8081 lines
318 KiB
Plaintext
8081 lines
318 KiB
Plaintext
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************************************************************************
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*************** Dalton - An Electronic Structure Program ***************
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************************************************************************
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This is output from DALTON release Dalton2017.alpha (2017)
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( Web site: http://daltonprogram.org )
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----------------------------------------------------------------------------
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NOTE:
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|
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Dalton is an experimental code for the evaluation of molecular
|
||
properties using (MC)SCF, DFT, CI, and CC wave functions.
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The authors accept no responsibility for the performance of
|
||
the code or for the correctness of the results.
|
||
|
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The code (in whole or part) is provided under a licence and
|
||
is not to be reproduced for further distribution without
|
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the written permission of the authors or their representatives.
|
||
|
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See the home page "http://daltonprogram.org" for further information.
|
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|
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If results obtained with this code are published,
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the appropriate citations would be both of:
|
||
|
||
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
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||
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
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||
P. Dahle, E. K. Dalskov, U. Ekstroem,
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||
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
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||
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
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||
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
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||
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
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||
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
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P. Joergensen, J. Kauczor, S. Kirpekar,
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||
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
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J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
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||
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
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||
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
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J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
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T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
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T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
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A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
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B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
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||
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
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E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
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O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
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and H. Agren,
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"The Dalton quantum chemistry program system",
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WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
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and
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Dalton, a Molecular Electronic Structure Program,
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Release Dalton2017.alpha (2017), see http://daltonprogram.org
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----------------------------------------------------------------------------
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Authors in alphabetical order (major contribution(s) in parenthesis):
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Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
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Celestino Angeli, University of Ferrara, Italy (NEVPT2)
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Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
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Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
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Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
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Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
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Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
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Ove Christiansen, Aarhus University, Denmark (CC module)
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Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
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Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
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Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
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Paal Dahle, University of Oslo, Norway (Parallelization)
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Erik K. Dalskov, UNI-C, Denmark (SOPPA)
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Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
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Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
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Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
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Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
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Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
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Heike Fliegl, University of Oslo, Norway (CCSD(R12))
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Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
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Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
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Christof Haettig, Ruhr-University Bochum, Germany (CC module)
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Kasper Hald, Aarhus University, Denmark (CC module)
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Asger Halkier, Aarhus University, Denmark (CC module)
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Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
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Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
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Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
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Alf Christian Hennum, University of Oslo, Norway (Parity violation)
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Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
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Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
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Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
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Maria Francesca Iozzi, University of Oslo, Norway (RPA)
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Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
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Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
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||
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
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Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
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Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
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||
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
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Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
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Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
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Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
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Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
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Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
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Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
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Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
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Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
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Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
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||
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
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||
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
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Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
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Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
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Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
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Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Anders Osted, Copenhagen University, Denmark (QM/MM)
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Martin J. Packer, University of Sheffield, UK (SOPPA)
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Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
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Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
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Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
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||
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
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||
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
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||
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
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||
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
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||
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
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||
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
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||
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
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||
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
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||
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
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||
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
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||
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
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||
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
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||
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
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||
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
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||
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
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||
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
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||
David P. Tew, University of Bristol, England (CCSD(R12))
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||
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
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||
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
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||
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
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--------------------------------------------------------------------------------
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Date and time (Linux) : Thu Jan 16 08:20:28 2020
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Host name : nazare094.cluster
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* Work memory size : 1280000000 = 9.537 gigabytes.
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* Directories for basis set searches:
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1) /home/CEISAM/jacquemin-d/TITOU/HCl/DZ
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2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
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||
|
||
|
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Compilation information
|
||
-----------------------
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||
Who compiled | blondel-a
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Host | jaws.cluster
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||
System | Linux-3.10.0-862.9.1.el7.x86_64
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||
CMake generator | Unix Makefiles
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||
Processor | x86_64
|
||
64-bit integers | ON
|
||
MPI | OFF
|
||
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
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
||
| ibraries_2018.3.222/linux/bin/intel64/icc
|
||
C compiler version | icc (ICC) 18.0.3 20180410
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||
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
||
| ibraries_2018.3.222/linux/bin/intel64/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=1.0 Atoms=1
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||
H 0.0000000 0.0000000000 0.000
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Charge=17.0 Atoms=1
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||
Cl 0.00000000 0.0000000000 3.000
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||
|
||
|
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*******************************************************************
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||
*********** Output from DALTON general input processing ***********
|
||
*******************************************************************
|
||
|
||
--------------------------------------------------------------------------------
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Overall default print level: 0
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Print level for DALTON.STAT: 1
|
||
|
||
HERMIT 1- and 2-electron integral sections will be executed
|
||
"Old" integral transformation used (limited to max 255 basis functions)
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Wave function sections will be executed (SIRIUS module)
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||
--------------------------------------------------------------------------------
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|
||
|
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****************************************************************************
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*************** Output of molecule and basis set information ***************
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****************************************************************************
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The two title cards from your ".mol" input:
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------------------------------------------------------------------------
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1: CO/Scan
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2: Dalton Run w/o symmetry
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------------------------------------------------------------------------
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Atomic type no. 1
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--------------------
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Nuclear charge: 1.00000
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Number of symmetry independent centers: 1
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Number of basis sets to read; 2
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Basis set file used for this atomic type with Z = 1 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
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|
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Atomic type no. 2
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--------------------
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Nuclear charge: 17.00000
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Number of symmetry independent centers: 1
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Number of basis sets to read; 2
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Basis set file used for this atomic type with Z = 17 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
|
||
|
||
|
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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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Symmetry class found: C(oo,v)
|
||
|
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Symmetry Independent Centres
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----------------------------
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17 : 0.00000000 0.00000000 0.08403986 Isotope 1
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1 : 0.00000000 0.00000000 -2.91596014 Isotope 1
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||
|
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The following elements were found: X Y
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||
|
||
|
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SYMGRP: Point group information
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||
-------------------------------
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|
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@ Full point group is: C(oo,v)
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||
@ Represented as: C2v
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||
|
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@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
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||
|
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* The point group was generated by:
|
||
|
||
Reflection in the yz-plane
|
||
Reflection in the xz-plane
|
||
|
||
* Group multiplication table
|
||
|
||
| E C2z Oxz Oyz
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||
-----+--------------------
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||
E | E C2z Oxz Oyz
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||
C2z | C2z E Oyz Oxz
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||
Oxz | Oxz Oyz E C2z
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||
Oyz | Oyz Oxz C2z E
|
||
|
||
* Character table
|
||
|
||
| E C2z Oxz Oyz
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||
-----+--------------------
|
||
A1 | 1 1 1 1
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||
B1 | 1 -1 1 -1
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||
B2 | 1 -1 -1 1
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||
A2 | 1 1 -1 -1
|
||
|
||
* Direct product table
|
||
|
||
| A1 B1 B2 A2
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||
-----+--------------------
|
||
A1 | A1 B1 B2 A2
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||
B1 | B1 A1 A2 B2
|
||
B2 | B2 A2 A1 B1
|
||
A2 | A2 B2 B1 A1
|
||
|
||
|
||
Isotopic Masses
|
||
---------------
|
||
|
||
H 1.007825
|
||
Cl 34.968853
|
||
|
||
Total mass: 35.976678 amu
|
||
Natural abundance: 75.759 %
|
||
|
||
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
|
||
----------------------------------------------------------------------
|
||
H 1 1.0000 7 5 [4s1p|2s1p]
|
||
Cl 1 17.0000 42 19 [12s8p1d|4s3p1d]
|
||
----------------------------------------------------------------------
|
||
total: 2 18.0000 49 24
|
||
----------------------------------------------------------------------
|
||
Cartesian basis used.
|
||
(Note that d, f, ... atomic GTOs are not all normalized.)
|
||
|
||
Threshold for neglecting AO integrals: 1.00D-12
|
||
|
||
|
||
Cartesian Coordinates (a.u.)
|
||
----------------------------
|
||
|
||
Total number of coordinates: 6
|
||
H : 1 x 0.0000000000 2 y 0.0000000000 3 z -2.9159601395
|
||
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0840398605
|
||
|
||
|
||
Symmetry Coordinates
|
||
--------------------
|
||
|
||
Number of coordinates in each symmetry: 2 2 2 0
|
||
|
||
Symmetry A1 ( 1)
|
||
|
||
1 H z 3
|
||
2 Cl z 6
|
||
|
||
Symmetry B1 ( 2)
|
||
|
||
3 H x 1
|
||
4 Cl x 4
|
||
|
||
Symmetry B2 ( 3)
|
||
|
||
5 H y 2
|
||
6 Cl y 5
|
||
|
||
|
||
Interatomic separations (in Angstrom):
|
||
--------------------------------------
|
||
|
||
H Cl
|
||
------ ------
|
||
H : 0.000000
|
||
Cl : 1.587532 0.000000
|
||
|
||
|
||
Max interatomic separation is 1.5875 Angstrom ( 3.0000 Bohr)
|
||
between atoms 2 and 1, "Cl " and "H ".
|
||
|
||
Min HX interatomic separation is 1.5875 Angstrom ( 3.0000 Bohr)
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: Cl H 1.587532
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 2.468825 0.000000 1.000000 0.000000
|
||
IC 2.468825 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 204704.30 MHz ( 6.828200 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 5.666666666667 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 13 5 5 1
|
||
|
||
|
||
Symmetry A1 ( 1)
|
||
|
||
1 H s 1
|
||
2 H s 2
|
||
3 H pz 5
|
||
4 Cl s 6
|
||
5 Cl s 7
|
||
6 Cl s 8
|
||
7 Cl s 9
|
||
8 Cl pz 12
|
||
9 Cl pz 15
|
||
10 Cl pz 18
|
||
11 Cl dxx 19
|
||
12 Cl dyy 22
|
||
13 Cl dzz 24
|
||
|
||
|
||
Symmetry B1 ( 2)
|
||
|
||
14 H px 3
|
||
15 Cl px 10
|
||
16 Cl px 13
|
||
17 Cl px 16
|
||
18 Cl dxz 21
|
||
|
||
|
||
Symmetry B2 ( 3)
|
||
|
||
19 H py 4
|
||
20 Cl py 11
|
||
21 Cl py 14
|
||
22 Cl py 17
|
||
23 Cl dyz 23
|
||
|
||
|
||
Symmetry A2 ( 4)
|
||
|
||
24 Cl dxy 20
|
||
|
||
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
|
||
|
||
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
|
||
|
||
|
||
.---------------------------------------.
|
||
| Starting in Integral Section (HERMIT) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
***************************************************************************************
|
||
****************** Output from **INTEGRALS input processing (HERMIT) ******************
|
||
***************************************************************************************
|
||
|
||
|
||
|
||
*************************************************************************
|
||
****************** Output from HERMIT input processing ******************
|
||
*************************************************************************
|
||
|
||
|
||
Default print level: 1
|
||
|
||
* Nuclear model: Point charge
|
||
|
||
Calculation of one- and two-electron Hamiltonian integrals.
|
||
|
||
The following one-electron property integrals are calculated as requested:
|
||
- overlap integrals
|
||
- dipole length integrals
|
||
- Geometrical derivatives of overlap integrals
|
||
- Geometrical derivatives of one-electron Hamiltonian integrals
|
||
|
||
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
|
||
|
||
************************************************************************
|
||
************************** Output from HERINT **************************
|
||
************************************************************************
|
||
|
||
|
||
|
||
Nuclear contribution to dipole moments
|
||
--------------------------------------
|
||
|
||
au Debye C m (/(10**-30)
|
||
|
||
z -1.48728251 -3.78029483 -12.60970625
|
||
|
||
|
||
|
||
Threshold for neglecting two-electron integrals: 1.00D-12
|
||
HERMIT - Number of two-electron integrals written: 10804 ( 23.9% )
|
||
HERMIT - Megabytes written: 0.131
|
||
|
||
Total CPU time used in HERMIT: 0.07 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: 9 3 3 1
|
||
|
||
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
|
||
which normally is better than Extended Huckel Theory.
|
||
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 1
|
||
-104.884272 -10.684478 -8.072416 -2.428069 -0.677169
|
||
-0.313686 -0.222224 -0.172936 -0.020898
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 2
|
||
-8.072200 -0.506400 -0.055556
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 3
|
||
-8.072200 -0.506400 -0.055556
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 4
|
||
-0.055556
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Thu Jan 16 08:20:28 2020
|
||
Host name : nazare094.cluster
|
||
|
||
Title lines from ".mol" input file:
|
||
CO/Scan
|
||
Dalton Run w/o symmetry
|
||
|
||
Print level on unit LUPRI = 2 is 0
|
||
Print level on unit LUW4 = 2 is 5
|
||
|
||
@ (Integral direct) CC calculation.
|
||
|
||
@ This is a combination run starting with
|
||
@ a restricted, closed shell Hartree-Fock calculation
|
||
|
||
|
||
Initial molecular orbitals are obtained according to
|
||
".MOSTART EWMO " input option
|
||
|
||
Wave function specification
|
||
============================
|
||
|
||
For the specification of the Coupled Cluster: see later.
|
||
|
||
@ Wave function type --- CC ---
|
||
@ Number of closed shell electrons 18
|
||
@ Number of electrons in active shells 0
|
||
@ Total charge of the molecule 0
|
||
|
||
@ Spin multiplicity and 2 M_S 1 0
|
||
@ Total number of symmetries 4 (point group: C2v)
|
||
@ Reference state symmetry 1 (irrep name : A1 )
|
||
|
||
Orbital specifications
|
||
======================
|
||
@ Abelian symmetry species All | 1 2 3 4
|
||
@ | A1 B1 B2 A2
|
||
--- | --- --- --- ---
|
||
@ Total number of orbitals 24 | 13 5 5 1
|
||
@ Number of basis functions 24 | 13 5 5 1
|
||
|
||
** Automatic occupation of RHF orbitals **
|
||
|
||
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
||
-- Initial occupation of symmetries is :
|
||
@ Occupied SCF orbitals 9 | 5 2 2 0
|
||
|
||
Maximum number of Fock iterations 0
|
||
Maximum number of DIIS iterations 60
|
||
Maximum number of QC-SCF iterations 60
|
||
Threshold for SCF convergence 1.00D-06
|
||
|
||
|
||
Changes of defaults for CC:
|
||
---------------------------
|
||
|
||
|
||
-Iterative triple excitations included
|
||
-Excitation energies calculated
|
||
|
||
|
||
|
||
***********************************************
|
||
***** DIIS acceleration of SCF iterations *****
|
||
***********************************************
|
||
|
||
C1-DIIS algorithm; max error vectors = 8
|
||
|
||
Automatic occupation of symmetries with 18 electrons.
