.195338
|
||
|
||
Printed all double excitations greater than 0.042931
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6498
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 21
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
Start vector guessed from diagonal
|
||
... selected element no. 28
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2071135123 5.6358453576
|
||
2 0.4071081852 11.0779772435
|
||
3 0.5853578071 15.9283961902
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -112.831726029626083
|
||
@@ 3 2 -112.631731356667515
|
||
@@ 3 3 -112.453481734771017
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.6358 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1369 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2496 % / 0.6135 %
|
||
|
||
||T1||/||T2|| : 10.7175
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 21 | | 0.979350 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.034633 |
|
||
| 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.026206 |
|
||
| 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.026241 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9807
|
||
|
||
|
||
Printed all single excitations greater than 0.199135
|
||
|
||
|
||
Printed all double excitations greater than 0.018580
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0780 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7948 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6216 % / 1.5836 %
|
||
|
||
||T1||/||T2|| : 6.6594
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 16 | | 0.971570 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.043124 |
|
||
| 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.043254 |
|
||
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.053122 |
|
||
| 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | -0.040048 |
|
||
| 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.039209 |
|
||
| 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | 0.039691 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9774
|
||
|
||
|
||
Printed all single excitations greater than 0.197783
|
||
|
||
|
||
Printed all double excitations greater than 0.029700
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9284 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7091 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3379 % / 0.9530 %
|
||
|
||
||T1||/||T2|| : 8.7445
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 28 | | 0.965222 |
|
||
| 1 3 | 3 1 | 30 | | -0.200003 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 4 5 5 | 25 48 | (-) 1811 | 0.046465 |
|
||
| 1 1 3 1 | 3 4 1 5 | 30 48 | (-) 1816 | 0.051522 |
|
||
| 2 1 3 2 | 1 5 1 1 | 16 30 | (+) 3066 | 0.039845 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9890
|
||
|
||
|
||
Printed all single excitations greater than 0.198705
|
||
|
||
|
||
Printed all double excitations greater than 0.022723
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2764
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 11
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3012509124 8.1974543217
|
||
2 0.3135057378 8.5309250833
|
||
3 0.8465705905 23.0363575993
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -112.737588629472825
|
||
@@ 4 2 -112.725333804103045
|
||
@@ 4 3 -112.192268951391171
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.1975 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3394 %
|
||
|
||
Double Excitation Contribution : 4.6606 %
|
||
|
||
||T1||/||T2|| : 4.5229
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 16 | | -0.682986 |
|
||
| 3 2 | 1 1 | 11 | | 0.682989 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.079025 |
|
||
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.079025 |
|
||
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.079025 |
|
||
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.079025 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9787
|
||
|
||
Printed all single excitations greater than 0.195284
|
||
|
||
Printed all double excitations greater than 0.043177
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5309 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3943 %
|
||
|
||
Double Excitation Contribution : 5.6057 %
|
||
|
||
||T1||/||T2|| : 4.1035
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 16 | | 0.680133 |
|
||
| 3 2 | 1 1 | 11 | | 0.680142 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.091357 |
|
||
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.084560 |
|
||
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.084559 |
|
||
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.091356 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9778
|
||
|
||
Printed all single excitations greater than 0.194313
|
||
|
||
Printed all double excitations greater than 0.047353
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.0364 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.1922 %
|
||
|
||
Double Excitation Contribution : 8.8078 %
|
||
|
||
||T1||/||T2|| : 3.2177
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 2 1 | 17 | | 0.667094 |
|
||
| 3 2 | 2 1 | 12 | | 0.667133 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 1 6 1 4 | 11 39 | 2215 | -0.116175 |
|
||
| 2 1 3 1 | 1 6 1 4 | 16 39 | 2220 | -0.115215 |
|
||
| 2 1 3 1 | 1 11 1 5 | 16 55 | 2540 | -0.115210 |
|
||
| 4 2 1 2 | 1 1 1 1 | 1 56 | 2545 | -0.116169 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9714
|
||
|
||
Printed all single excitations greater than 0.190989
|
||
|
||
Printed all double excitations greater than 0.059356
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5508
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 11
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2731905355 7.4338926245
|
||
2 0.2980230734 8.1096203526
|
||
3 0.8455529165 23.0086652797
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -112.765649006384919
|
||
@@ 4 2 -112.740816468543557
|
||
@@ 4 3 -112.193286625440180
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4339 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7661 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2397 % / 0.9942 %
|
||
|
||
||T1||/||T2|| : 8.9466
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 16 | | 0.693970 |
|
||
| 3 2 | 1 1 | 11 | | 0.693950 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.036656 |
|
||
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.033235 |
|
||
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.033228 |
|
||
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.036659 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9839
|
||
|
||
|
||
Printed all single excitations greater than 0.198762
|
||
|
||
|
||
Printed all double excitations greater than 0.022217
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.1096 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4600 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2674 % / 1.2726 %
|
||
|
||
||T1||/||T2|| : 7.9959
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 16 | | 0.694096 |
|
||
| 3 2 | 1 1 | 11 | | -0.694049 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.043456 |
|
||
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | -0.036545 |
|
||
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.036549 |
|
||
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.043455 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9848
|
||
|
||
|
||
Printed all single excitations greater than 0.198454
|
||
|
||
|
||
Printed all double excitations greater than 0.024819
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.0087 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3464 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6196 % / 2.0340 %
|
||
|
||
||T1||/||T2|| : 6.0568
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 2 1 | 17 | | 0.689189 |
|
||
| 3 2 | 2 1 | 12 | | 0.689167 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 2 3 1 4 | 12 36 | (+) 2156 | 0.038412 |
|
||
| 3 1 2 1 | 1 6 1 4 | 11 39 | (-) 2215 | 0.056469 |
|
||
| 2 1 3 1 | 1 6 1 4 | 16 39 | (-) 2220 | 0.055964 |
|
||
| 2 1 3 1 | 1 11 1 5 | 16 55 | (+) 2540 | -0.038413 |
|
||
| 2 1 3 1 | 1 11 1 5 | 16 55 | (-) 2540 | 0.055965 |
|
||
| 4 2 1 2 | 1 1 1 1 | 1 56 | (-) 2545 | 0.056470 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9826
|
||
|
||
|
||
Printed all single excitations greater than 0.197329
|
||
|
||
|
||
Printed all double excitations greater than 0.032580
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 65
|
||
Number of t2 amplitudes : 3837
|
||
Total number of amplitudes in ccsd : 3902
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -113.0388395419025187
|
||
Iter. 1: Coupled cluster CCSD energy : -113.0082875924672123
|
||
Iter. 2: Coupled cluster CCSD energy : -113.0197839449785562
|
||
Iter. 3: Coupled cluster CCSD energy : -113.0235877122214845
|
||
Iter. 4: Coupled cluster CCSD energy : -113.0239364441135024
|
||
Iter. 5: Coupled cluster CCSD energy : -113.0239503701429129
|
||
Iter. 6: Coupled cluster CCSD energy : -113.0239023913235314
|
||
Iter. 7: Coupled cluster CCSD energy : -113.0238864191695285
|
||
Iter. 8: Coupled cluster CCSD energy : -113.0238838123882914
|
||
Iter. 9: Coupled cluster CCSD energy : -113.0238826662176592
|
||
Iter. 10: Coupled cluster CCSD energy : -113.0238828007749134
|
||
Iter. 11: Coupled cluster CCSD energy : -113.0238825534219274
|
||
Iter. 12: Coupled cluster CCSD energy : -113.0238825243233975
|
||
Iter. 13: Coupled cluster CCSD energy : -113.0238825296251690
|
||
|
||
CCSD energy converged to within 0.10D-07 is -113.023882529625
|
||
Final 2-norm of the CC vector function: 1.28310948D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -112.7008432849
|
||
|
||
Total RSTAR energy: -113.0388395419
|
||
|
||
Total CCSD energy: -113.0238825296
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 3902
|
||
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 0.2869261944 7.8076589149
|
||
2 0.4445841597 12.0977503838
|
||
3 0.6011822067 16.3590000066
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -112.736956335256423
|
||
@@ 1 2 -112.579298369905914
|
||
@@ 1 3 -112.422700322929714
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8077 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.6956 %
|
||
|
||
Double Excitation Contribution : 6.3044 %
|
||
|
||
||T1||/||T2|| : 3.8551
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 56 | | 0.676998 |
|
||
| 3 3 | 1 1 | 61 | | -0.676998 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.120343 |
|
||
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.120343 |
|
||
| 2 2 1 1 | 1 1 5 4 | 21 16 | 2371 | 0.051150 |
|
||
| 3 3 1 1 | 1 1 5 4 | 21 16 | 3112 | -0.051150 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9751
|
||
|
||
Printed all single excitations greater than 0.193593
|
||
|
||
Printed all double excitations greater than 0.050217
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0978 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.6197 %
|
||
|
||
Double Excitation Contribution : 7.3803 %
|
||
|
||
||T1||/||T2|| : 3.5425
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 45 | | 0.304167 |
|
||
| 2 2 | 1 1 | 56 | | 0.616969 |
|
||
| 3 3 | 1 1 | 61 | | 0.616969 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.112123 |
|
||
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.111750 |
|
||
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.112123 |
|
||
| 2 3 3 2 | 1 1 1 1 | 16 11 | 3758 | -0.075951 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9472
|
||
|
||
Printed all single excitations greater than 0.192478
|
||
|
||
Printed all double excitations greater than 0.054333
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3590 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.8554 %
|
||
|
||
Double Excitation Contribution : 9.1446 %
|
||
|
||
||T1||/||T2|| : 3.1521
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 45 | | 0.897636 |
|
||
| 2 2 | 1 1 | 56 | | -0.199948 |
|
||
| 3 3 | 1 1 | 61 | | -0.199948 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.088100 |
|
||
| 2 1 2 1 | 1 1 1 4 | 56 34 | 1574 | 0.074244 |
|
||
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.061402 |
|
||
| 3 1 3 1 | 1 1 1 4 | 61 34 | 1864 | 0.074244 |
|
||
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.061402 |
|
||
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.080531 |
|
||
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.080531 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9618
|
||
|
||
Printed all single excitations greater than 0.190636
|
||
|
||
Printed all double excitations greater than 0.060480
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 7739
|
||
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 0.2207614115 6.0072235874
|
||
2 0.2547535879 6.9321977591
|
||
3 0.5218605441 14.2005477686
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -112.803121118113211
|
||
@@ 1 2 -112.769128941727956
|
||
@@ 1 3 -112.502021985559281
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0072 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8995 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5659 % / 0.5346 %
|
||
|
||
||T1||/||T2|| : 9.4798
