8564 lines
354 KiB
Plaintext
8564 lines
354 KiB
Plaintext
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************************************************************************
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*************** Dalton - An Electronic Structure Program ***************
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************************************************************************
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This is output from DALTON release Dalton2017.alpha (2017)
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( Web site: http://daltonprogram.org )
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----------------------------------------------------------------------------
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NOTE:
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|
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Dalton is an experimental code for the evaluation of molecular
|
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properties using (MC)SCF, DFT, CI, and CC wave functions.
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The authors accept no responsibility for the performance of
|
||
the code or for the correctness of the results.
|
||
|
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The code (in whole or part) is provided under a licence and
|
||
is not to be reproduced for further distribution without
|
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the written permission of the authors or their representatives.
|
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|
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See the home page "http://daltonprogram.org" for further information.
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|
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If results obtained with this code are published,
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the appropriate citations would be both of:
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|
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K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
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L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
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P. Dahle, E. K. Dalskov, U. Ekstroem,
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||
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
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||
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
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||
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
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||
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
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||
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
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P. Joergensen, J. Kauczor, S. Kirpekar,
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||
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
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J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
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||
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
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||
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
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J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
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T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
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T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
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A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
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B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
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||
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
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E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
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O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
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and H. Agren,
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"The Dalton quantum chemistry program system",
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WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
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and
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Dalton, a Molecular Electronic Structure Program,
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Release Dalton2017.alpha (2017), see http://daltonprogram.org
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----------------------------------------------------------------------------
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Authors in alphabetical order (major contribution(s) in parenthesis):
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||
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
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Celestino Angeli, University of Ferrara, Italy (NEVPT2)
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||
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
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||
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
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||
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
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Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
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Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
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Ove Christiansen, Aarhus University, Denmark (CC module)
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Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
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||
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
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Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
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Paal Dahle, University of Oslo, Norway (Parallelization)
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Erik K. Dalskov, UNI-C, Denmark (SOPPA)
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Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
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Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
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||
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
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Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
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Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
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Heike Fliegl, University of Oslo, Norway (CCSD(R12))
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||
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
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Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
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Christof Haettig, Ruhr-University Bochum, Germany (CC module)
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Kasper Hald, Aarhus University, Denmark (CC module)
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Asger Halkier, Aarhus University, Denmark (CC module)
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Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
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Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
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||
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
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||
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
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||
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
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||
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
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||
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
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||
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
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||
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
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||
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
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||
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
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||
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
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||
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
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||
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
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||
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
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||
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
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||
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
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||
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
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||
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
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||
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
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||
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
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Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
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||
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
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||
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
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||