|
||
|
||
Iter Total energy Error norm Delta(E) SCF occupation
|
||
-----------------------------------------------------------------------------
|
||
|
||
Calculating AOSUPINT
|
||
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
||
Threshold for discarding integrals : 1.00D-12 )
|
||
@ 1 -459.994492634 9.79D-01 -4.60D+02 5 2 2 0
|
||
Virial theorem: -V/T = 2.003901
|
||
@ MULPOP H 0.05; Cl -0.05;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -460.047559203 2.03D-01 -5.31D-02 5 2 2 0
|
||
Virial theorem: -V/T = 2.000207
|
||
@ MULPOP H 0.17; Cl -0.17;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -460.051268111 5.77D-02 -3.71D-03 5 2 2 0
|
||
Virial theorem: -V/T = 2.000989
|
||
@ MULPOP H 0.19; Cl -0.19;
|
||
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -460.051665229 1.41D-02 -3.97D-04 5 2 2 0
|
||
Virial theorem: -V/T = 2.000769
|
||
@ MULPOP H 0.21; Cl -0.21;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -460.051702431 2.91D-03 -3.72D-05 5 2 2 0
|
||
Virial theorem: -V/T = 2.000791
|
||
@ MULPOP H 0.22; Cl -0.22;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -460.051703835 6.52D-04 -1.40D-06 5 2 2 0
|
||
Virial theorem: -V/T = 2.000796
|
||
@ MULPOP H 0.22; Cl -0.22;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -460.051703881 5.51D-05 -4.63D-08 5 2 2 0
|
||
Virial theorem: -V/T = 2.000798
|
||
@ MULPOP H 0.22; Cl -0.22;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -460.051703882 9.12D-06 -3.98D-10 5 2 2 0
|
||
Virial theorem: -V/T = 2.000798
|
||
@ MULPOP H 0.22; Cl -0.22;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -460.051703882 8.84D-07 -9.27D-12 5 2 2 0
|
||
|
||
@ *** DIIS converged in 9 iterations !
|
||
@ Converged SCF energy, gradient: -460.051703881889 8.84D-07
|
||
- total time used in SIRFCK : 0.00 seconds
|
||
|
||
|
||
*** SCF orbital energy analysis ***
|
||
|
||
Number of electrons : 18
|
||
Orbital occupations : 5 2 2 0
|
||
|
||
Sym Hartree-Fock orbital energies
|
||
|
||
1 A1 -104.85828997 -10.57532390 -8.04363974 -1.07284567 -0.55701372
|
||
0.06311070 0.52928586 0.72219156 0.82510568 0.98621149
|
||
1.12807379 2.05868482 3.16670478
|
||
|
||
2 B1 -8.04039571 -0.46547220 0.75186293 0.92044499 1.55650783
|
||
|
||
|
||
3 B2 -8.04039571 -0.46547220 0.75186293 0.92044499 1.55650783
|
||
|
||
|
||
4 A2 0.98621149
|
||
|
||
E(LUMO) : 0.06311070 au (symmetry 1)
|
||
- E(HOMO) : -0.46547220 au (symmetry 2)
|
||
------------------------------------------
|
||
gap : 0.52858290 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.025 0.007
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep A1 in C2v )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -460.051703881889
|
||
@ Nuclear repulsion: 5.666666666667
|
||
@ Electronic energy: -465.718370548555
|
||
|
||
@ Final gradient norm: 0.000000883507
|
||
|
||
|
||
Date and time (Linux) : Thu Jan 16 08:20:28 2020
|
||
Host name : nazare094.cluster
|
||
|
||
|
||
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
||
|
||
File label for MO orbitals: 16Jan20 FOCKDIIS
|
||
|
||
(Only coefficients > 0.0100 are printed.)
|
||
|
||
Molecular orbitals for symmetry species 1 (A1 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 H :s -0.0000 0.0002 0.0004 -0.1740 -0.5878 -0.5114 1.9407
|
||
2 H :s 0.0000 0.0005 -0.0004 0.0648 0.1149 -0.7832 -2.2416
|
||
3 H :pz -0.0000 -0.0001 0.0002 -0.0173 -0.0354 0.0080 0.0340
|
||
4 Cl :s -1.0000 -0.0000 -0.0000 0.0007 -0.0009 -0.0093 0.0030
|
||
5 Cl :s -0.0001 1.0012 -0.0043 0.0070 0.0005 -0.0508 0.0133
|
||
6 Cl :s -0.0008 0.0084 0.0023 -0.9487 0.2118 0.1519 0.0185
|
||
7 Cl :s -0.0002 0.0016 -0.0006 -0.0073 0.0746 0.4644 0.1970
|
||
8 Cl :pz 0.0000 -0.0049 -1.0001 -0.0022 -0.0054 0.0081 -0.0024
|
||
9 Cl :pz -0.0000 -0.0009 -0.0001 0.0359 0.7376 -0.5416 0.1778
|
||
10 Cl :pz 0.0000 0.0010 0.0011 -0.0068 -0.0424 -0.4169 -0.1314
|
||
11 Cl :dxx 0.0003 -0.0027 -0.0004 0.0015 0.0099 0.0010 -0.0715
|
||
12 Cl :dyy 0.0003 -0.0027 -0.0004 0.0015 0.0099 0.0010 -0.0715
|
||
13 Cl :dzz 0.0003 -0.0026 -0.0002 -0.0068 -0.0359 -0.0394 0.1967
|
||
|
||
Orbital 8 9 10 11 12 13
|
||
1 H :s 0.0324 0.3679 0.0000 1.1049 0.4490 0.0896
|
||
2 H :s -0.0082 -1.2008 -0.0000 -0.5957 0.3898 -0.2997
|
||
3 H :pz 0.1110 -0.1936 -0.0000 -0.2490 1.1937 0.1290
|
||
4 Cl :s -0.1154 -0.1486 -0.0000 0.0580 0.0587 0.0069
|
||
5 Cl :s -0.7431 -0.9597 -0.0000 0.3802 0.3524 0.6663
|
||
6 Cl :s -1.8158 -2.2003 -0.0000 0.8973 0.4943 3.7481
|
||
7 Cl :s 2.5961 3.5814 0.0000 -1.3065 -1.5066 0.1699
|
||
8 Cl :pz -0.1357 0.1289 0.0000 -0.1001 0.0011 0.0175
|
||
9 Cl :pz -1.2820 1.1231 0.0000 -0.8487 0.2834 0.1404
|
||
10 Cl :pz 1.4987 -1.6840 -0.0000 1.1137 0.4653 -0.2174
|
||
11 Cl :dxx -0.1726 -0.0853 -0.5000 0.2832 0.2953 -1.0341
|
||
12 Cl :dyy -0.1726 -0.0853 0.5000 0.2832 0.2953 -1.0341
|
||
13 Cl :dzz -0.1193 -0.3608 -0.0000 -0.3749 -0.3154 -1.0526
|
||
|
||
Molecular orbitals for symmetry species 2 (B1 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5
|
||
1 H :px 0.0000 -0.0151 0.0586 -0.2850 0.9812
|
||
2 Cl :px -0.9999 0.0007 -0.1902 -0.0187 0.0288
|
||
3 Cl :px 0.0030 -0.9718 -1.8046 -0.1368 0.1734
|
||
4 Cl :px -0.0010 -0.0301 2.0454 0.2113 -0.3379
|
||
5 Cl :dxz 0.0002 0.0104 -0.0446 0.9208 0.4098
|
||
|
||
Molecular orbitals for symmetry species 3 (B2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5
|
||
1 H :py 0.0000 -0.0151 0.0586 -0.2850 0.9812
|
||
2 Cl :py -0.9999 0.0007 -0.1902 -0.0187 0.0288
|
||
3 Cl :py 0.0030 -0.9718 -1.8046 -0.1368 0.1734
|
||
4 Cl :py -0.0010 -0.0301 2.0454 0.2113 -0.3379
|
||
5 Cl :dyz 0.0002 0.0104 -0.0446 0.9208 0.4098
|
||
|
||
Molecular orbitals for symmetry species 4 (A2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1
|
||
1 Cl :dxy 1.0000
|
||
|
||
Total CPU time used in SIRIUS : 0.05 seconds
|
||
Total wall time used in SIRIUS : 0.01 seconds
|
||
|
||
|
||
Date and time (Linux) : Thu Jan 16 08:20:28 2020
|
||
Host name : nazare094.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 : 52
|
||
Number of t2 amplitudes : 2653
|
||
Total number of amplitudes in ccsd : 2705
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -460.2114479908906901
|
||
Iter. 1: Coupled cluster CC2 energy : -460.2114383662014916
|
||
Iter. 2: Coupled cluster CC2 energy : -460.2121617874291246
|
||
Iter. 3: Coupled cluster CC2 energy : -460.2122413562169072
|
||
Iter. 4: Coupled cluster CC2 energy : -460.2122357391520495
|
||
Iter. 5: Coupled cluster CC2 energy : -460.2122359101720690
|
||
Iter. 6: Coupled cluster CC2 energy : -460.2122361866357210
|
||
Iter. 7: Coupled cluster CC2 energy : -460.2122361681958864
|
||
Iter. 8: Coupled cluster CC2 energy : -460.2122361546486218
|
||
Iter. 9: Coupled cluster CC2 energy : -460.2122361545152103
|
||
|
||
CC2 energy converged to within 0.10D-07 is -460.212236154515
|
||
Final 2-norm of the CC vector function: 9.26009382D-08
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -460.0517038819
|
||
|
||
Total MP2 energy: -460.2114479909
|
||
|
||
Total CC2 energy: -460.2122361545
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 2705
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 33
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3969905979 10.8026636872
|
||
2 0.7309216774 19.8893905917
|
||
3 0.8030080311 21.8509600588
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -459.815245556613718
|
||
@@ 1 2 -459.481314477094713
|
||
@@ 1 3 -459.409228123384537
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8027 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6738 %
|
||
|
||
Double Excitation Contribution : 2.3262 %
|
||
|
||
||T1||/||T2|| : 6.4798
|
||
|
||
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 | 33 | | 0.976880 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 4 | 33 25 | 553 | 0.037874 |
|
||
| 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | -0.032463 |
|
||
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | -0.062733 |
|
||
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.035795 |
|
||
| 1 1 1 1 | 6 1 5 5 | 38 33 | 736 | 0.035698 |
|
||
| 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | 0.035527 |
|
||
| 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | 0.035527 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9828
|
||
|
||
Printed all single excitations greater than 0.197660
|
||
|
||
Printed all double excitations greater than 0.030504
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8894 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.2997 %
|
||
|
||
Double Excitation Contribution : 9.7003 %
|
||
|
||
||T1||/||T2|| : 3.0511
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 25 | | 0.923769 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 4 | 33 25 | 553 | -0.138921 |
|
||
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.102240 |
|
||
| 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | -0.076095 |
|
||
| 1 1 2 2 | 5 1 2 2 | 28 24 | 1780 | 0.067084 |
|
||
| 4 1 3 2 | 1 1 2 2 | 33 24 | 1930 | -0.067084 |
|
||
| 1 4 3 2 | 1 1 2 2 | 26 17 | 2281 | -0.067084 |
|
||
| 1 1 3 3 | 5 1 2 2 | 30 26 | 2400 | -0.067084 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9523
|
||
|
||
Printed all single excitations greater than 0.190052
|
||
|
||
Printed all double excitations greater than 0.062291
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8510 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1959 %
|
||
|
||
Double Excitation Contribution : 3.8041 %
|
||
|
||
||T1||/||T2|| : 5.0286
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 5 | 34 | | 0.950354 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | -0.125403 |
|
||
| 1 1 1 1 | 4 1 5 5 | 36 33 | 663 | -0.043946 |
|
||
| 1 1 1 1 | 6 1 5 5 | 38 33 | 736 | -0.054934 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9612
|
||
|
||
Printed all single excitations greater than 0.196159
|
||
|
||
Printed all double excitations greater than 0.039008
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5358
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 33
|
||
Start vector guessed from diagonal
|
||
... selected element no. 34
|
||
Start vector guessed from diagonal
|
||
... selected element no. 25
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2277553439 6.1975381695
|
||
2 0.6685930535 18.1933424588
|
||
3 0.7038407021 19.1524797667
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -459.984480810586660
|
||
@@ 1 2 -459.543643101017381
|
||
@@ 1 3 -459.508395452442812
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.1975 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6241 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0971 % / 0.2789 %
|
||
|
||
||T1||/||T2|| : 16.2790
|
||
|
||
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 | 33 | | 0.975199 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | 0.016692 |
|
||
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.016315 |
|
||
| 1 1 1 1 | 6 1 5 5 | 38 33 | (-) 736 | -0.014636 |
|
||
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | 0.015513 |
|
||
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | 0.015513 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9758
|
||
|
||
|
||
Printed all single excitations greater than 0.199624
|
||
|
||
|
||
Printed all double excitations greater than 0.012263
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1933 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8092 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0944 % / 1.0964 %
|
||
|
||
||T1||/||T2|| : 9.1092
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 25 | | 0.900540 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | -0.036390 |
|
||
| 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | -0.022949 |
|
||
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | 0.023701 |
|
||
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | 0.023701 |
|
||
| 1 1 2 2 | 5 1 2 2 | 28 24 | (-) 1780 | 0.027662 |
|
||
| 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | -0.027662 |
|
||
| 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | 0.027662 |
|
||
| 1 1 3 3 | 5 1 2 2 | 30 26 | (-) 2400 | -0.027662 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9039
|
||
|
||
|
||
Printed all single excitations greater than 0.198806
|
||
|
||
|
||
Printed all double excitations greater than 0.021825
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.1525 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4379 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1386 % / 0.4235 %
|
||
|
||
||T1||/||T2|| : 13.3001
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 5 | 34 | | 0.970232 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 4 | 34 25 | (+) 586 | -0.017653 |
|
||
| 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | 0.019634 |
|
||
| 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | 0.026426 |
|
||
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.015704 |
|
||
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.015704 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9712
|
||
|
||
|
||
Printed all single excitations greater than 0.199437
|
||
|
||
|
||
Printed all double excitations greater than 0.014995
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2310
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 24
|
||
Start vector guessed from diagonal
|
||
... selected element no. 25
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2045324403 5.5656108164
|
||
2 0.6587595162 17.9257582981
|
||
3 0.8209139451 22.3382047623
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -460.007703714215211
|
||
@@ 2 2 -459.553476638284678
|
||
@@ 2 3 -459.391322209457940
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.5656 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3138 %
|
||
|
||
Double Excitation Contribution : 3.6862 %
|
||
|
||
||T1||/||T2|| : 5.1116
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 24 | | 0.973719 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.123467 |
|
||
| 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | 0.040839 |
|
||
| 2 2 1 2 | 1 3 2 2 | 4 46 | 1489 | 0.038399 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9831
|
||
|
||
Printed all single excitations greater than 0.196279
|
||
|
||
Printed all double excitations greater than 0.038399
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9258 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9790 %
|
||
|
||
Double Excitation Contribution : 5.0210 %
|
||
|
||
||T1||/||T2|| : 4.3493
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 25 | | 0.965215 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | 0.057353 |
|
||
| 2 1 1 1 | 2 8 4 5 | 11 40 | 1298 | 0.045849 |
|
||
| 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | -0.144704 |
|
||
| 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | 0.064891 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9809
|
||
|
||
Printed all single excitations greater than 0.194914
|
||
|
||
Printed all double excitations greater than 0.044815
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.3382 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7886 %
|
||
|
||
Double Excitation Contribution : 2.2114 %
|
||
|
||
||T1||/||T2|| : 6.6498
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 3 2 | 26 | | 0.982543 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.043405 |
|
||
| 2 2 1 2 | 2 1 2 1 | 5 41 | 1325 | -0.034941 |
|
||
| 2 2 1 2 | 3 1 4 2 | 12 44 | 1431 | 0.034478 |
|
||
| 1 2 2 2 | 2 1 2 1 | 25 41 | 1345 | 0.036196 |
|
||
| 1 2 2 2 | 8 1 2 1 | 31 41 | 1351 | 0.030021 |
|
||
| 2 3 1 3 | 2 3 3 2 | 8 52 | 1691 | -0.034478 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9865
|
||
|
||
Printed all single excitations greater than 0.197776
|
||
|
||
Printed all double excitations greater than 0.029742
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 4587
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 24
|
||
Start vector guessed from diagonal
|
||
... selected element no. 25
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1817888664 4.9467266893
|
||
2 0.6447370468 17.5441874956
|
||
3 0.7861681421 21.3927233682
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -460.030447288093455
|
||
@@ 2 2 -459.567499107688207
|
||
@@ 2 3 -459.426068012418682
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9467 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1100 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1650 % / 0.7250 %
|
||
|
||
||T1||/||T2|| : 10.5527
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 24 | | 0.984416 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.051515 |
|
||
| 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | -0.019583 |
|
||
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | -0.022506 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9862
|
||
|
||
|
||
Printed all single excitations greater than 0.199108
|
||
|
||
|
||
Printed all double excitations greater than 0.018868
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5442 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4322 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4674 % / 1.1004 %
|
||
|
||
||T1||/||T2|| : 7.9235
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 25 | | 0.972834 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 8 2 5 | 5 40 | (-) 1292 | -0.025117 |
|
||
| 1 1 2 1 | 4 7 2 5 | 27 39 | (+) 1281 | -0.054372 |
|
||
| 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | 0.068851 |