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 56 | | 0.692053 |
|
||
| 3 3 | 1 1 | 61 | | 0.692053 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.057405 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9804
|
||
|
||
|
||
Printed all single excitations greater than 0.198896
|
||
|
||
|
||
Printed all double excitations greater than 0.020981
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9322 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5606 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1659 % / 1.2735 %
|
||
|
||
||T1||/||T2|| : 8.2749
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 56 | | -0.692955 |
|
||
| 3 3 | 1 1 | 61 | | 0.692955 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | 0.080555 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9833
|
||
|
||
|
||
Printed all single excitations greater than 0.198555
|
||
|
||
|
||
Printed all double excitations greater than 0.023995
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2005 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1765 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2362 % / 1.5873 %
|
||
|
||
||T1||/||T2|| : 7.3376
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 45 | | 0.961625 |
|
||
| 1 1 | 3 5 | 47 | | -0.221689 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 1 1 4 | 56 34 | (-) 1574 | 0.037382 |
|
||
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.030596 |
|
||
| 3 1 3 1 | 1 1 1 4 | 61 34 | (-) 1864 | 0.037382 |
|
||
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.030596 |
|
||
| 2 2 1 1 | 1 1 5 4 | 21 16 | (-) 2371 | 0.031447 |
|
||
| 1 2 2 1 | 1 1 1 5 | 26 21 | (-) 2491 | -0.031133 |
|
||
| 3 3 1 1 | 1 1 5 4 | 21 16 | (-) 3112 | 0.031447 |
|
||
| 1 3 3 1 | 1 1 1 5 | 28 21 | (-) 3285 | -0.031133 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9912
|
||
|
||
|
||
Printed all single excitations greater than 0.198168
|
||
|
||
|
||
Printed all double excitations greater than 0.027007
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3268
|
||
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 0.2768044714 7.5322328229
|
||
2 0.4677882129 12.7291647899
|
||
3 0.6042893554 16.4435498245
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -112.747078058204764
|
||
@@ 2 2 -112.556094316733081
|
||
@@ 2 3 -112.419593174199804
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5322 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7140 %
|
||
|
||
Double Excitation Contribution : 5.2860 %
|
||
|
||
||T1||/||T2|| : 4.2329
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 21 | | 0.948433 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.117444 |
|
||
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.077943 |
|
||
| 1 1 2 1 | 9 5 1 3 | 34 27 | 1022 | 0.047729 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9600
|
||
|
||
Printed all single excitations greater than 0.194642
|
||
|
||
Printed all double excitations greater than 0.045983
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.7292 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 75.6351 %
|
||
|
||
Double Excitation Contribution : 24.3649 %
|
||
|
||
||T1||/||T2|| : 1.7619
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 16 | | 0.846360 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.362673 |
|
||
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.171056 |
|
||
| 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.202137 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9581
|
||
|
||
Printed all single excitations greater than 0.173937
|
||
|
||
Printed all double excitations greater than 0.098722
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4435 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.7036 %
|
||
|
||
Double Excitation Contribution : 15.2964 %
|
||
|
||
||T1||/||T2|| : 2.3532
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 26 | | 0.900000 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 4 1 2 5 | 9 45 | 1681 | -0.131689 |
|
||
| 2 1 1 1 | 4 1 3 5 | 14 45 | 1686 | -0.081894 |
|
||
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.090452 |
|
||
| 4 3 1 1 | 1 1 1 5 | 1 21 | 2871 | -0.234684 |
|
||
| 2 3 3 1 | 1 5 1 4 | 16 20 | 2866 | -0.092489 |
|
||
| 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.146761 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9630
|
||
|
||
Printed all single excitations greater than 0.184069
|
||
|
||
Printed all double excitations greater than 0.078221
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6498
|
||
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 0.2020797289 5.4988691440
|
||
2 0.4039530792 10.9921224397
|
||
3 0.5319782399 14.4758642780
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -112.821802800731362
|
||
@@ 2 2 -112.619929450470877
|
||
@@ 2 3 -112.491904289698965
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.4989 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8834 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1901 % / 0.9266 %
|
||
|
||
||T1||/||T2|| : 9.4104
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 21 | | 0.976811 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.022300 |
|
||
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.037569 |
|
||
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.024627 |
|
||
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.032605 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9786
|
||
|
||
|
||
Printed all single excitations greater than 0.198880
|
||
|
||
|
||
Printed all double excitations greater than 0.021134
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9921 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0625 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3818 % / 2.5557 %
|
||
|
||
||T1||/||T2|| : 5.7483
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 16 | | 0.965958 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.047964 |
|
||
| 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.039829 |
|
||
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.088411 |
|
||
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.070833 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9746
|
||
|
||
|
||
Printed all single excitations greater than 0.197041
|
||
|
||
|
||
Printed all double excitations greater than 0.034278
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.4759 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 19.9675 %
|
||
|
||
Double Excitation Contribution (+/-): 12.4061 % / 67.6264 %
|
||
|
||
||T1||/||T2|| : 0.4995
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 26 | | 0.357818 |
|
||
| 1 2 | 3 1 | 28 | | -0.107551 |
|
||
| 2 1 | 1 4 | 16 | | 0.186150 |
|
||
| 2 1 | 1 5 | 21 | | 0.099225 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.461774 |
|
||
| 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | -0.324415 |
|
||
| 4 1 1 3 | 2 3 3 1 | 6 30 | (-) 3056 | 0.181975 |
|
||
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | 0.602925 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9483
|
||
|
||
|
||
Printed all single excitations greater than 0.089370
|
||
|
||
|
||
Printed all double excitations greater than 0.178922
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3268
|
||
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 0.2768044714 7.5322328229
|
||
2 0.4677882129 12.7291647899
|
||
3 0.6042893554 16.4435498245
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -112.747078058204778
|
||
@@ 3 2 -112.556094316733081
|
||
@@ 3 3 -112.419593174199818
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5322 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7140 %
|
||
|
||
Double Excitation Contribution : 5.2860 %
|
||
|
||
||T1||/||T2|| : 4.2329
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 21 | | 0.948433 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.077943 |
|
||
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.117444 |
|
||
| 1 1 3 1 | 7 5 1 3 | 34 27 | 1022 | 0.047729 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9600
|
||
|
||
Printed all single excitations greater than 0.194642
|
||
|
||
Printed all double excitations greater than 0.045983
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.7292 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 75.6351 %
|
||
|
||
Double Excitation Contribution : 24.3649 %
|
||
|
||
||T1||/||T2|| : 1.7619
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 16 | | 0.846360 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.171056 |
|
||
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.362673 |
|
||
| 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.202137 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9581
|
||
|
||
Printed all single excitations greater than 0.173937
|
||
|
||
Printed all double excitations greater than 0.098722
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4435 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.7036 %
|
||
|
||
Double Excitation Contribution : 15.2964 %
|
||
|
||
||T1||/||T2|| : 2.3532
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 28 | | 0.900000 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 4 5 5 | 25 48 | 1811 | -0.081894 |
|
||
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.090452 |
|
||
| 1 1 3 1 | 3 4 1 5 | 30 48 | 1816 | -0.131689 |
|
||
| 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.146761 |
|
||
| 4 1 1 2 | 2 5 3 1 | 6 30 | 3056 | -0.092489 |
|
||
| 3 1 2 2 | 1 5 1 1 | 11 30 | 3061 | -0.234684 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9630
|
||
|
||
Printed all single excitations greater than 0.184069
|
||
|
||
Printed all double excitations greater than 0.078221
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6498
|
||
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 0.2020797289 5.4988691440
|
||
2 0.4039530792 10.9921224397
|
||
3 0.5319782399 14.4758642780
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -112.821802800731362
|
||
@@ 3 2 -112.619929450470877
|
||
@@ 3 3 -112.491904289698979
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.4989 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8834 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1901 % / 0.9266 %
|
||
|
||
||T1||/||T2|| : 9.4104
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 21 | | 0.976811 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.037569 |
|
||
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.024627 |
|
||
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.032605 |
|
||
| 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.022300 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9786
|
||
|
||
|
||
Printed all single excitations greater than 0.198880
|
||
|
||
|
||
Printed all double excitations greater than 0.021134
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9921 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0625 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3818 % / 2.5557 %
|
||
|
||
||T1||/||T2|| : 5.7483
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 16 | | 0.965958 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.047964 |
|
||
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.088411 |
|
||
| 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.039829 |
|
||
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.070833 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9746
|
||
|
||
|
||
Printed all single excitations greater than 0.197041
|
||
|
||
|
||
Printed all double excitations greater than 0.034278
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.4759 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 19.9675 %
|
||
|
||
Double Excitation Contribution (+/-): 12.4061 % / 67.6264 %
|
||
|
||
||T1||/||T2|| : 0.4995
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 28 | | 0.357818 |
|
||
| 1 3 | 3 1 | 30 | | -0.107551 |
|
||
| 3 1 | 1 4 | 16 | | 0.186150 |
|
||
| 3 1 | 1 5 | 21 | | 0.099225 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | -0.461774 |
|
||
| 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | 0.324415 |
|
||
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | 0.602925 |
|
||
| 2 2 3 1 | 1 5 1 4 | 16 20 | (-) 2866 | 0.181975 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9483
|
||
|
||
|
||
Printed all single excitations greater than 0.089370
|
||
|
||
|
||
Printed all double excitations greater than 0.178922
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2764
|
||
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 0.2825950030 7.6898012024
|
||
2 0.2869262941 7.8076616282
|
||
3 0.6392910092 17.3959932722
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -112.741287526626834
|
||
@@ 4 2 -112.736956235542806
|
||
@@ 4 3 -112.384591520467652
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6898 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.5142 %
|
||
|
||
Double Excitation Contribution : 6.4858 %
|
||
|
||
||T1||/||T2|| : 3.7972
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 16 | | -0.676006 |
|
||
| 3 2 | 1 1 | 11 | | 0.676006 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.100390 |
|
||
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.100390 |
|
||