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
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||
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
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||
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
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Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
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||
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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||
Anders Osted, Copenhagen University, Denmark (QM/MM)
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||
Martin J. Packer, University of Sheffield, UK (SOPPA)
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||
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
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Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
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Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
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||
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
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||
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
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||
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
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||
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
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||
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
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||
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
|
||
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
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||
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
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||
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
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||
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
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||
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
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||
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
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||
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
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||
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
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||
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
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||
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
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||
David P. Tew, University of Bristol, England (CCSD(R12))
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||
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
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||
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
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||
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
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||
--------------------------------------------------------------------------------
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Date and time (Linux) : Wed Jan 22 19:34:51 2020
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Host name : nazare095.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/QZ
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2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
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||
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||
|
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Compilation information
|
||
-----------------------
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||
|
||
Who compiled | blondel-a
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Host | jaws.cluster
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||
System | Linux-3.10.0-862.9.1.el7.x86_64
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||
CMake generator | Unix Makefiles
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||
Processor | x86_64
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||
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
|
||
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
||
| ibraries_2018.3.222/linux/bin/intel64/icpc
|
||
C++ compiler version | icpc (ICC) 18.0.3 20180410
|
||
Static linking | ON
|
||
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
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||
Git branch | master
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||
Configuration time | 2018-07-26 15:11:23.544354
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||
|
||
|
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Content of the .dal input file
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||
----------------------------------
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||
**DALTON INPUT
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||
.RUN WAVE FUNCTIONS
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**INTEGRALS
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.DIPLEN
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.DEROVL
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||
.DERHAM
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||
**WAVE FUNCTIONS
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||
.CC
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||
*CC INP
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||
.CC2
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||
.CCSD
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||
.CC3
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||
*CCEXCI
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||
.NCCEXCI
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||
3 3 3 3
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||
3 3 3 3
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**END OF DALTON INPUT
|
||
|
||
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||
Content of the .mol file
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||
----------------------------
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||
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BASIS
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||
cc-pVQZ
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CO/Scan
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Dalton Run w/o symmetry
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AtomTypes=2 Charge=0 Cartesian
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||
Charge=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 3.200
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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
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||
"Old" integral transformation used (limited to max 255 basis functions)
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Wave function sections will be executed (SIRIUS module)
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||
--------------------------------------------------------------------------------
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|
||
|
||
****************************************************************************
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*************** 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-pVQZ"
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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-pVQZ"
|
||
|
||
|
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SYMADD: Requested addition of symmetry
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||
--------------------------------------
|
||
|
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Symmetry test threshold: 5.00E-06
|
||
|
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@ 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 0.08964252 Isotope 1
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1 : 0.00000000 0.00000000 -3.11035748 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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||
|
||
* The point group was generated by:
|
||
|
||
Reflection in the yz-plane
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||
Reflection in the xz-plane
|
||
|
||
* Group multiplication table
|
||
|
||
| E C2z Oxz Oyz
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||
-----+--------------------
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||
E | E C2z Oxz Oyz
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||
C2z | C2z E Oyz Oxz
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||
Oxz | Oxz Oyz E C2z
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||
Oyz | Oyz Oxz C2z E
|
||
|
||
* Character table
|
||
|
||
| E C2z Oxz Oyz
|
||
-----+--------------------
|
||
A1 | 1 1 1 1
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||
B1 | 1 -1 1 -1
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||
B2 | 1 -1 -1 1
|
||
A2 | 1 1 -1 -1
|
||
|
||
* Direct product table
|
||
|
||
| A1 B1 B2 A2
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||
-----+--------------------
|
||
A1 | A1 B1 B2 A2
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||
B1 | B1 A1 A2 B2
|
||
B2 | B2 A2 A1 B1
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||
A2 | A2 B2 B1 A1
|
||
|
||
|
||
Isotopic Masses
|
||
---------------
|
||
|
||
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-pVQZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
H 1 1.0000 37 35 [6s3p2d1f|4s3p2d1f]
|
||
Cl 1 17.0000 102 74 [16s11p3d2f1g|6s5p3d2f1g]
|
||
----------------------------------------------------------------------
|
||
total: 2 18.0000 139 109
|
||
----------------------------------------------------------------------
|
||
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 -3.1103574821
|
||
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0896425179
|
||
|
||
|
||
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 : 1.693367 0.000000
|
||
|
||
|
||
Max interatomic separation is 1.6934 Angstrom ( 3.2000 Bohr)
|
||
between atoms 2 and 1, "Cl " and "H ".