|
||
| 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | -0.030340 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9776
|
||
|
||
|
||
Printed all single excitations greater than 0.198426
|
||
|
||
|
||
Printed all double excitations greater than 0.025043
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.3927 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3813 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1458 % / 0.4728 %
|
||
|
||
||T1||/||T2|| : 12.6742
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 3 2 | 26 | | 0.977214 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.026512 |
|
||
| 2 2 1 2 | 2 1 2 1 | 5 41 | (-) 1325 | 0.016630 |
|
||
| 2 2 1 2 | 3 1 4 2 | 12 44 | (-) 1431 | 0.016307 |
|
||
| 2 3 1 3 | 2 3 3 2 | 8 52 | (-) 1691 | -0.016307 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9780
|
||
|
||
|
||
Printed all single excitations greater than 0.199380
|
||
|
||
|
||
Printed all double excitations greater than 0.015731
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2310
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 26
|
||
Start vector guessed from diagonal
|
||
... selected element no. 27
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2045324403 5.5656108164
|
||
2 0.6587595162 17.9257582981
|
||
3 0.8209139451 22.3382047623
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -460.007703714215211
|
||
@@ 3 2 -459.553476638284678
|
||
@@ 3 3 -459.391322209457996
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.5656 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3138 %
|
||
|
||
Double Excitation Contribution : 3.6862 %
|
||
|
||
||T1||/||T2|| : 5.1116
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 26 | | 0.973719 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.123467 |
|
||
| 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.040839 |
|
||
| 3 3 1 3 | 3 3 3 1 | 9 49 | 1593 | 0.038399 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9831
|
||
|
||
Printed all single excitations greater than 0.196279
|
||
|
||
Printed all double excitations greater than 0.038399
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9258 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9790 %
|
||
|
||
Double Excitation Contribution : 5.0210 %
|
||
|
||
||T1||/||T2|| : 4.3493
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 27 | | 0.965215 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 1 3 4 1 | 10 43 | 1396 | 0.045849 |
|
||
| 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | 0.057353 |
|
||
| 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | -0.144704 |
|
||
| 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | 0.064891 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9809
|
||
|
||
Printed all single excitations greater than 0.194914
|
||
|
||
Printed all double excitations greater than 0.044815
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.3382 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7886 %
|
||
|
||
Double Excitation Contribution : 2.2114 %
|
||
|
||
||T1||/||T2|| : 6.6498
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 3 2 | 28 | | 0.982543 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 3 1 4 | 1 27 | 859 | -0.034478 |
|
||
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.043405 |
|
||
| 3 2 1 2 | 1 1 4 2 | 10 44 | 1429 | -0.034941 |
|
||
| 3 2 1 2 | 3 2 1 2 | 3 45 | 1455 | 0.036196 |
|
||
| 1 2 3 2 | 5 1 2 2 | 30 44 | 1449 | 0.030021 |
|
||
| 4 3 2 3 | 1 1 2 1 | 17 47 | 1535 | -0.034478 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9865
|
||
|
||
Printed all single excitations greater than 0.197776
|
||
|
||
Printed all double excitations greater than 0.029742
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 4587
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 26
|
||
Start vector guessed from diagonal
|
||
... selected element no. 27
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1817888664 4.9467266893
|
||
2 0.6447370468 17.5441874956
|
||
3 0.7861681421 21.3927233682
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -460.030447288093455
|
||
@@ 3 2 -459.567499107688207
|
||
@@ 3 3 -459.426068012418682
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9467 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1100 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1650 % / 0.7250 %
|
||
|
||
||T1||/||T2|| : 10.5527
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 26 | | 0.984416 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.051515 |
|
||
| 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.019583 |
|
||
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | -0.022506 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9862
|
||
|
||
|
||
Printed all single excitations greater than 0.199108
|
||
|
||
|
||
Printed all double excitations greater than 0.018868
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5442 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4322 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4674 % / 1.1004 %
|
||
|
||
||T1||/||T2|| : 7.9235
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 27 | | 0.972834 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 2 2 2 | 1 3 1 1 | 16 43 | (-) 1402 | -0.025117 |
|
||
| 1 2 3 2 | 7 2 2 1 | 32 42 | (+) 1385 | -0.054372 |
|
||
| 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | 0.068851 |
|
||
| 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | -0.030340 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9776
|
||
|
||
|
||
Printed all single excitations greater than 0.198426
|
||
|
||
|
||
Printed all double excitations greater than 0.025043
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.3927 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3813 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1458 % / 0.4728 %
|
||
|
||
||T1||/||T2|| : 12.6742
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 3 2 | 28 | | 0.977214 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 3 1 4 | 1 27 | (-) 859 | -0.016307 |
|
||
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.026512 |
|
||
| 3 2 1 2 | 1 1 4 2 | 10 44 | (-) 1429 | 0.016630 |
|
||
| 4 3 2 3 | 1 1 2 1 | 17 47 | (-) 1535 | -0.016307 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9780
|
||
|
||
|
||
Printed all single excitations greater than 0.199380
|
||
|
||
|
||
Printed all double excitations greater than 0.015731
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1990
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.866
|
||
Start vector guessed from diagonal
|
||
... selected element no. 9
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8506214989 23.1465884230
|
||
2 0.8516260555 23.1739237983
|
||
3 0.9548203143 25.9819824227
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -459.361614655645838
|
||
@@ 4 2 -459.360610099056373
|
||
@@ 4 3 -459.257415840258034
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.1466 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4800 %
|
||
|
||
Double Excitation Contribution : 1.5200 %
|
||
|
||
||T1||/||T2|| : 8.0491
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | 0.701375 |
|
||
| 3 2 | 1 2 | 9 | | -0.701375 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | -0.031063 |
|
||
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | 0.031063 |
|
||
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | -0.031063 |
|
||
| 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | -0.031063 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9938
|
||
|
||
Printed all single excitations greater than 0.198474
|
||
|
||
Printed all double excitations greater than 0.024658
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.1739 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3826 %
|
||
|
||
Double Excitation Contribution : 1.6174 %
|
||
|
||
||T1||/||T2|| : 7.7991
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | 0.701111 |
|
||
| 3 2 | 1 2 | 9 | | 0.701111 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | 0.031055 |
|
||
| 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | -0.031055 |
|
||
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | -0.035182 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9931
|
||
|
||
Printed all single excitations greater than 0.198376
|
||
|
||
Printed all double excitations greater than 0.025436
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.9820 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2065 %
|
||
|
||
Double Excitation Contribution : 1.7935 %
|
||
|
||
||T1||/||T2|| : 7.3997
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 2 2 | 16 | | 0.699753 |
|
||
| 3 2 | 2 2 | 10 | | -0.699753 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 1 | 3 2 2 4 | 28 11 | 358 | -0.032765 |
|
||
| 1 2 3 1 | 8 2 2 4 | 33 11 | 363 | 0.032765 |
|
||
| 3 1 1 2 | 2 2 4 1 | 11 17 | 539 | -0.032765 |
|
||
| 3 1 1 2 | 2 7 4 2 | 11 30 | 968 | -0.032765 |
|
||
| 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | 0.031935 |
|
||
| 1 1 3 2 | 3 3 2 2 | 28 26 | 853 | 0.031935 |
|
||
| 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | -0.031935 |
|
||
| 1 1 3 2 | 7 7 1 2 | 24 30 | 981 | 0.031935 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9938
|
||
|
||
Printed all single excitations greater than 0.198198
|
||
|
||
Printed all double excitations greater than 0.026785
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3963
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no. 9
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8125030735 22.1093333053
|
||
2 0.8536598224 23.2292654107
|
||
3 0.9154889161 24.9117206372
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -459.399733080994508
|
||
@@ 4 2 -459.358576332160339
|
||
@@ 4 3 -459.296747238367857
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.1093 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6141 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0942 % / 0.2917 %
|
||
|
||
||T1||/||T2|| : 16.0660
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | 0.704124 |
|
||
| 3 2 | 1 2 | 9 | | 0.704124 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | 0.014447 |
|
||
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | -0.014447 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9960
|
||
|
||
|
||
Printed all single excitations greater than 0.199614
|
||
|
||
|
||
Printed all double excitations greater than 0.012425
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.2293 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5283 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0885 % / 0.3831 %
|
||
|
||
||T1||/||T2|| : 14.5262
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | -0.705126 |
|
||
| 3 2 | 1 2 | 9 | | 0.705126 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | -0.017782 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9974
|
||
|
||
|
||
Printed all single excitations greater than 0.199528
|
||
|
||
|
||
Printed all double excitations greater than 0.013736
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.9117 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5753 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0912 % / 0.3335 %
|
||
|
||
||T1||/||T2|| : 15.3128
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 2 2 | 16 | | 0.700304 |
|
||
| 3 2 | 2 2 | 10 | | 0.700304 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | 0.015534 |
|
||
| 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | -0.015534 |
|
||
| 1 1 3 2 | 3 3 2 2 | 28 26 | (-) 853 | -0.015501 |
|
||
| 1 1 3 2 | 7 7 1 2 | 24 30 | (+) 981 | -0.013882 |
|
||
| 1 1 3 2 | 7 7 1 2 | 24 30 | (-) 981 | -0.015501 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9910
|
||
|
||
|
||
Printed all single excitations greater than 0.199575
|
||
|
||
|
||
Printed all double excitations greater than 0.013033
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 52
|
||
Number of t2 amplitudes : 2653
|
||
Total number of amplitudes in ccsd : 2705
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -460.2122361545152103
|
||
Iter. 1: Coupled cluster CCSD energy : -460.2245631553170142
|
||
Iter. 2: Coupled cluster CCSD energy : -460.2286502760517237
|
||
Iter. 3: Coupled cluster CCSD energy : -460.2289025897067063
|
||
Iter. 4: Coupled cluster CCSD energy : -460.2289095926977325
|
||
Iter. 5: Coupled cluster CCSD energy : -460.2288939416911262
|
||
Iter. 6: Coupled cluster CCSD energy : -460.2288953265508553
|
||
Iter. 7: Coupled cluster CCSD energy : -460.2288952183624247
|
||
Iter. 8: Coupled cluster CCSD energy : -460.2288951598332574
|
||
Iter. 9: Coupled cluster CCSD energy : -460.2288951716132033
|
||
Iter. 10: Coupled cluster CCSD energy : -460.2288951817064344
|
||
Iter. 11: Coupled cluster CCSD energy : -460.2288951820058855
|
||
|
||
CCSD energy converged to within 0.10D-07 is -460.228895182006
|
||
Final 2-norm of the CC vector function: 9.76253397D-08
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -460.0517038819
|
||
|
||
Total RSTAR energy: -460.2122361545
|
||
|
||
Total CCSD energy: -460.2288951820
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 2705
|
||
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 0.3949704830 10.7476935636
|
||
2 0.6327529170 17.2180827332
|
||
3 0.7384580676 20.0944662001
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -459.833924699038562
|
||
@@ 1 2 -459.596142265052208
|
||
@@ 1 3 -459.490437114419024
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.7477 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5334 %
|
||
|
||
Double Excitation Contribution : 4.4666 %
|
||
|
||
||T1||/||T2|| : 4.6248
|
||
|
||
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 | 33 | | 0.964158 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 4 | 33 25 | 553 | 0.048125 |
|
||
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | -0.123245 |
|
||
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.049000 |
|
||
| 1 1 1 1 | 6 1 5 5 | 38 33 | 736 | 0.043885 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9754
|
||
|
||
Printed all single excitations greater than 0.195482
|
||
|
||
Printed all double excitations greater than 0.042269
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2181 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 60.3250 %
|
||
|
||
Double Excitation Contribution : 39.6750 %
|
||
|
||
||T1||/||T2|| : 1.2331
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 25 | | 0.740673 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 4 | 33 25 | 553 | -0.150878 |
|
||
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.301860 |
|
||
| 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | -0.168190 |
|
||
| 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | -0.265423 |
|
||
| 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | -0.265423 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9120
|
||
|
||
Printed all single excitations greater than 0.155338
|
||
|
||
Printed all double excitations greater than 0.125976
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.0945 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 19.4101 %
|
||
|
||
Double Excitation Contribution : 80.5899 %
|
||
|
||
||T1||/||T2|| : 0.4908
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 25 | | 0.358168 |
|
||
| 1 1 | 1 5 | 33 | | 0.139308 |
|
||
| 1 1 | 2 5 | 34 | | 0.155683 |
|
||
| 1 1 | 6 5 | 38 | | 0.111213 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.366415 |
|
||
| 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | -0.192884 |
|
||
| 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | 0.498501 |
|
||
| 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | 0.498501 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9235
|
||
|
||
Printed all single excitations greater than 0.088114
|
||
|
||
Printed all double excitations greater than 0.179544
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5358
|
||
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 0.2292623908 6.2385469997
|
||
2 0.6362459204 17.3131321929
|
||
3 0.7028284130 19.1249339788
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -459.999632791250747
|
||
@@ 1 2 -459.592649261575502
|
||
@@ 1 3 -459.526066769042643
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.2385 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4747 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0995 % / 0.4258 %
|
||
|
||
||T1||/||T2|| : 13.7615
|
||
|
||
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 | 33 | | 0.974422 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | 0.020074 |
|
||
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.021170 |
|
||
| 1 1 1 1 | 6 1 5 5 | 38 33 | (-) 736 | -0.015602 |
|
||
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | 0.018897 |
|
||
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | 0.018897 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9754
|
||
|
||
|
||
Printed all single excitations greater than 0.199474
|
||
|
||
|
||
Printed all double excitations greater than 0.014495
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3131 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3756 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1038 % / 3.5206 %
|
||
|
||
||T1||/||T2|| : 5.1566
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 25 | | 0.920585 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | -0.078857 |
|
||
| 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | -0.041330 |