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.100390 |
|
||
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.100390 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9769
|
||
|
||
Printed all single excitations greater than 0.193406
|
||
|
||
Printed all double excitations greater than 0.050934
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8077 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.7358 %
|
||
|
||
Double Excitation Contribution : 9.2642 %
|
||
|
||
||T1||/||T2|| : 3.1296
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 16 | | 0.666219 |
|
||
| 3 2 | 1 1 | 11 | | 0.666219 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.064420 |
|
||
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.124045 |
|
||
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.112814 |
|
||
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.112814 |
|
||
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.124045 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9737
|
||
|
||
Printed all single excitations greater than 0.190511
|
||
|
||
Printed all double excitations greater than 0.060874
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3960 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.0282 %
|
||
|
||
Double Excitation Contribution : 98.9718 %
|
||
|
||
||T1||/||T2|| : 0.1019
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 16 | | 0.034878 |
|
||
| 3 2 | 1 1 | 11 | | 0.034878 |
|
||
| 4 1 | 1 4 | 7 | | 0.024583 |
|
||
| 4 1 | 1 5 | 9 | | -0.084545 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 4 4 | 16 16 | 586 | 0.202306 |
|
||
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.926956 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9541
|
||
|
||
Printed all single excitations greater than 0.020280
|
||
|
||
Printed all double excitations greater than 0.198969
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5508
|
||
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 0.2547482485 6.9320524676
|
||
2 0.2740567814 7.4574643746
|
||
3 0.5925571293 16.1242997106
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -112.769134281094239
|
||
@@ 4 2 -112.749825748203662
|
||
@@ 4 3 -112.431325400368621
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9321 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5604 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1660 % / 1.2735 %
|
||
|
||
||T1||/||T2|| : 8.2744
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 16 | | 0.692955 |
|
||
| 3 2 | 1 1 | 11 | | 0.692955 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.045385 |
|
||
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.035171 |
|
||
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.035171 |
|
||
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.045385 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9833
|
||
|
||
|
||
Printed all single excitations greater than 0.198555
|
||
|
||
|
||
Printed all double excitations greater than 0.023996
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4575 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8287 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1761 % / 1.9952 %
|
||
|
||
||T1||/||T2|| : 6.7123
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 16 | | 0.691474 |
|
||
| 3 2 | 1 1 | 11 | | -0.691474 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.033517 |
|
||
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.057649 |
|
||
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | -0.041216 |
|
||
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.041216 |
|
||
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.057649 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9836
|
||
|
||
|
||
Printed all single excitations greater than 0.197817
|
||
|
||
|
||
Printed all double excitations greater than 0.029471
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.1243 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.1694 %
|
||
|
||
Double Excitation Contribution (+/-): 7.1626 % / 91.6679 %
|
||
|
||
||T1||/||T2|| : 0.1088
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 16 | | 0.075283 |
|
||
| 3 2 | 1 1 | 11 | | -0.075283 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 4 4 | 16 16 | (-) 586 | 0.207171 |
|
||
| 3 2 1 1 | 1 1 4 5 | 16 21 | (+) 776 | -0.250931 |
|
||
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.885752 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9496
|
||
|
||
|
||
Printed all single excitations greater than 0.021628
|
||
|
||
|
||
Printed all double excitations greater than 0.198827
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 65
|
||
Number of t2 amplitudes : 3837
|
||
Total number of amplitudes in ccsd : 3902
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -113.0238825296251690
|
||
Iter. 1: Coupled cluster CC3 energy : -113.0446591103906826
|
||
Iter. 2: Coupled cluster CC3 energy : -113.0419793209155017
|
||
Iter. 3: Coupled cluster CC3 energy : -113.0428037551274087
|
||
Iter. 4: Coupled cluster CC3 energy : -113.0430468286765517
|
||
Iter. 5: Coupled cluster CC3 energy : -113.0430444739228477
|
||
Iter. 6: Coupled cluster CC3 energy : -113.0430594624972400
|
||
Iter. 7: Coupled cluster CC3 energy : -113.0430599077801190
|
||
Iter. 8: Coupled cluster CC3 energy : -113.0430600729992676
|
||
Iter. 9: Coupled cluster CC3 energy : -113.0430600565629220
|
||
Iter. 10: Coupled cluster CC3 energy : -113.0430600351988204
|
||
Iter. 11: Coupled cluster CC3 energy : -113.0430600373663452
|
||
|
||
CC3 energy converged to within 0.10D-07 is -113.043060037366
|
||
Final 2-norm of the CC vector function: 9.78622363D-08
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -112.7008432849
|
||
|
||
Total RSTAR energy: -113.0238825296
|
||
|
||
Total CC3 energy: -113.0430600374
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 3902
|
||
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= 0.601182
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2896690507 7.8822958316
|
||
2 0.4395849229 11.9617142295
|
||
3 0.5586527706 15.2017151808
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -112.753390986693574
|
||
@@ 1 2 -112.603475114484098
|
||
@@ 1 3 -112.484407266763299
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8823 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.0203 %
|
||
|
||
Double Excitation Contribution : 7.9797 %
|
||
|
||
||T1||/||T2|| : 3.3959
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 56 | | 0.671162 |
|
||
| 3 3 | 1 1 | 61 | | -0.671162 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.139845 |
|
||
| 2 2 2 2 | 2 1 1 1 | 57 56 | 1652 | -0.056787 |
|
||
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.139845 |
|
||
| 3 3 3 3 | 2 1 1 1 | 62 61 | 1952 | 0.056787 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9729
|
||
|
||
Printed all single excitations greater than 0.191854
|
||
|
||
Printed all double excitations greater than 0.056497
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9617 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.9616 %
|
||
|
||
Double Excitation Contribution : 12.0384 %
|
||
|
||
||T1||/||T2|| : 2.7031
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 45 | | 0.308029 |
|
||
| 2 2 | 1 1 | 56 | | 0.597681 |
|
||
| 3 3 | 1 1 | 61 | | 0.597681 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.148632 |
|
||
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.159236 |
|
||
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.148632 |
|
||
| 2 3 3 2 | 1 1 1 1 | 16 11 | 3758 | -0.111202 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9441
|
||
|
||
Printed all single excitations greater than 0.187576
|
||
|
||
Printed all double excitations greater than 0.069393
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2017 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.7388 %
|
||
|
||
Double Excitation Contribution : 98.2612 %
|
||
|
||
||T1||/||T2|| : 0.1330
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 5 4 | 38 | | -0.034237 |
|
||
| 1 1 | 5 5 | 49 | | 0.091397 |
|
||
| 2 2 | 1 1 | 56 | | 0.061857 |
|
||
| 3 3 | 1 1 | 61 | | -0.061857 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 1 | 1 1 5 4 | 21 16 | 2371 | 0.230120 |
|
||
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.613464 |
|
||
| 3 3 1 1 | 1 1 5 4 | 21 16 | 3112 | -0.230120 |
|
||
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.613464 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9358
|
||
|
||
Printed all single excitations greater than 0.026373
|
||
|
||
Printed all double excitations greater than 0.198254
|
||
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= 0.558653
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.289818 7.886343
|
||
2 0.439392 11.956468
|
||
3 0.560066 15.240166
|
||
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= 0.560066
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.289816 7.886291
|
||
2 0.439398 11.956622
|
||
3 0.560019 15.238894
|
||
|
||
Converged root to diff. 0.000047 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -112.483040984159331
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8863 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.0771 %
|
||
|
||
Double Excitation Contribution : 7.9229 %
|
||
|
||
||T1||/||T2|| : 3.4091
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 56 | | 0.671371 |
|
||
| 3 3 | 1 1 | 61 | | -0.671371 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.139145 |
|
||
| 2 2 2 2 | 2 1 1 1 | 57 56 | 1652 | -0.056459 |
|
||
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.139145 |
|
||
| 3 3 3 3 | 2 1 1 1 | 62 61 | 1952 | 0.056459 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9729
|
||
|
||
Printed all single excitations greater than 0.191914
|
||
|
||
Printed all double excitations greater than 0.056295
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9566 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.1641 %
|
||
|
||
Double Excitation Contribution : 11.8359 %
|
||
|
||
||T1||/||T2|| : 2.7293
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 45 | | 0.306869 |
|
||
| 2 2 | 1 1 | 56 | | 0.598863 |
|
||
| 3 3 | 1 1 | 61 | | 0.598863 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.147233 |
|
||
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.156710 |
|
||
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.147233 |
|
||
| 2 3 3 2 | 1 1 1 1 | 16 11 | 3758 | -0.110614 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9442
|
||
|
||
Printed all single excitations greater than 0.187791
|
||
|
||
Printed all double excitations greater than 0.068807
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2389 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.7343 %
|
||
|
||
Double Excitation Contribution : 98.2657 %
|
||
|
||
||T1||/||T2|| : 0.1328
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 5 4 | 38 | | -0.034272 |
|
||
| 1 1 | 5 5 | 49 | | 0.091724 |
|
||
| 2 2 | 1 1 | 56 | | 0.061430 |
|
||
| 3 3 | 1 1 | 61 | | -0.061430 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 1 | 1 1 5 4 | 21 16 | 2371 | 0.229089 |
|
||
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.613678 |
|
||
| 3 3 1 1 | 1 1 5 4 | 21 16 | 3112 | -0.229089 |
|
||
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.613678 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9356
|
||
|
||
Printed all single excitations greater than 0.026338
|
||
|
||
Printed all double excitations greater than 0.198258
|
||
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= 0.439398
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.290213 7.897095
|
||
2 0.439019 11.946301
|
||
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= 0.439019
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.290213 7.897108
|
||
2 0.439017 11.946269
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -112.604042702318978
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8971 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.2218 %
|
||
|
||
Double Excitation Contribution : 7.7782 %
|
||
|
||
||T1||/||T2|| : 3.4433
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 56 | | 0.671907 |
|
||
| 3 3 | 1 1 | 61 | | -0.671907 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.137349 |
|
||
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.137349 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9699
|
||
|
||
Printed all single excitations greater than 0.192064
|
||
|
||
Printed all double excitations greater than 0.055779
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9463 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.6484 %
|
||
|
||
Double Excitation Contribution : 11.3516 %
|
||
|
||
||T1||/||T2|| : 2.7945
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 45 | | 0.304051 |
|
||
| 2 2 | 1 1 | 56 | | 0.601672 |
|
||
| 3 3 | 1 1 | 61 | | 0.601672 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.143810 |
|
||
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.150702 |
|
||
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.143810 |
|
||
| 2 3 3 2 | 1 1 1 1 | 16 11 | 3758 | -0.108961 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9447
|
||
|
||
Printed all single excitations greater than 0.188307
|
||
|
||