|
||
|
||
Min HX interatomic separation is 1.6934 Angstrom ( 3.2000 Bohr)
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: Cl H 1.693367
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 2.808974 0.000000 1.000000 0.000000
|
||
IC 2.808974 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 179915.89 MHz ( 6.001348 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 5.312500000000 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 48 25 25 11
|
||
|
||
|
||
Symmetry A1 ( 1)
|
||
|
||
1 H s 1
|
||
2 H s 2
|
||
3 H s 3
|
||
4 H s 4
|
||
5 H pz 7
|
||
6 H pz 10
|
||
7 H pz 13
|
||
8 H dxx 14
|
||
9 H dyy 17
|
||
10 H dzz 19
|
||
11 H dxx 20
|
||
12 H dyy 23
|
||
13 H dzz 25
|
||
14 H fxxz 28
|
||
15 H fyyz 33
|
||
16 H fzzz 35
|
||
17 Cl s 36
|
||
18 Cl s 37
|
||
19 Cl s 38
|
||
20 Cl s 39
|
||
21 Cl s 40
|
||
22 Cl s 41
|
||
23 Cl pz 44
|
||
24 Cl pz 47
|
||
25 Cl pz 50
|
||
26 Cl pz 53
|
||
27 Cl pz 56
|
||
28 Cl dxx 57
|
||
29 Cl dyy 60
|
||
30 Cl dzz 62
|
||
31 Cl dxx 63
|
||
32 Cl dyy 66
|
||
33 Cl dzz 68
|
||
34 Cl dxx 69
|
||
35 Cl dyy 72
|
||
36 Cl dzz 74
|
||
37 Cl fxxz 77
|
||
38 Cl fyyz 82
|
||
39 Cl fzzz 84
|
||
40 Cl fxxz 87
|
||
41 Cl fyyz 92
|
||
42 Cl fzzz 94
|
||
43 Cl g500 95
|
||
44 Cl g500 98
|
||
45 Cl g500 100
|
||
46 Cl g500 105
|
||
47 Cl g500 107
|
||
48 Cl g500 109
|
||
|
||
|
||
Symmetry B1 ( 2)
|
||
|
||
49 H px 5
|
||
50 H px 8
|
||
51 H px 11
|
||
52 H dxz 16
|
||
53 H dxz 22
|
||
54 H fxxx 26
|
||
55 H fxyy 29
|
||
56 H fxzz 31
|
||
57 Cl px 42
|
||
58 Cl px 45
|
||
59 Cl px 48
|
||
60 Cl px 51
|
||
61 Cl px 54
|
||
62 Cl dxz 59
|
||
63 Cl dxz 65
|
||
64 Cl dxz 71
|
||
65 Cl fxxx 75
|
||
66 Cl fxyy 78
|
||
67 Cl fxzz 80
|
||
68 Cl fxxx 85
|
||
69 Cl fxyy 88
|
||
70 Cl fxzz 90
|
||
71 Cl g500 97
|
||
72 Cl g500 102
|
||
73 Cl g500 104
|
||
|
||
|
||
Symmetry B2 ( 3)
|
||
|
||
74 H py 6
|
||
75 H py 9
|
||
76 H py 12
|
||
77 H dyz 18
|
||
78 H dyz 24
|
||
79 H fxxy 27
|
||
80 H fyyy 32
|
||
81 H fyzz 34
|
||
82 Cl py 43
|
||
83 Cl py 46
|
||
84 Cl py 49
|
||
85 Cl py 52
|
||
86 Cl py 55
|
||
87 Cl dyz 61
|
||
88 Cl dyz 67
|
||
89 Cl dyz 73
|
||
90 Cl fxxy 76
|
||
91 Cl fyyy 81
|
||
92 Cl fyzz 83
|
||
93 Cl fxxy 86
|
||
94 Cl fyyy 91
|
||
95 Cl fyzz 93
|
||
96 Cl g500 99
|
||
97 Cl g500 106
|
||
98 Cl g500 108
|
||
|
||
|
||
Symmetry A2 ( 4)
|
||
|
||
99 H dxy 15
|
||
100 H dxy 21
|
||
101 H fxyz 30
|
||
102 Cl dxy 58
|
||
103 Cl dxy 64
|
||
104 Cl dxy 70
|
||
105 Cl fxyz 79
|
||
106 Cl fxyz 89
|
||
107 Cl g500 96
|
||
108 Cl g500 101
|
||
109 Cl g500 103
|
||
|
||
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 -1.58643468 -4.03231449 -13.45035333
|
||
|
||
|
||
Time used in DERHAM is 0.20 seconds
|
||
|
||
Threshold for neglecting two-electron integrals: 1.00D-12
|
||
HERMIT - Number of two-electron integrals written: 4120144 ( 22.9% )