|
||
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | 0.038888 |
|
||
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | 0.038888 |
|
||
| 1 2 2 1 | 1 2 2 5 | 24 14 | (-) 1668 | -0.046432 |
|
||
| 1 1 2 2 | 5 1 2 2 | 28 24 | (-) 1780 | 0.050660 |
|
||
| 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | -0.050660 |
|
||
| 1 3 3 1 | 1 2 2 5 | 26 14 | (-) 2278 | -0.046432 |
|
||
| 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | 0.050660 |
|
||
| 1 1 3 3 | 5 1 2 2 | 30 26 | (-) 2400 | -0.050660 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9343
|
||
|
||
|
||
Printed all single excitations greater than 0.196342
|
||
|
||
|
||
Printed all double excitations greater than 0.038076
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.1249 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0870 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1297 % / 0.7833 %
|
||
|
||
||T1||/||T2|| : 10.4176
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 5 | 34 | | 0.972248 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | 0.024158 |
|
||
| 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | 0.044152 |
|
||
| 1 1 1 1 | 4 1 5 5 | 36 33 | (-) 663 | 0.021016 |
|
||
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.019318 |
|
||
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.019318 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9742
|
||
|
||
|
||
Printed all single excitations greater than 0.199085
|
||
|
||
|
||
Printed all double excitations greater than 0.019111
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2310
|
||
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 0.1960549538 5.3349266754
|
||
2 0.6452265071 17.5575063877
|
||
3 0.6813693298 18.5410026214
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -460.032840228159273
|
||
@@ 2 2 -459.583668674885985
|
||
@@ 2 3 -459.547525852230024
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.3349 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.9240 %
|
||
|
||
Double Excitation Contribution : 8.0760 %
|
||
|
||
||T1||/||T2|| : 3.3738
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 24 | | 0.950247 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.215681 |
|
||
| 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | 0.063004 |
|
||
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | -0.065861 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9787
|
||
|
||
Printed all single excitations greater than 0.191754
|
||
|
||
Printed all double excitations greater than 0.056837
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5575 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 71.6209 %
|
||
|
||
Double Excitation Contribution : 28.3791 %
|
||
|
||
||T1||/||T2|| : 1.5886
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 24 | | 0.190215 |
|
||
| 1 2 | 2 2 | 25 | | 0.818515 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.419277 |
|
||
| 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | -0.109287 |
|
||
| 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | -0.230067 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9730
|
||
|
||
Printed all single excitations greater than 0.169258
|
||
|
||
Printed all double excitations greater than 0.106544
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.5410 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 20.0504 %
|
||
|
||
Double Excitation Contribution : 79.9496 %
|
||
|
||
||T1||/||T2|| : 0.5008
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 24 | | 0.160321 |
|
||
| 1 2 | 2 2 | 25 | | -0.390057 |
|
||
| 1 2 | 6 2 | 29 | | 0.129153 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.853464 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9607
|
||
|
||
Printed all single excitations greater than 0.089555
|
||
|
||
Printed all double excitations greater than 0.178829
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 4587
|
||
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 0.1775220457 4.8306205924
|
||
2 0.6162385577 16.7687041574
|
||
3 0.6460546248 17.5800406170
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -460.051373136263066
|
||
@@ 2 2 -459.612656624347210
|
||
@@ 2 3 -459.582840557171551
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.8306 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2888 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1253 % / 1.5859 %
|
||
|
||
||T1||/||T2|| : 7.5787
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 24 | | 0.979614 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.092403 |
|
||
| 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | -0.031375 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9845
|
||
|
||
|
||
Printed all single excitations greater than 0.198281
|
||
|
||
|
||
Printed all double excitations greater than 0.026163
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7687 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 45.7517 %
|
||
|
||
Double Excitation Contribution (+/-): 1.6976 % / 52.5507 %
|
||
|
||
||T1||/||T2|| : 0.9184
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 24 | | 0.313771 |
|
||
| 1 2 | 2 2 | 25 | | 0.557778 |
|
||
| 1 2 | 6 2 | 29 | | 0.159682 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.673344 |
|
||
| 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | 0.166930 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9572
|
||
|
||
|
||
Printed all single excitations greater than 0.135280
|
||
|
||
|
||
Printed all double excitations greater than 0.147307
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5800 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.3258 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1249 % / 9.5494 %
|
||
|
||
||T1||/||T2|| : 3.0556
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 25 | | 0.927238 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.283148 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9695
|
||
|
||
|
||
Printed all single excitations greater than 0.190080
|
||
|
||
|
||
Printed all double excitations greater than 0.062207
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2310
|
||
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 0.1960549538 5.3349266754
|
||
2 0.6452265071 17.5575063877
|
||
3 0.6813693298 18.5410026214
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -460.032840228159273
|
||
@@ 3 2 -459.583668674885985
|
||
@@ 3 3 -459.547525852230024
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.3349 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.9240 %
|
||
|
||
Double Excitation Contribution : 8.0760 %
|
||
|
||
||T1||/||T2|| : 3.3738
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 26 | | 0.950247 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | -0.065861 |
|
||
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.215681 |
|
||
| 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.063004 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9787
|
||
|
||
Printed all single excitations greater than 0.191754
|
||
|
||
Printed all double excitations greater than 0.056837
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5575 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 71.6209 %
|
||
|
||
Double Excitation Contribution : 28.3791 %
|
||
|
||
||T1||/||T2|| : 1.5886
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 26 | | 0.190215 |
|
||
| 1 3 | 2 2 | 27 | | 0.818515 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.419277 |
|
||
| 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | -0.109287 |
|
||
| 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | -0.230067 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9730
|
||
|
||
Printed all single excitations greater than 0.169258
|
||
|
||
Printed all double excitations greater than 0.106544
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.5410 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 20.0504 %
|
||
|
||
Double Excitation Contribution : 79.9496 %
|
||
|
||
||T1||/||T2|| : 0.5008
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 26 | | 0.160321 |
|
||
| 1 3 | 2 2 | 27 | | -0.390057 |
|
||
| 1 3 | 6 2 | 31 | | 0.129153 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.853464 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9607
|
||
|
||
Printed all single excitations greater than 0.089555
|
||
|
||
Printed all double excitations greater than 0.178829
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 4587
|
||
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 0.1775220457 4.8306205924
|
||
2 0.6162385577 16.7687041574
|
||
3 0.6460546248 17.5800406170
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -460.051373136263066
|
||
@@ 3 2 -459.612656624347210
|
||
@@ 3 3 -459.582840557171551
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.8306 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2888 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1253 % / 1.5859 %
|
||
|
||
||T1||/||T2|| : 7.5787
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 26 | | 0.979614 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.092403 |
|
||
| 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.031375 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9845
|
||
|
||
|
||
Printed all single excitations greater than 0.198281
|
||
|
||
|
||
Printed all double excitations greater than 0.026163
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7687 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 45.7517 %
|
||
|
||
Double Excitation Contribution (+/-): 1.6976 % / 52.5507 %
|
||
|
||
||T1||/||T2|| : 0.9184
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 26 | | 0.313771 |
|
||
| 1 3 | 2 2 | 27 | | 0.557778 |
|
||
| 1 3 | 6 2 | 31 | | 0.159682 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.673344 |
|
||
| 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | 0.166930 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9572
|
||
|
||
|
||
Printed all single excitations greater than 0.135280
|
||
|
||
|
||
Printed all double excitations greater than 0.147307
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5800 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.3258 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1249 % / 9.5494 %
|
||
|
||
||T1||/||T2|| : 3.0556
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 27 | | 0.927238 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.283148 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9695
|
||
|
||
|
||
Printed all single excitations greater than 0.190080
|
||
|
||
|
||
Printed all double excitations greater than 0.062207
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1990
|
||
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 0.6819599396 18.5570739336
|
||
2 0.8425035371 22.9256874456
|
||
3 0.8459613017 23.0197780070
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -459.546935242356142
|
||
@@ 4 2 -459.386391644931962
|
||
@@ 4 3 -459.382933880318603
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.5571 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.6206 %
|
||
|
||
Double Excitation Contribution : 99.3794 %
|
||
|
||
||T1||/||T2|| : 0.0790
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | -0.045206 |
|
||
| 2 3 | 2 2 | 16 | | -0.032460 |
|
||
| 3 2 | 1 2 | 9 | | -0.045206 |
|
||
| 3 2 | 2 2 | 10 | | -0.032460 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.947769 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9510
|
||
|
||
Printed all single excitations greater than 0.015755
|
||
|
||
Printed all double excitations greater than 0.199378
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.9257 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8053 %
|
||
|
||
Double Excitation Contribution : 3.1947 %
|
||
|
||
||T1||/||T2|| : 5.5047
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | 0.695638 |
|
||
| 3 2 | 1 2 | 9 | | -0.695638 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | -0.039176 |
|
||
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | 0.039176 |
|
||
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | -0.039176 |
|
||
| 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | -0.039176 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9869
|
||
|
||
Printed all single excitations greater than 0.196779
|
||
|
||
Printed all double excitations greater than 0.035747
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.0198 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8102 %
|
||
|
||
Double Excitation Contribution : 3.1898 %
|
||
|
||
||T1||/||T2|| : 5.5091
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | 0.695367 |
|
||
| 3 2 | 1 2 | 9 | | 0.695367 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | 0.037511 |
|
||
| 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | -0.037511 |
|
||
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.049840 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9861
|
||
|
||
Printed all single excitations greater than 0.196784
|
||
|
||
Printed all double excitations greater than 0.035720
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3963
|
||
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 0.6266168991 17.0511131950
|
||
2 0.8072702165 21.9669400218
|
||
3 0.8452873759 23.0014395528
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -459.602278282865427
|
||
@@ 4 2 -459.421624965528849
|
||
@@ 4 3 -459.383607806129589
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0511 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.5800 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2892 % / 98.1308 %
|
||
|
||
||T1||/||T2|| : 0.1267
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | 0.071307 |
|
||
| 2 3 | 2 2 | 16 | | 0.052978 |
|
||
| 3 2 | 1 2 | 9 | | -0.071307 |
|
||
| 3 2 | 2 2 | 10 | | -0.052978 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.941558 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9499
|
||
|
||
|
||
Printed all single excitations greater than 0.025139
|
||
|
||
|
||
Printed all double excitations greater than 0.198414
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.9669 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2887 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1003 % / 0.6109 %
|
||
|
||
||T1||/||T2|| : 11.8150
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | 0.703317 |
|
||
| 3 2 | 1 2 | 9 | | 0.703317 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | 0.018795 |
|
||
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | -0.018795 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9950
|
||
|
||
|
||
Printed all single excitations greater than 0.199287
|
||
|
||
|
||
Printed all double excitations greater than 0.016867
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.0014 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0452 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1301 % / 0.8247 %
|
||
|
||
||T1||/||T2|| : 10.1852
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | -0.703428 |
|
||
| 3 2 | 1 2 | 9 | | 0.703428 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.020296 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9950
|
||
|
||
|
||
Printed all single excitations greater than 0.199043
|
||
|
||
|
||
Printed all double excitations greater than 0.019542
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 52
|
||
Number of t2 amplitudes : 2653
|
||
Total number of amplitudes in ccsd : 2705
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -460.2288951820058855
|
||
Iter. 1: Coupled cluster CC3 energy : -460.2317530854573988
|
||
Iter. 2: Coupled cluster CC3 energy : -460.2320104552166526
|
||
Iter. 3: Coupled cluster CC3 energy : -460.2321468787012009
|
||
Iter. 4: Coupled cluster CC3 energy : -460.2321547255472183
|
||
Iter. 5: Coupled cluster CC3 energy : -460.2321520298822861
|
||
Iter. 6: Coupled cluster CC3 energy : -460.2321512339224796
|
||
Iter. 7: Coupled cluster CC3 energy : -460.2321510486390821
|
||
Iter. 8: Coupled cluster CC3 energy : -460.2321510528902877
|
||
|
||
CC3 energy converged to within 0.10D-07 is -460.232151052890
|
||
Final 2-norm of the CC vector function: 1.00552301D-06
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -460.0517038819
|
||
|
||
Total RSTAR energy: -460.2288951820
|
||
|
||
Total CC3 energy: -460.2321510529
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 2705
|
||
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= 0.738458
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3908970060 10.6368486180
|
||
2 0.5874314045 15.9848216438
|
||
3 0.6869803219 18.6936854830
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -459.841254046847098
|
||
@@ 1 2 -459.644719648430282
|
||
@@ 1 3 -459.545170731022552
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6368 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8149 %
|
||
|
||
Double Excitation Contribution : 5.1851 %
|
||
|
||
||T1||/||T2|| : 4.2762
|
||
|
||
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 | 33 | | 0.960742 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 4 | 33 25 | 553 | 0.055552 |
|
||
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | -0.140960 |
|
||
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.051599 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9740
|
||
|
||
Printed all single excitations greater than 0.194746
|
||
|
||
Printed all double excitations greater than 0.045541