Printed all double excitations greater than 0.067384
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.290213
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.290663 7.909353
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.290663
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.290663 7.909339
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -112.752397166932226
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.9093 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.3750 %
|
||
|
||
Double Excitation Contribution : 7.6250 %
|
||
|
||
||T1||/||T2|| : 3.4806
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 56 | | 0.672471 |
|
||
| 3 3 | 1 1 | 61 | | -0.672471 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.135447 |
|
||
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.135447 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9701
|
||
|
||
Printed all single excitations greater than 0.192224
|
||
|
||
Printed all double excitations greater than 0.055227
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 7739
|
||
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= 0.521861
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2295227511 6.2456317645
|
||
2 0.2612011301 7.1076443071
|
||
3 0.5111762482 13.9098132877
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -112.813537286287641
|
||
@@ 1 2 -112.781858907270546
|
||
@@ 1 3 -112.531883789207058
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.2456 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5379 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8689 % / 0.5931 %
|
||
|
||
||T1||/||T2|| : 8.2095
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 56 | | 0.691086 |
|
||
| 3 3 | 1 1 | 61 | | 0.691086 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.075758 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9803
|
||
|
||
|
||
Printed all single excitations greater than 0.198533
|
||
|
||
|
||
Printed all double excitations greater than 0.024183
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1076 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0578 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1776 % / 1.7646 %
|
||
|
||
||T1||/||T2|| : 7.1056
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 56 | | -0.691403 |
|
||
| 3 3 | 1 1 | 61 | | 0.691403 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | 0.101140 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9830
|
||
|
||
|
||
Printed all single excitations greater than 0.198048
|
||
|
||
|
||
Printed all double excitations greater than 0.027872
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9098 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5974 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2782 % / 2.1244 %
|
||
|
||
||T1||/||T2|| : 6.3735
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 45 | | 0.959480 |
|
||
| 1 1 | 3 5 | 47 | | -0.214438 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 1 1 4 | 56 34 | (-) 1574 | 0.042383 |
|
||
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.035632 |
|
||
| 3 1 3 1 | 1 1 1 4 | 61 34 | (-) 1864 | 0.042383 |
|
||
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.035632 |
|
||
| 2 2 1 1 | 1 1 5 4 | 21 16 | (-) 2371 | 0.042755 |
|
||
| 1 2 2 1 | 1 1 1 5 | 26 21 | (-) 2491 | -0.039083 |
|
||
| 3 3 1 1 | 1 1 5 4 | 21 16 | (-) 3112 | 0.042755 |
|
||
| 1 3 3 1 | 1 1 1 5 | 28 21 | (-) 3285 | -0.039083 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9897
|
||
|
||
|
||
Printed all single excitations greater than 0.197583
|
||
|
||
|
||
Printed all double excitations greater than 0.031001
|
||
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= 0.511176
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.229512 6.245335
|
||
2 0.261208 7.107832
|
||
3 0.511250 13.911831
|
||
|
||
Converged root to diff. -0.000074 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -112.531809643052057
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.2453 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5410 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8663 % / 0.5927 %
|
||
|
||
||T1||/||T2|| : 8.2181
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 56 | | 0.691094 |
|
||
| 3 3 | 1 1 | 61 | | 0.691094 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.075625 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9803
|
||
|
||
|
||
Printed all single excitations greater than 0.198536
|
||
|
||
|
||
Printed all double excitations greater than 0.024158
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1078 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0616 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1774 % / 1.7611 %
|
||
|
||
||T1||/||T2|| : 7.1125
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 56 | | -0.691414 |
|
||
| 3 3 | 1 1 | 61 | | 0.691414 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | 0.101007 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9830
|
||
|
||
|
||
Printed all single excitations greater than 0.198052
|
||
|
||
|
||
Printed all double excitations greater than 0.027846
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9118 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5988 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2779 % / 2.1234 %
|
||
|
||
||T1||/||T2|| : 6.3754
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 45 | | 0.959492 |
|
||
| 1 1 | 3 5 | 47 | | -0.214440 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 1 1 4 | 56 34 | (-) 1574 | 0.042351 |
|
||
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.035629 |
|
||
| 3 1 3 1 | 1 1 1 4 | 61 34 | (-) 1864 | 0.042351 |
|
||
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.035629 |
|
||
| 2 2 1 1 | 1 1 5 4 | 21 16 | (-) 2371 | 0.042750 |
|
||
| 1 2 2 1 | 1 1 1 5 | 26 21 | (-) 2491 | -0.039075 |
|
||
| 3 3 1 1 | 1 1 5 4 | 21 16 | (-) 3112 | 0.042750 |
|
||
| 1 3 3 1 | 1 1 1 5 | 28 21 | (-) 3285 | -0.039075 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9897
|
||
|
||
|
||
Printed all single excitations greater than 0.197584
|
||
|
||
|
||
Printed all double excitations greater than 0.030992
|
||
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= 0.261208
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.229185 6.236441
|
||
2 0.261321 7.110896
|
||
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= 0.261321
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.229185 6.236450
|
||
2 0.261321 7.110902
|
||
|
||
Converged root to diff. -0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -112.781739181126738
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.2365 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6115 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7993 % / 0.5892 %
|
||
|
||
||T1||/||T2|| : 8.4274
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 56 | | 0.691338 |
|
||
| 3 3 | 1 1 | 61 | | 0.691338 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.071668 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9803
|
||
|
||
|
||
Printed all single excitations greater than 0.198607
|
||
|
||
|
||
Printed all double excitations greater than 0.023567
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1109 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1546 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1764 % / 1.6690 %
|
||
|
||
||T1||/||T2|| : 7.2931
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 56 | | -0.691751 |
|
||
| 3 3 | 1 1 | 61 | | 0.691751 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | 0.097079 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9831
|
||
|
||
|
||
Printed all single excitations greater than 0.198146
|
||
|
||
|
||
Printed all double excitations greater than 0.027169
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.229185
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.229154 6.235590
|
||
|
||
Converged root to diff. 0.000032 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -112.813906327312608
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.2356 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6186 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7927 % / 0.5887 %
|
||
|
||
||T1||/||T2|| : 8.4492
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 56 | | 0.691361 |
|
||
| 3 3 | 1 1 | 61 | | 0.691361 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.071274 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9803
|
||
|
||
|
||
Printed all single excitations greater than 0.198614
|
||
|
||
|
||
Printed all double excitations greater than 0.023507
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3268
|
||
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= 0.604289
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2727621195 7.4222348307
|
||
2 0.4432874853 12.0624660771
|
||
3 0.5655552275 15.3895405873
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -112.770297917902283
|
||
@@ 2 2 -112.599772552096582
|
||
@@ 2 3 -112.477504809872883
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4222 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0635 %
|
||
|
||
Double Excitation Contribution : 6.9365 %
|
||
|
||
||T1||/||T2|| : 3.6629
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 21 | | 0.944287 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.143263 |
|
||
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.100228 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9603
|
||
|
||
Printed all single excitations greater than 0.192939
|
||
|
||
Printed all double excitations greater than 0.052674
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0625 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 58.1639 %
|
||
|
||
Double Excitation Contribution : 41.8361 %
|
||
|
||
||T1||/||T2|| : 1.1791
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 16 | | 0.747137 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.476197 |
|
||
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.236908 |
|
||
| 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.283616 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9600
|
||
|
||
Printed all single excitations greater than 0.152530
|
||
|
||
Printed all double excitations greater than 0.129362
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3895 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 25.2061 %
|
||
|
||
Double Excitation Contribution : 74.7939 %
|
||
|
||
||T1||/||T2|| : 0.5805
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 26 | | -0.239394 |
|
||
| 2 1 | 1 4 | 16 | | 0.409095 |
|
||
| 2 1 | 1 5 | 21 | | 0.121400 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.194960 |
|
||
| 4 3 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.506287 |
|
||
| 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | -0.583217 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9348
|
||
|
||
Printed all single excitations greater than 0.100411
|
||
|
||
Printed all double excitations greater than 0.172967
|
||
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= 0.565555
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.272985 7.428308
|
||
2 0.443909 12.079380
|
||
3 0.566568 15.417100
|
||
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= 0.566568
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.272980 7.428159
|
||
2 0.443892 12.078908
|
||
3 0.566548 15.416557
|
||
|
||
Converged root to diff. 0.000020 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -112.476511969331895
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4282 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.1031 %
|
||
|
||
Double Excitation Contribution : 6.8969 %
|
||
|
||
||T1||/||T2|| : 3.6741
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 21 | | 0.944389 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.142618 |
|
||
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.099590 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9603
|
||
|
||
Printed all single excitations greater than 0.192980
|
||
|
||
Printed all double excitations greater than 0.052524
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0789 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 58.4849 %
|
||
|
||
Double Excitation Contribution : 41.5151 %
|
||
|
||
||T1||/||T2|| : 1.1869
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 16 | | 0.749098 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.474486 |
|
||
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.235301 |
|
||
| 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.283004 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9601
|
||
|
||
Printed all single excitations greater than 0.152951
|
||
|
||
Printed all double excitations greater than 0.128864
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4166 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 25.3335 %
|
||
|
||
Double Excitation Contribution : 74.6665 %
|
||
|
||
||T1||/||T2|| : 0.5825
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 26 | | -0.244275 |
|
||
| 2 1 | 1 4 | 16 | | 0.407613 |
|
||
| 2 1 | 1 5 | 21 | | 0.121417 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.198297 |
|
||
| 4 3 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.504307 |
|
||