|
||
HERMIT - Megabytes written: 47.178
|
||
|
||
Time used in TWOINT is 2.87 seconds
|
||
Total CPU time used in HERMIT: 3.39 seconds
|
||
Total wall time used in HERMIT: 0.86 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
|
||
-104.884261 -10.683930 -8.072345 -2.413481 -0.667091
|
||
-0.326678 -0.222224 -0.184797 -0.021341
|
||
|
||
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) : Wed Jan 22 19:34:52 2020
|
||
Host name : nazare095.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 109 | 48 25 25 11
|
||
@ Number of basis functions 109 | 48 25 25 11
|
||
|
||
** 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 )
|
||
CPU time used in FORMSUP is 0.88 seconds
|
||
WALL time used in FORMSUP is 0.29 seconds
|
||
@ 1 -459.985516063 1.40D+00 -4.60D+02 5 2 2 0
|
||
Virial theorem: -V/T = 2.004262
|
||
@ MULPOP H 0.09; Cl -0.09;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -460.045627405 2.62D-01 -6.01D-02 5 2 2 0
|
||
Virial theorem: -V/T = 1.999685
|
||
@ MULPOP H 0.20; Cl -0.20;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -460.049808509 8.08D-02 -4.18D-03 5 2 2 0
|
||
Virial theorem: -V/T = 2.001107
|
||
@ MULPOP H 0.19; Cl -0.19;
|
||
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -460.050304605 2.10D-02 -4.96D-04 5 2 2 0
|
||
Virial theorem: -V/T = 2.000683
|
||
@ MULPOP H 0.21; Cl -0.21;
|
||
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -460.050392120 6.54D-03 -8.75D-05 5 2 2 0
|
||
Virial theorem: -V/T = 2.000719
|
||
@ MULPOP H 0.21; Cl -0.21;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -460.050401956 1.66D-03 -9.84D-06 5 2 2 0
|
||
Virial theorem: -V/T = 2.000728
|
||
@ MULPOP H 0.22; Cl -0.22;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -460.050402400 2.69D-04 -4.45D-07 5 2 2 0
|
||
Virial theorem: -V/T = 2.000730
|
||
@ MULPOP H 0.22; Cl -0.22;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -460.050402411 6.66D-05 -1.06D-08 5 2 2 0
|
||
Virial theorem: -V/T = 2.000730
|
||
@ MULPOP H 0.22; Cl -0.22;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -460.050402411 1.22D-05 -6.24D-10 5 2 2 0
|
||
Virial theorem: -V/T = 2.000730
|
||
@ MULPOP H 0.22; Cl -0.22;
|
||
-----------------------------------------------------------------------------
|
||
@ 10 -460.050402411 1.32D-06 -1.86D-11 5 2 2 0
|
||
Virial theorem: -V/T = 2.000730
|
||
@ MULPOP H 0.22; Cl -0.22;
|
||
-----------------------------------------------------------------------------
|
||
@ 11 -460.050402411 2.98D-07 -1.71D-13 5 2 2 0
|
||
|
||
@ *** DIIS converged in 11 iterations !
|
||
@ Converged SCF energy, gradient: -460.050402411229 2.98D-07
|
||
- total time used in SIRFCK : 0.00 seconds
|
||
|
||
|
||
*** SCF orbital energy analysis ***
|
||
|
||
Only the 20 lowest virtual orbital energies printed in each symmetry.