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9848 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 35.3130 %
|
||
|
||
Double Excitation Contribution : 64.6870 %
|
||
|
||
||T1||/||T2|| : 0.7389
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 25 | | 0.557035 |
|
||
| 1 1 | 1 5 | 33 | | 0.122787 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.336540 |
|
||
| 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | -0.433443 |
|
||
| 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | -0.433443 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9024
|
||
|
||
Printed all single excitations greater than 0.118850
|
||
|
||
Printed all double excitations greater than 0.160856
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.6937 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 34.5705 %
|
||
|
||
Double Excitation Contribution : 65.4295 %
|
||
|
||
||T1||/||T2|| : 0.7269
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 25 | | 0.521323 |
|
||
| 1 1 | 1 5 | 33 | | 0.186917 |
|
||
| 1 1 | 6 5 | 38 | | 0.119177 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.437306 |
|
||
| 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | -0.219261 |
|
||
| 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | 0.388469 |
|
||
| 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | 0.388469 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9285
|
||
|
||
Printed all single excitations greater than 0.117593
|
||
|
||
Printed all double excitations greater than 0.161777
|
||
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= 0.686980
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.391026 10.640348
|
||
2 0.588799 16.022026
|
||
3 0.688057 18.722978
|
||
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= 0.688057
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.391023 10.640286
|
||
2 0.588776 16.021417
|
||
3 0.688038 18.722470
|
||
|
||
Converged root to diff. 0.000019 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -459.544112937023385
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6403 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8306 %
|
||
|
||
Double Excitation Contribution : 5.1694 %
|
||
|
||
||T1||/||T2|| : 4.2831
|
||
|
||
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 | 33 | | 0.960819 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 4 | 33 25 | 553 | 0.055361 |
|
||
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | -0.140594 |
|
||
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.051565 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9740
|
||
|
||
Printed all single excitations greater than 0.194762
|
||
|
||
Printed all double excitations greater than 0.045472
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0214 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 35.9139 %
|
||
|
||
Double Excitation Contribution : 64.0861 %
|
||
|
||
||T1||/||T2|| : 0.7486
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 25 | | 0.561982 |
|
||
| 1 1 | 1 5 | 33 | | 0.123141 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.336758 |
|
||
| 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | -0.429451 |
|
||
| 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | -0.429451 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9018
|
||
|
||
Printed all single excitations greater than 0.119856
|
||
|
||
Printed all double excitations greater than 0.160108
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.7225 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 34.2790 %
|
||
|
||
Double Excitation Contribution : 65.7210 %
|
||
|
||
||T1||/||T2|| : 0.7222
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 25 | | 0.519075 |
|
||
| 1 1 | 1 5 | 33 | | 0.185651 |
|
||
| 1 1 | 6 5 | 38 | | 0.118830 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.434810 |
|
||
| 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | -0.218473 |
|
||
| 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | 0.391621 |
|
||
| 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | 0.391621 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9282
|
||
|
||
Printed all single excitations greater than 0.117096
|
||
|
||
Printed all double excitations greater than 0.162137
|
||
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= 0.588776
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.391256 10.646605
|
||
2 0.591192 16.087151
|
||
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= 0.591192
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.391251 10.646478
|
||
2 0.591153 16.086087
|
||
|
||
Converged root to diff. 0.000039 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -459.640998211060037
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6465 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8584 %
|
||
|
||
Double Excitation Contribution : 5.1416 %
|
||
|
||
||T1||/||T2|| : 4.2952
|
||
|
||
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 | 33 | | 0.960952 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 4 | 33 25 | 553 | 0.055002 |
|
||
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | -0.139958 |
|
||
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.051501 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9740
|
||
|
||
Printed all single excitations greater than 0.194791
|
||
|
||
Printed all double excitations greater than 0.045350
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0861 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 37.0066 %
|
||
|
||
Double Excitation Contribution : 62.9934 %
|
||
|
||
||T1||/||T2|| : 0.7665
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 25 | | 0.570881 |
|
||
| 1 1 | 1 5 | 33 | | 0.123739 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.337118 |
|
||
| 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | -0.422168 |
|
||
| 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | -0.422168 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9007
|
||
|
||
Printed all single excitations greater than 0.121666
|
||
|
||
Printed all double excitations greater than 0.158737
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.391251
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.391675 10.658007
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.391675
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.391674 10.657988
|
||
|
||
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 -459.840477181124243
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6580 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9093 %
|
||
|
||
Double Excitation Contribution : 5.0907 %
|
||
|
||
||T1||/||T2|| : 4.3178
|
||
|
||
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 | 33 | | 0.961199 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 4 | 33 25 | 553 | 0.054438 |
|
||
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | -0.138724 |
|
||
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.051372 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9740
|
||
|
||
Printed all single excitations greater than 0.194843
|
||
|
||
Printed all double excitations greater than 0.045125
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5358
|
||
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= 0.702828
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2294873186 6.2446675985
|
||
2 0.6316598535 17.1883389645
|
||
3 0.7016019140 19.0915592451
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -460.002663734263251
|
||
@@ 1 2 -459.600491199355986
|
||
@@ 1 3 -459.530549138862341
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.2447 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4349 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1037 % / 0.4614 %
|
||
|
||
||T1||/||T2|| : 13.2651
|
||
|
||
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 | 33 | | 0.974491 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | 0.022231 |
|
||
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.022453 |
|
||
| 1 1 1 1 | 6 1 5 5 | 38 33 | (-) 736 | -0.016039 |
|
||
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | 0.019526 |
|
||
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | 0.019526 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9755
|
||
|
||
|
||
Printed all single excitations greater than 0.199434
|
||
|
||
|
||
Printed all double excitations greater than 0.015035
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1883 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5990 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1230 % / 4.2780 %
|
||
|
||
||T1||/||T2|| : 4.6607
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 25 | | 0.917810 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | -0.092316 |
|
||
| 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | -0.046397 |
|
||
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | 0.042278 |
|
||
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | 0.042278 |
|
||
| 1 2 2 1 | 1 2 2 5 | 24 14 | (-) 1668 | -0.048335 |
|
||
| 1 1 2 2 | 5 1 2 2 | 28 24 | (-) 1780 | 0.055857 |
|
||
| 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | -0.055857 |
|
||
| 1 3 3 1 | 1 2 2 5 | 26 14 | (-) 2278 | -0.048335 |
|
||
| 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | 0.055857 |
|
||
| 1 1 3 3 | 5 1 2 2 | 30 26 | (-) 2400 | -0.055857 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9348
|
||
|
||
|
||
Printed all single excitations greater than 0.195549
|
||
|
||
|
||
Printed all double excitations greater than 0.041957
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0916 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9573 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1454 % / 0.8973 %
|
||
|
||
||T1||/||T2|| : 9.7421
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 5 | 34 | | 0.971145 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | 0.026820 |
|
||
| 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | 0.049846 |
|
||
| 1 1 1 1 | 4 1 5 5 | 36 33 | (-) 663 | 0.021784 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9730
|
||
|
||
|
||
Printed all single excitations greater than 0.198955
|
||
|
||
|
||
Printed all double excitations greater than 0.020422
|
||
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= 0.701602
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.229488 6.244675
|
||
2 0.631659 17.188323
|
||
3 0.701602 19.091572
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -459.530548659289877
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.2447 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4349 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1037 % / 0.4614 %
|
||
|
||
||T1||/||T2|| : 13.2651
|
||
|
||
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 | 33 | | 0.974491 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | 0.022231 |
|
||
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.022453 |
|
||
| 1 1 1 1 | 6 1 5 5 | 38 33 | (-) 736 | -0.016039 |
|
||
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | 0.019526 |
|
||
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | 0.019526 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9755
|
||
|
||
|
||
Printed all single excitations greater than 0.199434
|
||
|
||
|
||
Printed all double excitations greater than 0.015035
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1883 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5990 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1230 % / 4.2780 %
|
||
|
||
||T1||/||T2|| : 4.6607
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 25 | | 0.917811 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | -0.092316 |
|
||
| 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | -0.046397 |
|
||
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | 0.042278 |
|
||
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | 0.042278 |
|
||
| 1 2 2 1 | 1 2 2 5 | 24 14 | (-) 1668 | -0.048335 |
|
||
| 1 1 2 2 | 5 1 2 2 | 28 24 | (-) 1780 | 0.055857 |
|
||
| 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | -0.055857 |
|
||
| 1 3 3 1 | 1 2 2 5 | 26 14 | (-) 2278 | -0.048335 |
|
||
| 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | 0.055857 |
|
||
| 1 1 3 3 | 5 1 2 2 | 30 26 | (-) 2400 | -0.055857 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9348
|
||
|
||
|
||
Printed all single excitations greater than 0.195549
|
||
|
||
|
||
Printed all double excitations greater than 0.041957
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0916 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9574 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1454 % / 0.8973 %
|
||
|
||
||T1||/||T2|| : 9.7422
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 5 | 34 | | 0.971146 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | 0.026821 |
|
||
| 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | 0.049845 |
|
||
| 1 1 1 1 | 4 1 5 5 | 36 33 | (-) 663 | 0.021785 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9730
|
||
|
||
|
||
Printed all single excitations greater than 0.198955
|
||
|
||
|
||
Printed all double excitations greater than 0.020422
|
||
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= 0.631659
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.229525 6.245702
|
||
2 0.631843 17.193335
|
||
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= 0.631843
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.229525 6.245701
|
||
2 0.631844 17.193337
|
||
|
||
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 -459.600307530330610
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.2457 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4359 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1036 % / 0.4605 %
|
||
|
||
||T1||/||T2|| : 13.2772
|
||
|
||
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 | 33 | | 0.974490 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | 0.022168 |
|
||
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.022422 |
|
||
| 1 1 1 1 | 6 1 5 5 | 38 33 | (-) 736 | -0.016028 |
|
||
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | 0.019511 |
|
||
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | 0.019511 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9755
|
||
|
||
|
||
Printed all single excitations greater than 0.199435
|
||
|
||
|
||
Printed all double excitations greater than 0.015021
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1933 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6243 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1224 % / 4.2533 %
|
||
|
||
||T1||/||T2|| : 4.6748
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 25 | | 0.917884 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | -0.091829 |
|
||
| 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | -0.046242 |
|
||
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | 0.042187 |
|
||
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | 0.042187 |
|
||
| 1 2 2 1 | 1 2 2 5 | 24 14 | (-) 1668 | -0.048288 |
|
||
| 1 1 2 2 | 5 1 2 2 | 28 24 | (-) 1780 | 0.055718 |
|
||
| 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | -0.055718 |
|
||
| 1 3 3 1 | 1 2 2 5 | 26 14 | (-) 2278 | -0.048288 |
|
||
| 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | 0.055718 |
|
||
| 1 1 3 3 | 5 1 2 2 | 30 26 | (-) 2400 | -0.055718 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9347
|
||
|
||
|
||
Printed all single excitations greater than 0.195575
|
||
|
||
|
||
Printed all double excitations greater than 0.041836
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.229525
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.229722 6.251041
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.229722
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.229721 6.251040
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -460.002429559122049
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.2510 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4412 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1030 % / 0.4558 %
|
||
|
||
||T1||/||T2|| : 13.3397
|
||
|
||
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 | 33 | | 0.974479 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | 0.021853 |
|
||
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.022264 |
|
||
| 1 1 1 1 | 6 1 5 5 | 38 33 | (-) 736 | -0.015973 |
|
||
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | 0.019439 |
|
||
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | 0.019439 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9755
|
||
|
||
|
||
Printed all single excitations greater than 0.199440
|
||
|
||
|
||
Printed all double excitations greater than 0.014951
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2310
|
||
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= 0.681369
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1907330738 5.1901109514
|
||
2 0.6129451472 16.6790859000
|
||
3 0.6520642454 17.7435707113
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -460.041417979139965
|
||
@@ 2 2 -459.619205905695026
|
||
@@ 2 3 -459.580086807483326
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.1901 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.0039 %
|
||
|
||
Double Excitation Contribution : 9.9961 %
|
||
|
||
||T1||/||T2|| : 3.0006
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 24 | | 0.939760 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.250199 |
|
||
| 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | 0.068577 |
|
||