| 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | -0.582221 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9344
|
||
|
||
Printed all single excitations greater than 0.100665
|
||
|
||
Printed all double excitations greater than 0.172820
|
||
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= 0.443892
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.273647 7.446300
|
||
2 0.445705 12.128259
|
||
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= 0.445705
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.273637 7.446054
|
||
2 0.445678 12.127503
|
||
|
||
Converged root to diff. 0.000028 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -112.597382494563433
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4461 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2148 %
|
||
|
||
Double Excitation Contribution : 6.7852 %
|
||
|
||
||T1||/||T2|| : 3.7065
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 21 | | 0.944669 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.140800 |
|
||
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.097795 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9601
|
||
|
||
Printed all single excitations greater than 0.193096
|
||
|
||
Printed all double excitations greater than 0.052097
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.1275 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 59.4163 %
|
||
|
||
Double Excitation Contribution : 40.5837 %
|
||
|
||
||T1||/||T2|| : 1.2100
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 16 | | 0.754730 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.469483 |
|
||
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.230753 |
|
||
| 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.280852 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9603
|
||
|
||
Printed all single excitations greater than 0.154164
|
||
|
||
Printed all double excitations greater than 0.127411
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.273637
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.274473 7.468802
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.274473
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.274470 7.468708
|
||
|
||
Converged root to diff. 0.000003 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -112.768590042278547
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4687 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.3489 %
|
||
|
||
Double Excitation Contribution : 6.6511 %
|
||
|
||
||T1||/||T2|| : 3.7464
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 21 | | 0.945009 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.138606 |
|
||
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.095694 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9599
|
||
|
||
Printed all single excitations greater than 0.193235
|
||
|
||
Printed all double excitations greater than 0.051579
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6498
|
||
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= 0.531978
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1977585884 5.3812849305
|
||
2 0.3975430198 10.8176958515
|
||
3 0.4695229934 12.7763705694
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -112.845301448939523
|
||
@@ 2 2 -112.645517017574377
|
||
@@ 2 3 -112.573537043946558
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.3813 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4914 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2599 % / 1.2487 %
|
||
|
||
||T1||/||T2|| : 8.0801
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 21 | | 0.975142 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.028830 |
|
||
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.046176 |
|
||
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.035138 |
|
||
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.044579 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9783
|
||
|
||
|
||
Printed all single excitations greater than 0.198486
|
||
|
||
|
||
Printed all double excitations greater than 0.024565
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8177 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.1509 %
|
||
|
||
Double Excitation Contribution (+/-): 0.9980 % / 5.8510 %
|
||
|
||
||T1||/||T2|| : 3.6879
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 16 | | 0.941279 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.073841 |
|
||
| 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.078787 |
|
||
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.142438 |
|
||
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.132452 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9672
|
||
|
||
|
||
Printed all single excitations greater than 0.193029
|
||
|
||
|
||
Printed all double excitations greater than 0.052341
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.7764 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 20.5244 %
|
||
|
||
Double Excitation Contribution (+/-): 12.7347 % / 66.7409 %
|
||
|
||
||T1||/||T2|| : 0.5082
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 26 | | 0.115226 |
|
||
| 2 1 | 1 4 | 16 | | 0.395687 |
|
||
| 2 1 | 1 5 | 21 | | 0.126460 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.477915 |
|
||
| 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | -0.332317 |
|
||
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | 0.600360 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9408
|
||
|
||
|
||
Printed all single excitations greater than 0.090608
|
||
|
||
|
||
Printed all double excitations greater than 0.178298
|
||
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= 0.469523
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.198175 5.392623
|
||
2 0.397945 10.828639
|
||
3 0.471016 12.817000
|
||
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= 0.471016
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.198168 5.392417
|
||
2 0.397952 10.828833
|
||
3 0.470983 12.816106
|
||
|
||
Converged root to diff. 0.000033 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -112.572076779989018
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.3924 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5024 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2578 % / 1.2398 %
|
||
|
||
||T1||/||T2|| : 8.1100
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 21 | | 0.975224 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.028593 |
|
||
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.045918 |
|
||
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.034993 |
|
||
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.044288 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9784
|
||
|
||
|
||
Printed all single excitations greater than 0.198497
|
||
|
||
|
||
Printed all double excitations greater than 0.024476
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8288 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.3485 %
|
||
|
||
Double Excitation Contribution (+/-): 0.9564 % / 5.6951 %
|
||
|
||
||T1||/||T2|| : 3.7462
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 16 | | 0.942678 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.072528 |
|
||
| 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.076834 |
|
||
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.140297 |
|
||
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.130476 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9677
|
||
|
||
|
||
Printed all single excitations greater than 0.193234
|
||
|
||
|
||
Printed all double excitations greater than 0.051581
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8161 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 20.1115 %
|
||
|
||
Double Excitation Contribution (+/-): 12.8167 % / 67.0718 %
|
||
|
||
||T1||/||T2|| : 0.5017
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 26 | | 0.117491 |
|
||
| 2 1 | 1 4 | 16 | | 0.389742 |
|
||
| 2 1 | 1 5 | 21 | | 0.126564 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.477854 |
|
||
| 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | -0.333385 |
|
||
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | 0.602387 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9403
|
||
|
||
|
||
Printed all single excitations greater than 0.089692
|
||
|
||
|
||
Printed all double excitations greater than 0.178761
|
||
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= 0.397952
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.198624 5.404824
|
||
2 0.398381 10.840501
|
||
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= 0.398381
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.198622 5.404770
|
||
2 0.398383 10.840565
|
||
|
||
Converged root to diff. -0.000002 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -112.644676576932639
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.4048 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5144 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2557 % / 1.2298 %
|
||
|
||
||T1||/||T2|| : 8.1434
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 21 | | 0.975315 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.028340 |
|
||
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.045632 |
|
||
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.034801 |
|
||
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.043958 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9784
|
||
|
||
|
||
Printed all single excitations greater than 0.198509
|
||
|
||
|
||
Printed all double excitations greater than 0.024377
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8406 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.5566 %
|
||
|
||
Double Excitation Contribution (+/-): 0.9150 % / 5.5284 %
|
||
|
||
||T1||/||T2|| : 3.8105
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 16 | | 0.944145 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.071163 |
|
||
| 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.074848 |
|
||
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.138020 |
|
||
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.128222 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9683
|
||
|
||
|
||
Printed all single excitations greater than 0.193449
|
||
|
||
|
||
Printed all double excitations greater than 0.050768
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.198622
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.199722 5.434724
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.199722
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.199718 5.434614
|
||
|
||
Converged root to diff. 0.000004 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -112.843341657062410
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.4346 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5448 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2508 % / 1.2043 %
|
||
|
||
||T1||/||T2|| : 8.2293
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 21 | | 0.975528 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.027720 |
|
||
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.044905 |
|
||
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.034286 |
|
||
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.043115 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9785
|
||
|
||
|
||
Printed all single excitations greater than 0.198540
|
||
|
||
|
||
Printed all double excitations greater than 0.024126
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3268
|
||
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= 0.604289
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2727621195 7.4222348307
|
||
2 0.4432874853 12.0624660771
|
||
3 0.5655552275 15.3895405873
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -112.770297917902269
|
||
@@ 3 2 -112.599772552096582
|
||
@@ 3 3 -112.477504809872883
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4222 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0635 %
|
||
|
||
Double Excitation Contribution : 6.9365 %
|
||
|
||
||T1||/||T2|| : 3.6629
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 21 | | 0.944287 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.100228 |
|
||
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.143263 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9603
|
||
|
||
Printed all single excitations greater than 0.192939
|
||
|
||
Printed all double excitations greater than 0.052674
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0625 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 58.1639 %
|
||
|
||
Double Excitation Contribution : 41.8361 %
|
||
|
||
||T1||/||T2|| : 1.1791
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 16 | | 0.747137 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.236908 |
|
||
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.476197 |
|
||
| 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.283616 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9600
|
||
|
||
Printed all single excitations greater than 0.152530
|
||
|
||
Printed all double excitations greater than 0.129362
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3895 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 25.2061 %
|
||
|
||
Double Excitation Contribution : 74.7939 %