|
||
|
||
Number of electrons : 18
|
||
Orbital occupations : 5 2 2 0
|
||
|
||
Sym Hartree-Fock orbital energies
|
||
|
||
1 A1 -104.86008706 -10.58003502 -8.04657905 -1.06774163 -0.53948820
|
||
0.02247896 0.23507053 0.25243519 0.35862614 0.52475274
|
||
0.62761712 0.93561646 0.95311475 1.12564138 1.40600631
|
||
1.46513384 1.47859095 1.51447043 1.99571315 2.14351975
|
||
2.23896442 2.38226322 2.48531846 3.08742209 3.24592563
|
||
|
||
2 B1 -8.04521282 -0.46774711 0.30164427 0.42580033 0.70915259
|
||
1.13965610 1.44602849 1.56619020 1.64424298 1.91001492
|
||
2.31193756 2.62899970 3.92878033 4.00545609 4.06632044
|
||
4.30182962 4.49948462 4.55601465 5.99554084 6.23318957
|
||
6.64807920 8.49888679
|
||
|
||
3 B2 -8.04521282 -0.46774711 0.30164427 0.42580033 0.70915259
|
||
1.13965610 1.44602849 1.56619020 1.64424298 1.91001492
|
||
2.31193756 2.62899970 3.92878033 4.00545609 4.06632044
|
||
4.30182962 4.49948462 4.55601465 5.99554084 6.23318957
|
||
6.64807920 8.49888679
|
||
|
||
4 A2 0.52475274 1.47859095 1.51447043 2.14351975 3.93083479
|
||
3.94765909 4.01871150 4.30589064 6.13909114 8.10422038
|
||
8.71508615
|
||
|
||
E(LUMO) : 0.02247896 au (symmetry 1)
|
||
- E(HOMO) : -0.46774711 au (symmetry 3)
|
||
------------------------------------------
|
||
gap : 0.49022607 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 1.744 0.505
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep A1 in C2v )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -460.050402411229
|
||
@ Nuclear repulsion: 5.312500000000
|
||
@ Electronic energy: -465.362902411229
|
||
|
||
@ Final gradient norm: 0.000000298230
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 19:34:52 2020
|
||
Host name : nazare095.cluster
|
||
|
||
|
||
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
||
|
||
File label for MO orbitals: 22Jan20 FOCKDIIS
|
||
|
||
(Only coefficients > 0.0100 are printed.)
|
||
|
||
Molecular orbitals for symmetry species 1 (A1 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 H :s -0.0000 -0.0004 -0.0002 0.1678 0.5934 0.6541 -0.1191
|
||
2 H :s 0.0000 0.0000 -0.0001 -0.0053 -0.0200 0.0136 0.2280
|
||
3 H :s -0.0000 0.0003 -0.0000 -0.0401 -0.0383 -0.3269 -2.1269
|
||
4 H :s -0.0000 0.0002 -0.0000 -0.0392 -0.0681 1.0523 1.6949
|
||
5 H :pz -0.0000 -0.0000 -0.0001 -0.0016 0.0026 0.0192 0.0683
|
||
6 H :pz 0.0000 -0.0000 0.0002 0.0161 0.0071 -0.0879 -0.2526
|
||
7 H :pz -0.0000 0.0001 -0.0001 0.0085 0.0278 0.0219 0.1416
|
||
8 H :dxx -0.0000 -0.0000 0.0000 0.0002 0.0004 0.0028 0.0105
|
||
9 H :dyy -0.0000 -0.0000 0.0000 0.0002 0.0004 0.0028 0.0105
|
||
11 H :dxx 0.0000 -0.0000 -0.0000 0.0008 -0.0005 0.0228 0.1296
|
||
12 H :dyy 0.0000 -0.0000 -0.0000 0.0008 -0.0005 0.0228 0.1296