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | -0.069911 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9774
|
||
|
||
Printed all single excitations greater than 0.189741
|
||
|
||
Printed all double excitations greater than 0.063233
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6791 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 15.9381 %
|
||
|
||
Double Excitation Contribution : 84.0619 %
|
||
|
||
||T1||/||T2|| : 0.4354
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 24 | | 0.259283 |
|
||
| 1 2 | 2 2 | 25 | | 0.280664 |
|
||
| 1 2 | 6 2 | 29 | | 0.094598 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.858302 |
|
||
| 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | -0.207051 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9667
|
||
|
||
Printed all single excitations greater than 0.079845
|
||
|
||
Printed all double excitations greater than 0.183371
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7436 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 80.0690 %
|
||
|
||
Double Excitation Contribution : 19.9310 %
|
||
|
||
||T1||/||T2|| : 2.0043
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 25 | | -0.888003 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.357414 |
|
||
| 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | 0.148197 |
|
||
| 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | -0.104340 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9742
|
||
|
||
Printed all single excitations greater than 0.178963
|
||
|
||
Printed all double excitations greater than 0.089288
|
||
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= 0.652064
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.190806 5.192091
|
||
2 0.613538 16.695226
|
||
3 0.652207 17.747464
|
||
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= 0.652207
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.190806 5.192082
|
||
2 0.613535 16.695149
|
||
3 0.652207 17.747450
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -459.579944248874142
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.1921 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.0305 %
|
||
|
||
Double Excitation Contribution : 9.9695 %
|
||
|
||
||T1||/||T2|| : 3.0051
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 24 | | 0.939907 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.249728 |
|
||
| 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | 0.068520 |
|
||
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | -0.069878 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9774
|
||
|
||
Printed all single excitations greater than 0.189769
|
||
|
||
Printed all double excitations greater than 0.063149
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6951 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 16.2032 %
|
||
|
||
Double Excitation Contribution : 83.7968 %
|
||
|
||
||T1||/||T2|| : 0.4397
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 24 | | 0.259118 |
|
||
| 1 2 | 2 2 | 25 | | 0.285511 |
|
||
| 1 2 | 6 2 | 29 | | 0.094422 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.856468 |
|
||
| 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | -0.207866 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9666
|
||
|
||
Printed all single excitations greater than 0.080506
|
||
|
||
Printed all double excitations greater than 0.183081
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7474 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 79.7183 %
|
||
|
||
Double Excitation Contribution : 20.2817 %
|
||
|
||
||T1||/||T2|| : 1.9826
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 25 | | -0.886006 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.363137 |
|
||
| 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | 0.146111 |
|
||
| 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | -0.104352 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9742
|
||
|
||
Printed all single excitations greater than 0.178570
|
||
|
||
Printed all double excitations greater than 0.090071
|
||
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= 0.613535
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.190900 5.194652
|
||
2 0.614294 16.715780
|
||
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= 0.614294
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.190898 5.194607
|
||
2 0.614279 16.715384
|
||
|
||
Converged root to diff. 0.000015 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -459.617871973574722
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.1946 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.0644 %
|
||
|
||
Double Excitation Contribution : 9.9356 %
|
||
|
||
||T1||/||T2|| : 3.0108
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 24 | | 0.940094 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.249138 |
|
||
| 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | 0.068444 |
|
||
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | -0.069827 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9774
|
||
|
||
Printed all single excitations greater than 0.189805
|
||
|
||
Printed all double excitations greater than 0.063042
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7154 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 16.5583 %
|
||
|
||
Double Excitation Contribution : 83.4417 %
|
||
|
||
||T1||/||T2|| : 0.4455
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 24 | | 0.258908 |
|
||
| 1 2 | 2 2 | 25 | | 0.291857 |
|
||
| 1 2 | 6 2 | 29 | | 0.094183 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.854021 |
|
||
| 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | -0.208921 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9665
|
||
|
||
Printed all single excitations greater than 0.081384
|
||
|
||
Printed all double excitations greater than 0.182693
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.190898
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.191804 5.219259
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.191804
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.191803 5.219215
|
||
|
||
Converged root to diff. 0.000002 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -460.040348438139802
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.2192 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.3685 %
|
||
|
||
Double Excitation Contribution : 9.6315 %
|
||
|
||
||T1||/||T2|| : 3.0631
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 24 | | 0.941768 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.243779 |
|
||
| 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | 0.067727 |
|
||
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | -0.069327 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9776
|
||
|
||
Printed all single excitations greater than 0.190125
|
||
|
||
Printed all double excitations greater than 0.062069
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 4587
|
||
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= 0.646055
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1738665825 4.7311503776
|
||
2 0.5639909297 15.3469738777
|
||
3 0.6379126945 17.3584874237
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -460.058284470394824
|
||
@@ 2 2 -459.668160123236532
|
||
@@ 2 3 -459.594238358344228
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7312 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8923 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1356 % / 1.9721 %
|
||
|
||
||T1||/||T2|| : 6.8151
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 24 | | 0.977157 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.108316 |
|
||
| 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | -0.034248 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9837
|
||
|
||
|
||
Printed all single excitations greater than 0.197881
|
||
|
||
|
||
Printed all double excitations greater than 0.029036
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3470 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 22.5614 %
|
||
|
||
Double Excitation Contribution (+/-): 1.7497 % / 75.6889 %
|
||
|
||
||T1||/||T2|| : 0.5398
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 24 | | 0.365815 |
|
||
| 1 2 | 2 2 | 25 | | 0.190542 |
|
||
| 1 2 | 3 2 | 26 | | -0.113182 |
|
||
| 1 2 | 6 2 | 29 | | 0.197366 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.827445 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9521
|
||
|
||
|
||
Printed all single excitations greater than 0.094998
|
||
|
||
|
||
Printed all double excitations greater than 0.175998
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3585 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7560 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3797 % / 2.8644 %
|
||
|
||
||T1||/||T2|| : 5.4613
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 25 | | 0.965517 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.093850 |
|
||
| 1 1 2 1 | 4 7 2 5 | 27 39 | (+) 1281 | -0.049098 |
|
||
| 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | 0.098486 |
|
||
| 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | -0.045440 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9773
|
||
|
||
|
||
Printed all single excitations greater than 0.196729
|
||
|
||
|
||
Printed all double excitations greater than 0.036022
|
||
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= 0.637913
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.173877 4.731426
|
||
2 0.564177 15.352048
|
||
3 0.637926 17.358853
|
||
|
||
Converged root to diff. -0.000013 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -459.594224926816594
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7314 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8937 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1355 % / 1.9707 %
|
||
|
||
||T1||/||T2|| : 6.8174
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 24 | | 0.977166 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.108253 |
|
||
| 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | -0.034244 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9837
|
||
|
||
|
||
Printed all single excitations greater than 0.197883
|
||
|
||
|
||
Printed all double excitations greater than 0.029026
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3520 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 22.5777 %
|
||
|
||
Double Excitation Contribution (+/-): 1.7506 % / 75.6716 %
|
||
|
||
||T1||/||T2|| : 0.5400
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 24 | | 0.365714 |
|
||
| 1 2 | 2 2 | 25 | | 0.191135 |
|
||
| 1 2 | 3 2 | 26 | | -0.113204 |
|
||
| 1 2 | 6 2 | 29 | | 0.197377 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.827310 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9521
|
||
|
||
|
||
Printed all single excitations greater than 0.095032
|
||
|
||
|
||
Printed all double excitations greater than 0.175980
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3589 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7546 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3786 % / 2.8668 %
|
||
|
||
||T1||/||T2|| : 5.4601
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 25 | | 0.965519 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.094111 |
|
||
| 1 1 2 1 | 4 7 2 5 | 27 39 | (+) 1281 | -0.049011 |
|
||
| 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | 0.098371 |
|
||
| 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | -0.045438 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9774
|
||
|
||
|
||
Printed all single excitations greater than 0.196728
|
||
|
||
|
||
Printed all double excitations greater than 0.036030
|
||
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= 0.564177
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.174012 4.735108
|
||
2 0.565803 15.396277
|
||
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= 0.565803
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.174010 4.735066
|
||
2 0.565771 15.395409
|
||
|
||
Converged root to diff. 0.000032 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -459.666380167440025
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7351 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9077 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1352 % / 1.9572 %
|
||
|
||
||T1||/||T2|| : 6.8406
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 24 | | 0.977255 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.107710 |
|
||
| 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | -0.034168 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9838
|
||
|
||
|
||
Printed all single excitations greater than 0.197897
|
||
|
||
|
||
Printed all double excitations greater than 0.028930
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3954 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 22.7422 %
|
||
|
||
Double Excitation Contribution (+/-): 1.7582 % / 75.4996 %
|
||
|
||
||T1||/||T2|| : 0.5426
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 24 | | 0.364931 |
|
||
| 1 2 | 2 2 | 25 | | 0.196585 |
|
||
| 1 2 | 3 2 | 26 | | -0.113205 |
|
||
| 1 2 | 6 2 | 29 | | 0.197561 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.825949 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9518
|
||
|
||
|
||
Printed all single excitations greater than 0.095378
|
||
|
||
|
||
Printed all double excitations greater than 0.175793
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.174010
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.174626 4.751806
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.174626
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.174625 4.751801
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -460.057525575973784
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7518 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9674 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1335 % / 1.8990 %
|
||
|
||
||T1||/||T2|| : 6.9425
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 24 | | 0.977629 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.105365 |
|
||
| 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | -0.033827 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9839
|
||
|
||
|
||
Printed all single excitations greater than 0.197957
|
||
|
||
|
||
Printed all double excitations greater than 0.028514
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2310
|
||
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= 0.681369
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1907330738 5.1901109514
|
||
2 0.6129451472 16.6790859000
|
||
3 0.6520642454 17.7435707113
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -460.041417979139965
|
||
@@ 3 2 -459.619205905695026
|
||
@@ 3 3 -459.580086807483326
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.1901 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.0039 %
|
||
|
||
Double Excitation Contribution : 9.9961 %
|
||
|
||
||T1||/||T2|| : 3.0006
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 26 | | 0.939760 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | -0.069911 |
|
||
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.250199 |
|
||
| 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.068577 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9774
|
||
|
||
Printed all single excitations greater than 0.189741
|
||
|
||
Printed all double excitations greater than 0.063233
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6791 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 15.9381 %
|
||
|
||
Double Excitation Contribution : 84.0619 %
|
||
|
||
||T1||/||T2|| : 0.4354
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 26 | | 0.259283 |
|
||
| 1 3 | 2 2 | 27 | | 0.280664 |
|
||
| 1 3 | 6 2 | 31 | | 0.094598 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.858302 |
|
||
| 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | -0.207051 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9667
|
||
|
||
Printed all single excitations greater than 0.079845
|
||
|
||
Printed all double excitations greater than 0.183371
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7436 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 80.0690 %
|
||
|
||
Double Excitation Contribution : 19.9310 %
|
||
|
||
||T1||/||T2|| : 2.0043
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 27 | | -0.888003 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.357414 |
|
||
| 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | 0.148197 |
|
||
| 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | -0.104340 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9742
|
||
|
||
Printed all single excitations greater than 0.178963
|
||
|
||
Printed all double excitations greater than 0.089288
|
||
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= 0.652064
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.190806 5.192091
|
||
2 0.613538 16.695226
|
||
3 0.652207 17.747464
|
||
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= 0.652207
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.190806 5.192082
|
||
2 0.613535 16.695149
|
||
3 0.652207 17.747450
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -459.579944248874142
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.1921 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.0305 %
|
||
|
||
Double Excitation Contribution : 9.9695 %
|
||
|
||
||T1||/||T2|| : 3.0051
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 26 | | 0.939907 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | -0.069878 |