|
||
|
||
||T1||/||T2|| : 0.5805
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 28 | | -0.239394 |
|
||
| 3 1 | 1 4 | 16 | | 0.409095 |
|
||
| 3 1 | 1 5 | 21 | | 0.121400 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.194960 |
|
||
| 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | -0.583217 |
|
||
| 3 1 2 2 | 1 5 1 1 | 11 30 | 3061 | 0.506287 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9348
|
||
|
||
Printed all single excitations greater than 0.100411
|
||
|
||
Printed all double excitations greater than 0.172967
|
||
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= 0.565555
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.272985 7.428308
|
||
2 0.443909 12.079380
|
||
3 0.566568 15.417100
|
||
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= 0.566568
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.272980 7.428159
|
||
2 0.443892 12.078908
|
||
3 0.566548 15.416557
|
||
|
||
Converged root to diff. 0.000020 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -112.476511969331895
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4282 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.1031 %
|
||
|
||
Double Excitation Contribution : 6.8969 %
|
||
|
||
||T1||/||T2|| : 3.6741
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 21 | | 0.944389 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.099590 |
|
||
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.142618 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9603
|
||
|
||
Printed all single excitations greater than 0.192980
|
||
|
||
Printed all double excitations greater than 0.052524
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0789 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 58.4849 %
|
||
|
||
Double Excitation Contribution : 41.5151 %
|
||
|
||
||T1||/||T2|| : 1.1869
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 16 | | 0.749098 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.235301 |
|
||
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.474486 |
|
||
| 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.283004 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9601
|
||
|
||
Printed all single excitations greater than 0.152951
|
||
|
||
Printed all double excitations greater than 0.128864
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4166 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 25.3335 %
|
||
|
||
Double Excitation Contribution : 74.6665 %
|
||
|
||
||T1||/||T2|| : 0.5825
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 28 | | -0.244275 |
|
||
| 3 1 | 1 4 | 16 | | 0.407613 |
|
||
| 3 1 | 1 5 | 21 | | 0.121417 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.198297 |
|
||
| 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | -0.582221 |
|
||
| 3 1 2 2 | 1 5 1 1 | 11 30 | 3061 | 0.504307 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9344
|
||
|
||
Printed all single excitations greater than 0.100665
|
||
|
||
Printed all double excitations greater than 0.172820
|
||
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= 0.443892
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.273647 7.446300
|
||
2 0.445705 12.128259
|
||
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= 0.445705
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.273637 7.446054
|
||
2 0.445678 12.127503
|
||
|
||
Converged root to diff. 0.000028 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -112.597382494563433
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4461 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2148 %
|
||
|
||
Double Excitation Contribution : 6.7852 %
|
||
|
||
||T1||/||T2|| : 3.7065
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 21 | | 0.944669 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.097795 |
|
||
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.140800 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9601
|
||
|
||
Printed all single excitations greater than 0.193096
|
||
|
||
Printed all double excitations greater than 0.052097
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.1275 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 59.4163 %
|
||
|
||
Double Excitation Contribution : 40.5837 %
|
||
|
||
||T1||/||T2|| : 1.2100
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 16 | | 0.754730 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.230753 |
|
||
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.469483 |
|
||
| 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.280852 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9603
|
||
|
||
Printed all single excitations greater than 0.154164
|
||
|
||
Printed all double excitations greater than 0.127411
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.273637
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.274473 7.468802
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.274473
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.274470 7.468708
|
||
|
||
Converged root to diff. 0.000003 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -112.768590042278547
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4687 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.3489 %
|
||
|
||
Double Excitation Contribution : 6.6511 %
|
||
|
||
||T1||/||T2|| : 3.7464
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 21 | | 0.945009 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.095694 |
|
||
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.138606 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9599
|
||
|
||
Printed all single excitations greater than 0.193235
|
||
|
||
Printed all double excitations greater than 0.051579
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6498
|
||
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= 0.531978
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1977585884 5.3812849305
|
||
2 0.3975430198 10.8176958515
|
||
3 0.4695229934 12.7763705694
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -112.845301448939523
|
||
@@ 3 2 -112.645517017574377
|
||
@@ 3 3 -112.573537043946558
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.3813 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4914 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2599 % / 1.2487 %
|
||
|
||
||T1||/||T2|| : 8.0801
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 21 | | 0.975142 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.046176 |
|
||
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.035138 |
|
||
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.044579 |
|
||
| 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.028830 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9783
|
||
|
||
|
||
Printed all single excitations greater than 0.198486
|
||
|
||
|
||
Printed all double excitations greater than 0.024565
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8177 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.1509 %
|
||
|
||
Double Excitation Contribution (+/-): 0.9980 % / 5.8510 %
|
||
|
||
||T1||/||T2|| : 3.6879
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 16 | | 0.941279 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.073841 |
|
||
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.142438 |
|
||
| 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.078787 |
|
||
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.132452 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9672
|
||
|
||
|
||
Printed all single excitations greater than 0.193029
|
||
|
||
|
||
Printed all double excitations greater than 0.052341
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.7764 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 20.5244 %
|
||
|
||
Double Excitation Contribution (+/-): 12.7347 % / 66.7409 %
|
||
|
||
||T1||/||T2|| : 0.5082
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 28 | | 0.115226 |
|
||
| 3 1 | 1 4 | 16 | | 0.395687 |
|
||
| 3 1 | 1 5 | 21 | | 0.126460 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | -0.477915 |
|
||
| 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | 0.332317 |
|
||
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | 0.600360 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9408
|
||
|
||
|
||
Printed all single excitations greater than 0.090608
|
||
|
||
|
||
Printed all double excitations greater than 0.178298
|
||
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= 0.469523
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.198175 5.392623
|
||
2 0.397945 10.828639
|
||
3 0.471016 12.817000
|
||
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= 0.471016
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.198168 5.392417
|
||
2 0.397952 10.828833
|
||
3 0.470983 12.816106
|
||
|
||
Converged root to diff. 0.000033 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -112.572076779989018
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.3924 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5024 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2578 % / 1.2398 %
|
||
|
||
||T1||/||T2|| : 8.1100
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 21 | | 0.975224 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.045918 |
|
||
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.034993 |
|
||
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.044288 |
|
||
| 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.028593 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9784
|
||
|
||
|
||
Printed all single excitations greater than 0.198497
|
||
|
||
|
||
Printed all double excitations greater than 0.024476
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8288 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.3485 %
|
||
|
||
Double Excitation Contribution (+/-): 0.9564 % / 5.6951 %
|
||
|
||
||T1||/||T2|| : 3.7462
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 16 | | 0.942678 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.072528 |
|
||
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.140297 |
|
||
| 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.076834 |
|
||
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.130476 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9677
|
||
|
||
|
||
Printed all single excitations greater than 0.193234
|
||
|
||
|
||
Printed all double excitations greater than 0.051581
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8161 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 20.1115 %
|
||
|
||
Double Excitation Contribution (+/-): 12.8167 % / 67.0718 %
|
||
|
||
||T1||/||T2|| : 0.5017
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 28 | | 0.117491 |
|
||
| 3 1 | 1 4 | 16 | | 0.389742 |
|
||
| 3 1 | 1 5 | 21 | | 0.126564 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | -0.477854 |
|
||
| 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | 0.333385 |
|
||
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | 0.602387 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9403
|
||
|
||
|
||
Printed all single excitations greater than 0.089692
|
||
|
||
|
||
Printed all double excitations greater than 0.178761
|
||
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= 0.397952
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.198624 5.404824
|
||
2 0.398381 10.840501
|
||
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= 0.398381
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.198622 5.404770
|
||
2 0.398383 10.840565
|
||
|
||
Converged root to diff. -0.000002 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -112.644676576932625
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.4048 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5144 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2557 % / 1.2298 %
|
||
|
||
||T1||/||T2|| : 8.1434
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 21 | | 0.975315 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.045632 |
|
||
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.034801 |
|
||
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.043958 |
|
||
| 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.028340 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9784
|
||
|
||
|
||
Printed all single excitations greater than 0.198509
|
||
|
||
|
||
Printed all double excitations greater than 0.024377
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8406 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.5566 %
|
||
|
||
Double Excitation Contribution (+/-): 0.9150 % / 5.5284 %
|
||
|
||
||T1||/||T2|| : 3.8105
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 16 | | 0.944145 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.071163 |
|
||
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.138020 |
|
||
| 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.074848 |
|
||
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.128222 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9683
|
||
|
||
|
||
Printed all single excitations greater than 0.193449
|
||
|
||
|
||
Printed all double excitations greater than 0.050768
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.198622
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.199722 5.434724