|
||
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.249728 |
|
||
| 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.068520 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9774
|
||
|
||
Printed all single excitations greater than 0.189769
|
||
|
||
Printed all double excitations greater than 0.063149
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6951 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 16.2032 %
|
||
|
||
Double Excitation Contribution : 83.7968 %
|
||
|
||
||T1||/||T2|| : 0.4397
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 26 | | 0.259118 |
|
||
| 1 3 | 2 2 | 27 | | 0.285511 |
|
||
| 1 3 | 6 2 | 31 | | 0.094422 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.856468 |
|
||
| 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | -0.207866 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9666
|
||
|
||
Printed all single excitations greater than 0.080506
|
||
|
||
Printed all double excitations greater than 0.183081
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7474 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 79.7183 %
|
||
|
||
Double Excitation Contribution : 20.2817 %
|
||
|
||
||T1||/||T2|| : 1.9826
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 27 | | -0.886006 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.363137 |
|
||
| 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | 0.146111 |
|
||
| 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | -0.104352 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9742
|
||
|
||
Printed all single excitations greater than 0.178570
|
||
|
||
Printed all double excitations greater than 0.090071
|
||
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= 0.613535
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.190900 5.194652
|
||
2 0.614294 16.715780
|
||
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= 0.614294
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.190898 5.194607
|
||
2 0.614279 16.715384
|
||
|
||
Converged root to diff. 0.000015 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -459.617871973574722
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.1946 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.0644 %
|
||
|
||
Double Excitation Contribution : 9.9356 %
|
||
|
||
||T1||/||T2|| : 3.0108
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 26 | | 0.940094 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | -0.069827 |
|
||
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.249138 |
|
||
| 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.068444 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9774
|
||
|
||
Printed all single excitations greater than 0.189805
|
||
|
||
Printed all double excitations greater than 0.063042
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7154 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 16.5583 %
|
||
|
||
Double Excitation Contribution : 83.4417 %
|
||
|
||
||T1||/||T2|| : 0.4455
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 26 | | 0.258908 |
|
||
| 1 3 | 2 2 | 27 | | 0.291857 |
|
||
| 1 3 | 6 2 | 31 | | 0.094183 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.854021 |
|
||
| 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | -0.208921 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9665
|
||
|
||
Printed all single excitations greater than 0.081384
|
||
|
||
Printed all double excitations greater than 0.182693
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.190898
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.191804 5.219259
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.191804
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.191803 5.219215
|
||
|
||
Converged root to diff. 0.000002 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -460.040348438139802
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.2192 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.3685 %
|
||
|
||
Double Excitation Contribution : 9.6315 %
|
||
|
||
||T1||/||T2|| : 3.0631
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 26 | | 0.941768 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | -0.069327 |
|
||
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.243779 |
|
||
| 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.067727 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9776
|
||
|
||
Printed all single excitations greater than 0.190125
|
||
|
||
Printed all double excitations greater than 0.062069
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 4587
|
||
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= 0.646055
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1738665825 4.7311503776
|
||
2 0.5639909297 15.3469738777
|
||
3 0.6379126945 17.3584874237
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -460.058284470394824
|
||
@@ 3 2 -459.668160123236476
|
||
@@ 3 3 -459.594238358344171
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7312 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8923 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1356 % / 1.9721 %
|
||
|
||
||T1||/||T2|| : 6.8151
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 26 | | 0.977157 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.108316 |
|
||
| 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.034248 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9837
|
||
|
||
|
||
Printed all single excitations greater than 0.197881
|
||
|
||
|
||
Printed all double excitations greater than 0.029036
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3470 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 22.5614 %
|
||
|
||
Double Excitation Contribution (+/-): 1.7497 % / 75.6889 %
|
||
|
||
||T1||/||T2|| : 0.5398
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 26 | | 0.365815 |
|
||
| 1 3 | 2 2 | 27 | | 0.190542 |
|
||
| 1 3 | 3 2 | 28 | | -0.113182 |
|
||
| 1 3 | 6 2 | 31 | | 0.197366 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.827445 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9521
|
||
|
||
|
||
Printed all single excitations greater than 0.094998
|
||
|
||
|
||
Printed all double excitations greater than 0.175998
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3585 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7560 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3797 % / 2.8644 %
|
||
|
||
||T1||/||T2|| : 5.4613
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 27 | | 0.965517 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.093850 |
|
||
| 1 2 3 2 | 7 2 2 1 | 32 42 | (+) 1385 | -0.049098 |
|
||
| 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | 0.098486 |
|
||
| 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | -0.045440 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9773
|
||
|
||
|
||
Printed all single excitations greater than 0.196729
|
||
|
||
|
||
Printed all double excitations greater than 0.036022
|
||
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= 0.637913
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.173877 4.731426
|
||
2 0.564177 15.352048
|
||
3 0.637926 17.358853
|
||
|
||
Converged root to diff. -0.000013 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -459.594224926816594
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7314 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8937 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1355 % / 1.9707 %
|
||
|
||
||T1||/||T2|| : 6.8174
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 26 | | 0.977166 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.108253 |
|
||
| 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.034244 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9837
|
||
|
||
|
||
Printed all single excitations greater than 0.197883
|
||
|
||
|
||
Printed all double excitations greater than 0.029026
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3520 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 22.5777 %
|
||
|
||
Double Excitation Contribution (+/-): 1.7506 % / 75.6716 %
|
||
|
||
||T1||/||T2|| : 0.5400
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 26 | | 0.365714 |
|
||
| 1 3 | 2 2 | 27 | | 0.191135 |
|
||
| 1 3 | 3 2 | 28 | | -0.113204 |
|
||
| 1 3 | 6 2 | 31 | | 0.197377 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.827310 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9521
|
||
|
||
|
||
Printed all single excitations greater than 0.095032
|
||
|
||
|
||
Printed all double excitations greater than 0.175980
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3589 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7546 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3786 % / 2.8668 %
|
||
|
||
||T1||/||T2|| : 5.4601
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 27 | | 0.965519 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.094111 |
|
||
| 1 2 3 2 | 7 2 2 1 | 32 42 | (+) 1385 | -0.049011 |
|
||
| 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | 0.098371 |
|
||
| 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | -0.045438 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9774
|
||
|
||
|
||
Printed all single excitations greater than 0.196728
|
||
|
||
|
||
Printed all double excitations greater than 0.036030
|
||
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= 0.564177
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.174012 4.735108
|
||
2 0.565803 15.396277
|
||
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= 0.565803
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.174010 4.735066
|
||
2 0.565771 15.395409
|
||
|
||
Converged root to diff. 0.000032 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -459.666380167440025
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7351 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9077 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1352 % / 1.9572 %
|
||
|
||
||T1||/||T2|| : 6.8406
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 26 | | 0.977255 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.107710 |
|
||
| 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.034168 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9838
|
||
|
||
|
||
Printed all single excitations greater than 0.197897
|
||
|
||
|
||
Printed all double excitations greater than 0.028930
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3954 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 22.7422 %
|
||
|
||
Double Excitation Contribution (+/-): 1.7582 % / 75.4996 %
|
||
|
||
||T1||/||T2|| : 0.5426
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 26 | | 0.364931 |
|
||
| 1 3 | 2 2 | 27 | | 0.196585 |
|
||
| 1 3 | 3 2 | 28 | | -0.113205 |
|
||
| 1 3 | 6 2 | 31 | | 0.197561 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.825949 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9518
|
||
|
||
|
||
Printed all single excitations greater than 0.095378
|
||
|
||
|
||
Printed all double excitations greater than 0.175793
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.174010
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.174626 4.751806
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.174626
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.174625 4.751801
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -460.057525575973784
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7518 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9674 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1335 % / 1.8990 %
|
||
|
||
||T1||/||T2|| : 6.9425
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 26 | | 0.977629 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.105365 |
|
||
| 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.033827 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9839
|
||
|
||
|
||
Printed all single excitations greater than 0.197957
|
||
|
||
|
||
Printed all double excitations greater than 0.028514
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1990
|
||
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= 0.845961
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5796368659 15.7727214600
|
||
2 0.8400241226 22.8582191461
|
||
3 0.8432151653 22.9450518351
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -459.652514186999724
|
||
@@ 4 2 -459.392126930276902
|
||
@@ 4 3 -459.388935887575371
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7727 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2081 %
|
||
|
||
Double Excitation Contribution : 99.7919 %
|
||
|
||
||T1||/||T2|| : 0.0457
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | -0.021703 |
|
||
| 2 3 | 2 2 | 16 | | -0.023796 |
|
||
| 3 2 | 1 2 | 9 | | -0.021703 |
|
||
| 3 2 | 2 2 | 10 | | -0.023796 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.963955 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9650
|
||
|
||
Printed all single excitations greater than 0.009124
|
||
|
||
Printed all double excitations greater than 0.199792
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.8582 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5463 %
|
||
|
||
Double Excitation Contribution : 3.4537 %
|
||
|
||
||T1||/||T2|| : 5.2872
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | 0.694731 |
|
||
| 3 2 | 1 2 | 9 | | -0.694731 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | -0.039783 |
|
||
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | 0.039783 |
|
||
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | -0.039783 |
|
||
| 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | -0.039783 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9857
|
||
|
||
Printed all single excitations greater than 0.196516
|
||
|
||
Printed all double excitations greater than 0.037168
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.9451 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6376 %
|
||
|
||
Double Excitation Contribution : 3.3624 %
|
||
|
||
||T1||/||T2|| : 5.3610
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | 0.694854 |
|
||
| 3 2 | 1 2 | 9 | | 0.694854 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | 0.038187 |
|
||
| 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | -0.038187 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9842
|
||
|
||
Printed all single excitations greater than 0.196609
|
||
|
||
Printed all double excitations greater than 0.036674
|
||
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= 0.843215
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.579785 15.776757
|
||
2 0.840027 22.858284
|
||
3 0.843218 22.945133
|
||
|
||
Converged root to diff. -0.000003 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -459.388932904409103
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7768 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2084 %
|
||
|
||
Double Excitation Contribution : 99.7916 %
|
||
|
||
||T1||/||T2|| : 0.0457
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | -0.021728 |
|
||
| 2 3 | 2 2 | 16 | | -0.023801 |
|
||
| 3 2 | 1 2 | 9 | | -0.021728 |
|
||
| 3 2 | 2 2 | 10 | | -0.023801 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.963933 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9650
|
||
|
||
Printed all single excitations greater than 0.009130
|
||
|
||
Printed all double excitations greater than 0.199792
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.8583 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5463 %
|
||
|
||
Double Excitation Contribution : 3.4537 %
|
||
|
||
||T1||/||T2|| : 5.2872
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | 0.694731 |
|
||
| 3 2 | 1 2 | 9 | | -0.694731 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | -0.039783 |
|
||
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | 0.039783 |
|
||
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | -0.039783 |
|
||
| 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | -0.039783 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9857
|
||
|
||
Printed all single excitations greater than 0.196516
|
||
|
||
Printed all double excitations greater than 0.037168
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.9451 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6375 %
|
||
|
||
Double Excitation Contribution : 3.3625 %
|
||
|
||
||T1||/||T2|| : 5.3610
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | 0.694854 |
|
||
| 3 2 | 1 2 | 9 | | 0.694854 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | 0.038187 |
|
||
| 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | -0.038187 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9842
|
||
|
||
Printed all single excitations greater than 0.196609
|
||
|
||
Printed all double excitations greater than 0.036674
|
||
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= 0.840027
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.579956 15.781419
|
||
2 0.840029 22.858359
|
||
|
||
Converged root to diff. -0.000003 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -459.392121785660834
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7814 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2086 %
|
||
|
||
Double Excitation Contribution : 99.7914 %
|
||
|
||
||T1||/||T2|| : 0.0457
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | -0.021746 |
|
||
| 2 3 | 2 2 | 16 | | -0.023812 |
|
||
| 3 2 | 1 2 | 9 | | -0.021746 |
|
||
| 3 2 | 2 2 | 10 | | -0.023812 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.963896 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9650