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.199722
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.199718 5.434614
|
||
|
||
Converged root to diff. 0.000004 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -112.843341657062396
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.4346 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5448 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2508 % / 1.2043 %
|
||
|
||
||T1||/||T2|| : 8.2293
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 21 | | 0.975528 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.044905 |
|
||
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.034286 |
|
||
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.043115 |
|
||
| 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.027720 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9785
|
||
|
||
|
||
Printed all single excitations greater than 0.198540
|
||
|
||
|
||
Printed all double excitations greater than 0.024126
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2764
|
||
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= 0.639291
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2858798055 7.7791852264
|
||
2 0.2895311564 7.8785435371
|
||
3 0.5573440948 15.1661043018
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -112.757180231825956
|
||
@@ 4 2 -112.753528880981577
|
||
@@ 4 3 -112.485715942528216
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.7792 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.0348 %
|
||
|
||
Double Excitation Contribution : 8.9652 %
|
||
|
||
||T1||/||T2|| : 3.1866
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 16 | | -0.667157 |
|
||
| 3 2 | 1 1 | 11 | | 0.667157 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.123537 |
|
||
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.123537 |
|
||
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.123537 |
|
||
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.123537 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9753
|
||
|
||
Printed all single excitations greater than 0.190824
|
||
|
||
Printed all double excitations greater than 0.059884
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8785 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.0520 %
|
||
|
||
Double Excitation Contribution : 11.9480 %
|
||
|
||
||T1||/||T2|| : 2.7147
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 16 | | 0.656528 |
|
||
| 3 2 | 1 1 | 11 | | 0.656528 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.079469 |
|
||
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.143986 |
|
||
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.130998 |
|
||
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.130998 |
|
||
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.143986 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9717
|
||
|
||
Printed all single excitations greater than 0.187672
|
||
|
||
Printed all double excitations greater than 0.069132
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1661 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.9754 %
|
||
|
||
Double Excitation Contribution : 99.0246 %
|
||
|
||
||T1||/||T2|| : 0.0992
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 16 | | 0.046580 |
|
||
| 3 2 | 1 1 | 11 | | 0.046580 |
|
||
| 4 1 | 1 4 | 7 | | 0.025582 |
|
||
| 4 1 | 1 5 | 9 | | -0.068129 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.917428 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9227
|
||
|
||
Printed all single excitations greater than 0.019753
|
||
|
||
Printed all double excitations greater than 0.199022
|
||
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= 0.557344
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.286066 7.784246
|
||
2 0.289823 7.886495
|
||
3 0.560108 15.241322
|
||
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= 0.560108
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.286056 7.783988
|
||
2 0.289812 7.886188
|
||
3 0.560018 15.238870
|
||
|
||
Converged root to diff. 0.000090 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -112.483041848577088
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.7840 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.1969 %
|
||
|
||
Double Excitation Contribution : 8.8031 %
|
||
|
||
||T1||/||T2|| : 3.2186
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 16 | | -0.667758 |
|
||
| 3 2 | 1 1 | 11 | | 0.667758 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.122075 |
|
||
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.122075 |
|
||
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.122075 |
|
||
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.122075 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9754
|
||
|
||
Printed all single excitations greater than 0.190994
|
||
|
||
Printed all double excitations greater than 0.059340
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8862 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.2323 %
|
||
|
||
Double Excitation Contribution : 11.7677 %
|
||
|
||
||T1||/||T2|| : 2.7382
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 16 | | 0.657206 |
|
||
| 3 2 | 1 1 | 11 | | 0.657206 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.078695 |
|
||
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.142622 |
|
||
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.129744 |
|
||
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.129744 |
|
||
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.142622 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9718
|
||
|
||
Printed all single excitations greater than 0.187864
|
||
|
||
Printed all double excitations greater than 0.068608
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2389 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.9695 %
|
||
|
||
Double Excitation Contribution : 99.0305 %
|
||
|
||
||T1||/||T2|| : 0.0989
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 16 | | 0.045934 |
|
||
| 3 2 | 1 1 | 11 | | 0.045934 |
|
||
| 4 1 | 1 4 | 7 | | 0.025619 |
|
||
| 4 1 | 1 5 | 9 | | -0.068579 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.917703 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9229
|
||
|
||
Printed all single excitations greater than 0.019693
|
||
|
||
Printed all double excitations greater than 0.199028
|
||
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= 0.289812
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.286637 7.799776
|
||
2 0.290663 7.909334
|
||
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= 0.290663
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.286634 7.799719
|
||
2 0.290660 7.909261
|
||
|
||
Converged root to diff. 0.000003 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -112.752400049898242
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.7997 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.6294 %
|
||
|
||
Double Excitation Contribution : 8.3706 %
|
||
|
||
||T1||/||T2|| : 3.3086
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 16 | | -0.669355 |
|
||
| 3 2 | 1 1 | 11 | | 0.669355 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.118124 |
|
||
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.118124 |
|
||
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.118124 |
|
||
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.118124 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9756
|
||
|
||
Printed all single excitations greater than 0.191446
|
||
|
||
Printed all double excitations greater than 0.057864
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.9093 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.7040 %
|
||
|
||
Double Excitation Contribution : 11.2960 %
|
||
|
||
||T1||/||T2|| : 2.8023
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 16 | | 0.658973 |
|
||
| 3 2 | 1 1 | 11 | | 0.658973 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.076542 |
|
||
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.139010 |
|
||
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.126453 |
|
||
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.126453 |
|
||
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.139010 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9721
|
||
|
||
Printed all single excitations greater than 0.188366
|
||
|
||
Printed all double excitations greater than 0.067219
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.286634
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.286644 7.799990
|
||
|
||
Converged root to diff. -0.000010 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -112.756415663940601
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8000 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.6294 %
|
||
|
||
Double Excitation Contribution : 8.3706 %
|
||
|
||
||T1||/||T2|| : 3.3086
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 16 | | -0.669355 |
|
||
| 3 2 | 1 1 | 11 | | 0.669355 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.118124 |
|
||
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.118124 |
|
||
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.118124 |
|
||
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.118124 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9756
|
||
|
||
Printed all single excitations greater than 0.191446
|
||
|
||
Printed all double excitations greater than 0.057864
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5508
|
||
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= 0.592557
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2611883439 7.1072963775
|
||
2 0.2775889687 7.5535800786
|
||
3 0.5071021535 13.7989515333
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -112.781871693449034
|
||
@@ 4 2 -112.765471068706773
|
||
@@ 4 3 -112.535957883840766
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1073 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0246 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1779 % / 1.7975 %
|
||
|
||
||T1||/||T2|| : 7.0444
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 16 | | 0.691283 |
|
||
| 3 2 | 1 1 | 11 | | 0.691283 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.057688 |
|
||
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.044830 |
|
||
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.044830 |
|
||
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.057688 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9831
|
||
|
||
|
||
Printed all single excitations greater than 0.198015
|
||
|
||
|
||
Printed all double excitations greater than 0.028110
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5536 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1082 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1980 % / 2.6937 %
|
||
|
||
||T1||/||T2|| : 5.7949
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 16 | | 0.689150 |
|
||
| 3 2 | 1 1 | 11 | | -0.689150 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.042875 |
|
||
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.069457 |
|
||
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | -0.049534 |
|
||
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.049534 |
|
||
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.069457 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9830
|
||
|
||
|
||
Printed all single excitations greater than 0.197087
|
||
|
||
|
||
Printed all double excitations greater than 0.034010
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7990 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.9528 %
|
||
|
||
Double Excitation Contribution (+/-): 8.0437 % / 90.0036 %
|
||
|
||
||T1||/||T2|| : 0.1411
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 16 | | 0.097256 |
|
||
| 3 2 | 1 1 | 11 | | -0.097256 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 4 4 | 16 16 | (-) 586 | 0.199074 |
|
||
| 3 2 1 1 | 1 1 4 5 | 16 21 | (+) 776 | -0.268463 |
|
||
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.865454 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9379
|
||
|
||
|
||
Printed all single excitations greater than 0.027948
|
||
|
||
|
||
Printed all double excitations greater than 0.198038
|
||
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= 0.507102
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.261206 7.107773
|
||
2 0.277800 7.559333
|
||
3 0.510112 13.880850
|
||
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= 0.510112
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.261215 7.108020
|
||
2 0.277807 7.559504
|
||
3 0.510010 13.878065
|
||
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= 0.510010
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.261215 7.108011
|
||
2 0.277806 7.559498
|
||
3 0.510013 13.878160
|
||
|
||
Converged root to diff. -0.000003 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -112.533047024758631
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1080 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0644 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1774 % / 1.7582 %
|
||
|
||
||T1||/||T2|| : 7.1179
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 16 | | 0.691426 |
|
||
| 3 2 | 1 1 | 11 | | 0.691426 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.056837 |