|
||
|
||
Printed all single excitations greater than 0.009135
|
||
|
||
Printed all double excitations greater than 0.199791
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.8584 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5463 %
|
||
|
||
Double Excitation Contribution : 3.4537 %
|
||
|
||
||T1||/||T2|| : 5.2872
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | 0.694731 |
|
||
| 3 2 | 1 2 | 9 | | -0.694731 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | -0.039783 |
|
||
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | 0.039783 |
|
||
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | -0.039783 |
|
||
| 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | -0.039783 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9857
|
||
|
||
Printed all single excitations greater than 0.196516
|
||
|
||
Printed all double excitations greater than 0.037168
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.579956
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.592098 16.111794
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.592098
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.591601 16.098270
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.591601
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.591621 16.098828
|
||
|
||
Converged root to diff. -0.000021 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -459.640529994147869
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0988 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2341 %
|
||
|
||
Double Excitation Contribution : 99.7659 %
|
||
|
||
||T1||/||T2|| : 0.0484
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | -0.023769 |
|
||
| 2 3 | 2 2 | 16 | | -0.024532 |
|
||
| 3 2 | 1 2 | 9 | | -0.023769 |
|
||
| 3 2 | 2 2 | 10 | | -0.024532 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.961847 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9631
|
||
|
||
Printed all single excitations greater than 0.009676
|
||
|
||
Printed all double excitations greater than 0.199766
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3963
|
||
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= 0.845287
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5232620066 14.2386835042
|
||
2 0.8046736447 21.8962837096
|
||
3 0.8426580218 22.9298911878
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -459.708889046284412
|
||
@@ 4 2 -459.427477408189873
|
||
@@ 4 3 -459.389493031127643
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2387 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5419 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2120 % / 99.2461 %
|
||
|
||
||T1||/||T2|| : 0.0738
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | 0.034998 |
|
||
| 2 3 | 2 2 | 16 | | 0.038465 |
|
||
| 3 2 | 1 2 | 9 | | -0.034998 |
|
||
| 3 2 | 2 2 | 10 | | -0.038465 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.961924 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9647
|
||
|
||
|
||
Printed all single excitations greater than 0.014722
|
||
|
||
|
||
Printed all double excitations greater than 0.199457
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8963 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2114 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1047 % / 0.6839 %
|
||
|
||
||T1||/||T2|| : 11.2165
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | 0.703085 |
|
||
| 3 2 | 1 2 | 9 | | 0.703085 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | 0.019107 |
|
||
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | -0.019107 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9947
|
||
|
||
|
||
Printed all single excitations greater than 0.199210
|
||
|
||
|
||
Printed all double excitations greater than 0.017760
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.9299 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9188 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1863 % / 0.8949 %
|
||
|
||
||T1||/||T2|| : 9.5652
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | -0.703080 |
|
||
| 3 2 | 1 2 | 9 | | 0.703080 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | 0.021452 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9945
|
||
|
||
|
||
Printed all single excitations greater than 0.198916
|
||
|
||
|
||
Printed all double excitations greater than 0.020796
|
||
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= 0.842658
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.523409 14.242677
|
||
2 0.804675 21.896332
|
||
3 0.842660 22.929945
|
||
|
||
Converged root to diff. -0.000002 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -459.389491044922465
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2427 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5426 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2121 % / 99.2453 %
|
||
|
||
||T1||/||T2|| : 0.0739
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | 0.035037 |
|
||
| 2 3 | 2 2 | 16 | | 0.038476 |
|
||
| 3 2 | 1 2 | 9 | | -0.035037 |
|
||
| 3 2 | 2 2 | 10 | | -0.038476 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.961899 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9647
|
||
|
||
|
||
Printed all single excitations greater than 0.014732
|
||
|
||
|
||
Printed all double excitations greater than 0.199457
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8963 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2114 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1047 % / 0.6839 %
|
||
|
||
||T1||/||T2|| : 11.2165
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | 0.703085 |
|
||
| 3 2 | 1 2 | 9 | | 0.703085 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | 0.019107 |
|
||
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | -0.019107 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9947
|
||
|
||
|
||
Printed all single excitations greater than 0.199210
|
||
|
||
|
||
Printed all double excitations greater than 0.017760
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.9299 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9188 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1863 % / 0.8949 %
|
||
|
||
||T1||/||T2|| : 9.5652
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | -0.703080 |
|
||
| 3 2 | 1 2 | 9 | | 0.703080 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | 0.021453 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9945
|
||
|
||
|
||
Printed all single excitations greater than 0.198916
|
||
|
||
|
||
Printed all double excitations greater than 0.020796
|
||
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= 0.804675
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.525481 14.299054
|
||
2 0.804714 21.897381
|
||
|
||
Converged root to diff. -0.000039 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -459.427437093551475
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2991 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5531 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2137 % / 99.2333 %
|
||
|
||
||T1||/||T2|| : 0.0746
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | 0.035548 |
|
||
| 2 3 | 2 2 | 16 | | 0.038688 |
|
||
| 3 2 | 1 2 | 9 | | -0.035548 |
|
||
| 3 2 | 2 2 | 10 | | -0.038688 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.961486 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9644
|
||
|
||
|
||
Printed all single excitations greater than 0.014874
|
||
|
||
|
||
Printed all double excitations greater than 0.199446
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8974 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2122 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1046 % / 0.6832 %
|
||
|
||
||T1||/||T2|| : 11.2220
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | 0.703088 |
|
||
| 3 2 | 1 2 | 9 | | 0.703088 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | 0.019101 |
|
||
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | -0.019101 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9947
|
||
|
||
|
||
Printed all single excitations greater than 0.199211
|
||
|
||
|
||
Printed all double excitations greater than 0.017752
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.525481
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.538326 14.648600
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.538326
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.537813 14.634643
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.537813
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.537834 14.635200
|
||
|
||
Converged root to diff. -0.000020 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -459.694317335128233
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6352 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.6249 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2224 % / 99.1528 %
|
||
|
||
||T1||/||T2|| : 0.0793
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | 0.039071 |
|
||
| 2 3 | 2 2 | 16 | | 0.039908 |
|
||
| 3 2 | 1 2 | 9 | | -0.039071 |
|
||
| 3 2 | 2 2 | 10 | | -0.039908 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.959051 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9623
|
||
|
||
|
||
Printed all single excitations greater than 0.015810
|
||
|
||
|
||
Printed all double excitations greater than 0.199374
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -460.0517038819
|
||
Total MP2 energy: -460.2114479909
|
||
Total CC2 energy: -460.2122361545
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.3969906 | 10.80266 | 87129.364 | 97.67 |
|
||
| ^1A1 | 2 | 0.7309217 | 19.88939 | 160418.764 | 90.30 |
|
||
| ^1A1 | 3 | 0.8030080 | 21.85096 | 176239.890 | 96.20 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.2277553 | 6.19754 | 49986.520 | 99.62 |
|
||
| ^3A1 | 2 | 0.6685931 | 18.19334 | 146739.213 | 98.81 |
|
||
| ^3A1 | 3 | 0.7038407 | 19.15248 | 154475.177 | 99.44 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.2045324 | 5.56561 | 44889.682 | 96.31 |
|
||
| ^1B1 | 2 | 0.6587595 | 17.92576 | 144581.001 | 94.98 |
|
||
| ^1B1 | 3 | 0.8209139 | 22.33820 | 180169.784 | 97.79 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1817889 | 4.94673 | 39898.044 | 99.11 |
|
||
| ^3B1 | 2 | 0.6447370 | 17.54419 | 141503.424 | 98.43 |
|
||
| ^3B1 | 3 | 0.7861681 | 21.39272 | 172543.962 | 99.38 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.2045324 | 5.56561 | 44889.682 | 96.31 |
|
||
| ^1B2 | 2 | 0.6587595 | 17.92576 | 144581.001 | 94.98 |
|
||
| ^1B2 | 3 | 0.8209139 | 22.33820 | 180169.784 | 97.79 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1817889 | 4.94673 | 39898.044 | 99.11 |
|
||
| ^3B2 | 2 | 0.6447370 | 17.54419 | 141503.424 | 98.43 |
|
||
| ^3B2 | 3 | 0.7861681 | 21.39272 | 172543.962 | 99.38 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.8506215 | 23.14659 | 186689.838 | 98.48 |
|
||
| ^1A2 | 2 | 0.8516261 | 23.17392 | 186910.313 | 98.38 |
|
||
| ^1A2 | 3 | 0.9548203 | 25.98198 | 209558.835 | 98.21 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.8125031 | 22.10933 | 178323.811 | 99.61 |
|
||
| ^3A2 | 2 | 0.8536598 | 23.22927 | 187356.673 | 99.53 |
|
||
| ^3A2 | 3 | 0.9154889 | 24.91172 | 200926.591 | 99.58 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -459.8152455566
|
||
2 ^1A1 -459.4813144771
|
||
3 ^1A1 -459.4092281234
|
||
1 ^3A1 -459.9844808106
|
||
2 ^3A1 -459.5436431010
|
||
3 ^3A1 -459.5083954524
|
||
1 ^1B1 -460.0077037142
|
||
2 ^1B1 -459.5534766383
|
||
3 ^1B1 -459.3913222095
|
||
1 ^3B1 -460.0304472881
|
||
2 ^3B1 -459.5674991077
|
||
3 ^3B1 -459.4260680124
|
||
1 ^1B2 -460.0077037142
|
||
2 ^1B2 -459.5534766383
|
||
3 ^1B2 -459.3913222095
|
||
1 ^3B2 -460.0304472881
|
||
2 ^3B2 -459.5674991077
|
||
3 ^3B2 -459.4260680124
|
||
1 ^1A2 -459.3616146556
|
||
2 ^1A2 -459.3606100991
|
||
3 ^1A2 -459.2574158403
|
||
1 ^3A2 -459.3997330810
|
||
2 ^3A2 -459.3585763322
|
||
3 ^3A2 -459.2967472384
|
||
|
||
|
||
Total SCF energy: -460.0517038819
|
||
Total RSTAR energy: -460.2122361545
|
||
Total CCSD energy: -460.2288951820
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.3949705 | 10.74769 | 86686.000 | 95.53 |
|
||
| ^1A1 | 2 | 0.6327529 | 17.21808 | 138873.212 | 60.32 |
|
||
| ^1A1 | 3 | 0.7384581 | 20.09447 | 162072.811 | 19.41 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.2292624 | 6.23855 | 50317.278 | 99.47 |
|
||
| ^3A1 | 2 | 0.6362459 | 17.31313 | 139639.838 | 96.38 |
|
||
| ^3A1 | 3 | 0.7028284 | 19.12493 | 154253.005 | 99.09 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.1960550 | 5.33493 | 43029.088 | 91.92 |
|
||
| ^1B1 | 2 | 0.6452265 | 17.55751 | 141610.848 | 71.62 |
|
||
| ^1B1 | 3 | 0.6813693 | 18.54100 | 149543.281 | 20.05 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1775220 | 4.83062 | 38961.585 | 98.29 |
|
||
| ^3B1 | 2 | 0.6162386 | 16.76870 | 135248.729 | 45.75 |
|
||
| ^3B1 | 3 | 0.6460546 | 17.58004 | 141792.599 | 90.33 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.1960550 | 5.33493 | 43029.088 | 91.92 |
|
||
| ^1B2 | 2 | 0.6452265 | 17.55751 | 141610.848 | 71.62 |
|
||
| ^1B2 | 3 | 0.6813693 | 18.54100 | 149543.281 | 20.05 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1775220 | 4.83062 | 38961.585 | 98.29 |
|
||
| ^3B2 | 2 | 0.6162386 | 16.76870 | 135248.729 | 45.75 |
|
||
| ^3B2 | 3 | 0.6460546 | 17.58004 | 141792.599 | 90.33 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.6819599 | 18.55707 | 149672.905 | 0.62 |
|
||
| ^1A2 | 2 | 0.8425035 | 22.92569 | 184908.152 | 96.81 |
|
||
| ^1A2 | 3 | 0.8459613 | 23.01978 | 185667.043 | 96.81 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.6266169 | 17.05111 | 137526.512 | 1.58 |
|
||
| ^3A2 | 2 | 0.8072702 | 21.96694 | 177175.332 | 99.29 |
|
||
| ^3A2 | 3 | 0.8452874 | 23.00144 | 185519.134 | 99.05 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -459.8339246990
|
||
2 ^1A1 -459.5961422651
|
||
3 ^1A1 -459.4904371144
|
||
1 ^3A1 -459.9996327913
|
||
2 ^3A1 -459.5926492616
|
||
3 ^3A1 -459.5260667690
|
||
1 ^1B1 -460.0328402282
|
||
2 ^1B1 -459.5836686749
|
||
3 ^1B1 -459.5475258522
|
||
1 ^3B1 -460.0513731363
|
||
2 ^3B1 -459.6126566243
|
||
3 ^3B1 -459.5828405572
|
||
1 ^1B2 -460.0328402282
|
||
2 ^1B2 -459.5836686749
|
||
3 ^1B2 -459.5475258522
|
||
1 ^3B2 -460.0513731363
|
||
2 ^3B2 -459.6126566243
|
||
3 ^3B2 -459.5828405572
|
||
1 ^1A2 -459.5469352424
|
||
2 ^1A2 -459.3863916449
|
||
3 ^1A2 -459.3829338803
|
||
1 ^3A2 -459.6022782829
|
||
2 ^3A2 -459.4216249655
|
||
3 ^3A2 -459.3836078061
|
||
|
||
|
||
Total SCF energy: -460.0517038819
|
||
Total RSTAR energy: -460.2288951820
|
||
Total CC3 energy: -460.2321510529
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.3916739 | 10.65799 | 85962.478 | 94.91 |
|
||
| ^1A1 | 2 | 0.5911528 | 16.08609 | 129743.051 | 37.01 |
|
||
| ^1A1 | 3 | 0.6880381 | 18.72247 | 151006.910 | 34.28 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.2297215 | 6.25104 | 50418.040 | 99.44 |
|
||
| ^3A1 | 2 | 0.6318435 | 17.19334 | 138673.623 | 95.62 |
|
||
| ^3A1 | 3 | 0.7016024 | 19.09157 | 153983.925 | 98.96 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.1918026 | 5.21921 | 42095.808 | 90.37 |
|
||
| ^1B1 | 2 | 0.6142791 | 16.71538 | 134818.673 | 16.56 |
|
||
| ^1B1 | 3 | 0.6522068 | 17.74745 | 143142.847 | 79.72 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1746255 | 4.75180 | 38325.862 | 97.97 |
|
||
| ^3B1 | 2 | 0.5657709 | 15.39541 | 124172.355 | 22.74 |
|
||
| ^3B1 | 3 | 0.6379261 | 17.35885 | 140008.600 | 96.75 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.1918026 | 5.21921 | 42095.808 | 90.37 |
|
||
| ^1B2 | 2 | 0.6142791 | 16.71538 | 134818.673 | 16.56 |
|
||
| ^1B2 | 3 | 0.6522068 | 17.74745 | 143142.847 | 79.72 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1746255 | 4.75180 | 38325.862 | 97.97 |
|
||
| ^3B2 | 2 | 0.5657709 | 15.39541 | 124172.355 | 22.74 |
|
||
| ^3B2 | 3 | 0.6379261 | 17.35885 | 140008.600 | 96.75 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.5916211 | 16.09883 | 129845.813 | 0.23 |
|
||
| ^1A2 | 2 | 0.8400293 | 22.85836 | 184365.112 | 96.55 |
|
||
| ^1A2 | 3 | 0.8432181 | 22.94513 | 185064.991 | 96.64 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.5378337 | 14.63520 | 118040.856 | 0.62 |
|
||
| ^3A2 | 2 | 0.8047140 | 21.89738 | 176614.298 | 99.21 |
|
||
| ^3A2 | 3 | 0.8426600 | 22.92995 | 184942.493 | 98.92 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -459.8404771811
|
||
2 ^1A1 -459.6409982111
|
||
3 ^1A1 -459.5441129370
|
||
1 ^3A1 -460.0024295591
|
||
2 ^3A1 -459.6003075303
|
||
3 ^3A1 -459.5305486593
|
||
1 ^1B1 -460.0403484381
|
||
2 ^1B1 -459.6178719736
|
||
3 ^1B1 -459.5799442489
|
||
1 ^3B1 -460.0575255760
|
||
2 ^3B1 -459.6663801674
|
||
3 ^3B1 -459.5942249268
|
||
1 ^1B2 -460.0403484381
|
||
2 ^1B2 -459.6178719736
|
||
3 ^1B2 -459.5799442489
|
||
1 ^3B2 -460.0575255760
|
||
2 ^3B2 -459.6663801674
|
||
3 ^3B2 -459.5942249268
|
||
1 ^1A2 -459.6405299941
|
||
2 ^1A2 -459.3921217857
|
||
3 ^1A2 -459.3889329044
|
||
1 ^3A2 -459.6943173351
|
||
2 ^3A2 -459.4274370936
|
||
3 ^3A2 -459.3894910449
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 415.814 126.002
|
||
|
||
|
||
Date and time (Linux) : Thu Jan 16 08:22:34 2020
|
||
Host name : nazare094.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 6 minutes 56 seconds
|
||
Total wall time used in DALTON: 2 minutes 6 seconds
|
||
|
||
|
||
Date and time (Linux) : Thu Jan 16 08:22:34 2020
|
||
Host name : nazare094.cluster
|