|
||
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.044041 |
|
||
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.044041 |
|
||
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.056837 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9831
|
||
|
||
|
||
Printed all single excitations greater than 0.198055
|
||
|
||
|
||
Printed all double excitations greater than 0.027825
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5595 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1601 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1971 % / 2.6428 %
|
||
|
||
||T1||/||T2|| : 5.8491
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 16 | | 0.689338 |
|
||
| 3 2 | 1 1 | 11 | | -0.689338 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.042361 |
|
||
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.068607 |
|
||
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | -0.048809 |
|
||
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.048809 |
|
||
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.068607 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9830
|
||
|
||
|
||
Printed all single excitations greater than 0.197140
|
||
|
||
|
||
Printed all double excitations greater than 0.033704
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8782 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.9039 %
|
||
|
||
Double Excitation Contribution (+/-): 8.0228 % / 90.0733 %
|
||
|
||
||T1||/||T2|| : 0.1393
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 16 | | 0.096041 |
|
||
| 3 2 | 1 1 | 11 | | -0.096041 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 4 4 | 16 16 | (-) 586 | 0.200167 |
|
||
| 3 2 1 1 | 1 1 4 5 | 16 21 | (+) 776 | -0.268063 |
|
||
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.866218 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9385
|
||
|
||
|
||
Printed all single excitations greater than 0.027596
|
||
|
||
|
||
Printed all double excitations greater than 0.198087
|
||
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= 0.277806
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.261311 7.110628
|
||
2 0.278331 7.573778
|
||
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= 0.278331
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.261312 7.110660
|
||
2 0.278332 7.573801
|
||
|
||
Converged root to diff. -0.000001 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -112.764727951670395
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1107 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1494 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1765 % / 1.6741 %
|
||
|
||
||T1||/||T2|| : 7.2826
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 16 | | 0.691733 |
|
||
| 3 2 | 1 1 | 11 | | 0.691733 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.054959 |
|
||
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.042340 |
|
||
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.042340 |
|
||
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.054959 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9832
|
||
|
||
|
||
Printed all single excitations greater than 0.198141
|
||
|
||
|
||
Printed all double excitations greater than 0.027207
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5738 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2730 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1953 % / 2.5317 %
|
||
|
||
||T1||/||T2|| : 5.9724
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 16 | | 0.689746 |
|
||
| 3 2 | 1 1 | 11 | | -0.689746 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.041199 |
|
||
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.066716 |
|
||
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | -0.047227 |
|
||
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.047227 |
|
||
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.066716 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9831
|
||
|
||
|
||
Printed all single excitations greater than 0.197254
|
||
|
||
|
||
Printed all double excitations greater than 0.033027
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.261312
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.261320 7.110888
|
||
|
||
Converged root to diff. -0.000008 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -112.781739685827731
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1109 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1533 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1763 % / 1.6704 %
|
||
|
||
||T1||/||T2|| : 7.2905
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 16 | | 0.691744 |
|
||
| 3 2 | 1 1 | 11 | | 0.691744 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.054883 |
|
||
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.042268 |
|
||
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.042268 |
|
||
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.054883 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9832
|
||
|
||
|
||
Printed all single excitations greater than 0.198145
|
||
|
||
|
||
Printed all double excitations greater than 0.027179
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -112.7008432849
|
||
Total MP2 energy: -113.0235258595
|
||
Total CC2 energy: -113.0388395419
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.3135056 | 8.53092 | 68806.525 | 96.07 |
|
||
| ^1A1 | 2 | 0.4246329 | 11.55485 | 93196.150 | 92.98 |
|
||
| ^1A1 | 3 | 0.5964080 | 16.22909 | 130896.428 | 95.32 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.2408404 | 6.55360 | 52858.356 | 98.94 |
|
||
| ^3A1 | 2 | 0.2731948 | 7.43401 | 59959.338 | 98.77 |
|
||
| ^3A1 | 3 | 0.5231100 | 14.23455 | 114809.379 | 98.79 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.2798678 | 7.61559 | 61423.880 | 95.60 |
|
||
| ^1B1 | 2 | 0.4857788 | 13.21871 | 106616.121 | 91.32 |
|
||
| ^1B1 | 3 | 0.6220279 | 16.92624 | 136519.345 | 95.39 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.2071135 | 5.63585 | 45456.161 | 99.14 |
|
||
| ^3B1 | 2 | 0.4071082 | 11.07798 | 89349.918 | 97.79 |
|
||
| ^3B1 | 3 | 0.5853578 | 15.92840 | 128471.188 | 98.71 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.2798678 | 7.61559 | 61423.880 | 95.60 |
|
||
| ^1B2 | 2 | 0.4857788 | 13.21871 | 106616.121 | 91.32 |
|
||
| ^1B2 | 3 | 0.6220279 | 16.92624 | 136519.345 | 95.39 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.2071135 | 5.63585 | 45456.161 | 99.14 |
|
||
| ^3B2 | 2 | 0.4071082 | 11.07798 | 89349.918 | 97.79 |
|
||
| ^3B2 | 3 | 0.5853578 | 15.92840 | 128471.188 | 98.71 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.3012509 | 8.19745 | 66116.932 | 95.34 |
|
||
| ^1A2 | 2 | 0.3135057 | 8.53093 | 68806.556 | 94.39 |
|
||
| ^1A2 | 3 | 0.8465706 | 23.03636 | 185800.767 | 91.19 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.2731905 | 7.43389 | 59958.392 | 98.77 |
|
||
| ^3A2 | 2 | 0.2980231 | 8.10962 | 65408.504 | 98.46 |
|
||
| ^3A2 | 3 | 0.8455529 | 23.00867 | 185577.413 | 97.35 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -112.7253339413
|
||
2 ^1A1 -112.6142066340
|
||
3 ^1A1 -112.4424315278
|
||
1 ^3A1 -112.7979991491
|
||
2 ^3A1 -112.7656446962
|
||
3 ^3A1 -112.5157295154
|
||
1 ^1B1 -112.7589717506
|
||
2 ^1B1 -112.5530607461
|
||
3 ^1B1 -112.4168116298
|
||
1 ^3B1 -112.8317260296
|
||
2 ^3B1 -112.6317313567
|
||
3 ^3B1 -112.4534817348
|
||
1 ^1B2 -112.7589717506
|
||
2 ^1B2 -112.5530607461
|
||
3 ^1B2 -112.4168116298
|
||
1 ^3B2 -112.8317260296
|
||
2 ^3B2 -112.6317313567
|
||
3 ^3B2 -112.4534817348
|
||
1 ^1A2 -112.7375886295
|
||
2 ^1A2 -112.7253338041
|
||
3 ^1A2 -112.1922689514
|
||
1 ^3A2 -112.7656490064
|
||
2 ^3A2 -112.7408164685
|
||
3 ^3A2 -112.1932866254
|
||
|
||
|
||
Total SCF energy: -112.7008432849
|
||
Total RSTAR energy: -113.0388395419
|
||
Total CCSD energy: -113.0238825296
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.2869262 | 7.80766 | 62973.020 | 93.70 |
|
||
| ^1A1 | 2 | 0.4445842 | 12.09775 | 97574.944 | 92.62 |
|
||
| ^1A1 | 3 | 0.6011822 | 16.35900 | 131944.242 | 90.86 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.2207614 | 6.00722 | 48451.529 | 98.90 |
|
||
| ^3A1 | 2 | 0.2547536 | 6.93220 | 55911.949 | 98.56 |
|
||
| ^3A1 | 3 | 0.5218605 | 14.20055 | 114535.149 | 98.18 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.2768045 | 7.53223 | 60751.559 | 94.71 |
|
||
| ^1B1 | 2 | 0.4677882 | 12.72916 | 102667.645 | 75.64 |
|
||
| ^1B1 | 3 | 0.6042894 | 16.44355 | 132626.182 | 84.70 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.2020797 | 5.49887 | 44351.374 | 98.88 |
|
||
| ^3B1 | 2 | 0.4039531 | 10.99212 | 88657.452 | 97.06 |
|
||
| ^3B1 | 3 | 0.5319782 | 14.47586 | 116755.727 | 19.97 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.2768045 | 7.53223 | 60751.559 | 94.71 |
|
||
| ^1B2 | 2 | 0.4677882 | 12.72916 | 102667.645 | 75.64 |
|
||
| ^1B2 | 3 | 0.6042894 | 16.44355 | 132626.182 | 84.70 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.2020797 | 5.49887 | 44351.374 | 98.88 |
|
||
| ^3B2 | 2 | 0.4039531 | 10.99212 | 88657.452 | 97.06 |
|
||
| ^3B2 | 3 | 0.5319782 | 14.47586 | 116755.727 | 19.97 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.2825950 | 7.68980 | 62022.434 | 93.51 |
|
||
| ^1A2 | 2 | 0.2869263 | 7.80766 | 62973.042 | 90.74 |
|
||
| ^1A2 | 3 | 0.6392910 | 17.39599 | 140308.157 | 1.03 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.2547482 | 6.93205 | 55910.777 | 98.56 |
|
||
| ^3A2 | 2 | 0.2740568 | 7.45746 | 60148.511 | 97.83 |
|
||
| ^3A2 | 3 | 0.5925571 | 16.12430 | 130051.256 | 1.17 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -112.7369563353
|
||
2 ^1A1 -112.5792983699
|
||
3 ^1A1 -112.4227003229
|
||
1 ^3A1 -112.8031211181
|
||
2 ^3A1 -112.7691289417
|
||
3 ^3A1 -112.5020219856
|
||
1 ^1B1 -112.7470780582
|
||
2 ^1B1 -112.5560943167
|
||
3 ^1B1 -112.4195931742
|
||
1 ^3B1 -112.8218028007
|
||
2 ^3B1 -112.6199294505
|
||
3 ^3B1 -112.4919042897
|
||
1 ^1B2 -112.7470780582
|
||
2 ^1B2 -112.5560943167
|
||
3 ^1B2 -112.4195931742
|
||
1 ^3B2 -112.8218028007
|
||
2 ^3B2 -112.6199294505
|
||
3 ^3B2 -112.4919042897
|
||
1 ^1A2 -112.7412875266
|
||
2 ^1A2 -112.7369562355
|
||
3 ^1A2 -112.3845915205
|
||
1 ^3A2 -112.7691342811
|
||
2 ^3A2 -112.7498257482
|
||
3 ^3A2 -112.4313254004
|
||
|
||
|
||
Total SCF energy: -112.7008432849
|
||
Total RSTAR energy: -113.0238825296
|
||
Total CC3 energy: -113.0430600374
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.2906629 | 7.90934 | 63793.126 | 92.37 |
|
||
| ^1A1 | 2 | 0.4390173 | 11.94627 | 96353.167 | 88.65 |
|
||
| ^1A1 | 3 | 0.5600191 | 15.23889 | 122909.974 | 1.73 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.2291537 | 6.23559 | 50293.426 | 98.62 |
|
||
| ^3A1 | 2 | 0.2613209 | 7.11090 | 57353.298 | 98.15 |
|
||
| ^3A1 | 3 | 0.5112504 | 13.91183 | 112206.491 | 97.60 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.2744700 | 7.46871 | 60239.200 | 93.35 |
|
||
| ^1B1 | 2 | 0.4456775 | 12.12750 | 97814.914 | 59.42 |
|
||
| ^1B1 | 3 | 0.5665481 | 15.41656 | 124342.927 | 25.33 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1997184 | 5.43461 | 43833.117 | 98.54 |
|
||
| ^3B1 | 2 | 0.3983835 | 10.84057 | 87435.062 | 93.56 |
|
||
| ^3B1 | 3 | 0.4709833 | 12.81611 | 103368.876 | 20.11 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.2744700 | 7.46871 | 60239.200 | 93.35 |
|
||
| ^1B2 | 2 | 0.4456775 | 12.12750 | 97814.914 | 59.42 |
|
||
| ^1B2 | 3 | 0.5665481 | 15.41656 | 124342.927 | 25.33 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1997184 | 5.43461 | 43833.117 | 98.54 |
|
||
| ^3B2 | 2 | 0.3983835 | 10.84057 | 87435.062 | 93.56 |
|
||
| ^3B2 | 3 | 0.4709833 | 12.81611 | 103368.876 | 20.11 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.2866444 | 7.79999 | 62911.168 | 91.63 |
|
||
| ^1A2 | 2 | 0.2906600 | 7.90926 | 63792.493 | 88.70 |
|
||
| ^1A2 | 3 | 0.5600182 | 15.23887 | 122909.784 | 0.97 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.2613204 | 7.11089 | 57353.187 | 98.15 |
|
||
| ^3A2 | 2 | 0.2783321 | 7.57380 | 61086.831 | 97.27 |
|
||
| ^3A2 | 3 | 0.5100130 | 13.87816 | 111934.917 | 1.90 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -112.7523971669
|
||
2 ^1A1 -112.6040427023
|
||
3 ^1A1 -112.4830409842
|
||
1 ^3A1 -112.8139063273
|
||
2 ^3A1 -112.7817391811
|
||
3 ^3A1 -112.5318096431
|
||
1 ^1B1 -112.7685900423
|
||
2 ^1B1 -112.5973824946
|
||
3 ^1B1 -112.4765119693
|
||
1 ^3B1 -112.8433416571
|
||
2 ^3B1 -112.6446765769
|
||
3 ^3B1 -112.5720767800
|
||
1 ^1B2 -112.7685900423
|
||
2 ^1B2 -112.5973824946
|
||
3 ^1B2 -112.4765119693
|
||
1 ^3B2 -112.8433416571
|
||
2 ^3B2 -112.6446765769
|
||
3 ^3B2 -112.5720767800
|
||
1 ^1A2 -112.7564156639
|
||
2 ^1A2 -112.7524000499
|
||
3 ^1A2 -112.4830418486
|
||
1 ^3A2 -112.7817396858
|
||
2 ^3A2 -112.7647279517
|
||
3 ^3A2 -112.5330470248
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 1691.045 223.587
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 14:40:43 2019
|
||
Host name : nazare072.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 28 minutes 11 seconds
|
||
Total wall time used in DALTON: 3 minutes 44 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 14:40:43 2019
|
||
Host name : nazare072.cluster
|