|
||
13 H :dzz 0.0000 0.0001 0.0000 0.0031 0.0033 0.0255 0.1244
|
||
14 H :fxxz -0.0000 -0.0000 -0.0001 -0.0011 0.0001 0.0088 0.0272
|
||
15 H :fyyz -0.0000 -0.0000 -0.0001 -0.0011 0.0001 0.0088 0.0272
|
||
16 H :fzzz -0.0000 0.0000 -0.0000 -0.0009 0.0006 0.0080 0.0255
|
||
17 Cl :s 1.0002 -0.0001 -0.0000 0.0001 -0.0002 -0.0002 0.0058
|
||
18 Cl :s 0.0025 -1.0031 0.0015 -0.0011 -0.0070 -0.0076 0.0995
|
||
19 Cl :s 0.0065 -0.0090 -0.0077 0.9686 -0.1915 -0.2262 0.1971
|
||
20 Cl :s 0.0011 0.0093 -0.0009 0.0174 0.0145 0.0621 -1.8490
|
||
21 Cl :s -0.0034 -0.0168 0.0011 -0.0343 -0.0028 0.2911 1.4569
|
||
22 Cl :s -0.0015 0.0007 0.0021 -0.0080 -0.1108 -1.1508 3.3330
|
||
23 Cl :pz -0.0022 -0.0047 0.9878 0.0006 0.0116 -0.0976 -0.0035
|
||
24 Cl :pz -0.0073 -0.0264 -0.0388 -0.0177 -0.7026 0.2100 -0.2487
|
||
25 Cl :pz 0.0042 0.0167 0.0251 0.0112 0.0059 0.4543 0.0144
|
||
26 Cl :pz 0.0045 0.0167 0.0253 -0.0187 -0.0409 -0.7478 -0.0754
|
||
27 Cl :pz 0.0016 0.0060 0.0081 0.0043 0.0251 0.6757 0.0867
|
||
28 Cl :dxx -0.0006 0.0030 0.0012 -0.0002 -0.0074 -0.0080 -0.0381
|
||
29 Cl :dyy -0.0006 0.0030 0.0012 -0.0002 -0.0074 -0.0080 -0.0381
|
||
30 Cl :dzz -0.0006 -0.0001 -0.0011 0.0024 0.0167 0.0191 -0.0884
|
||
31 Cl :dxx -0.0001 -0.0038 -0.0008 0.0020 0.0105 0.0203 -0.2517
|
||
32 Cl :dyy -0.0001 -0.0038 -0.0008 0.0020 0.0105 0.0203 -0.2517
|
||
33 Cl :dzz 0.0000 0.0049 0.0057 -0.0005 -0.0102 -0.0102 -0.2267
|
||
34 Cl :dxx -0.0001 0.0011 0.0001 0.0036 0.0033 0.1028 -0.6509
|
||
35 Cl :dyy -0.0001 0.0011 0.0001 0.0036 0.0033 0.1028 -0.6509
|
||
36 Cl :dzz -0.0001 0.0009 0.0001 0.0045 0.0311 0.1053 -0.7884
|
||
40 Cl :fxxz -0.0001 -0.0005 -0.0009 0.0030 0.0067 0.0992 0.0054
|
||
41 Cl :fyyz -0.0001 -0.0005 -0.0009 0.0030 0.0067 0.0992 0.0054
|
||
42 Cl :fzzz -0.0001 -0.0005 -0.0010 0.0013 0.0007 0.1023 0.0042
|
||
43 Cl :g500 -0.0000 0.0007 0.0002 0.0001 -0.0013 -0.0017 -0.0134
|
||
44 Cl :g500 -0.0001 0.0014 0.0003 0.0002 -0.0025 -0.0034 -0.0268
|
||
45 Cl :g500 -0.0001 0.0006 -0.0003 0.0007 0.0013 0.0031 -0.0287
|
||
46 Cl :g500 -0.0000 0.0007 0.0002 0.0001 -0.0013 -0.0017 -0.0134
|
||
47 Cl :g500 -0.0001 0.0006 -0.0003 0.0007 0.0013 0.0031 -0.0287
|
||
48 Cl :g500 -0.0000 -0.0001 -0.0005 0.0008 0.0033 0.0048 -0.0182
|
||
|
||
Orbital 8 9 10 11 12 13 14
|
||
1 H :s 0.0346 -0.1936 0.0000 -0.1986 -0.4906 -0.8701 2.3380
|
||
2 H :s 0.1248 -0.0459 -0.0000 -0.1815 0.0316 0.0641 1.4590
|
||
3 H :s -1.1130 0.1151 -0.0000 1.6330 -0.5214 -0.5533 -7.0370
|
||
4 H :s 1.1701 2.2569 -0.0000 -0.6007 0.0076 -1.8408 -0.0018
|
||
5 H :pz -0.0019 0.1616 0.0000 -0.4674 -0.2294 -0.6953 -0.2545
|
||
6 H :pz -0.0071 -0.5675 -0.0000 1.6988 0.8621 2.5817 0.9684
|
||
7 H :pz -0.1376 0.5872 0.0000 -0.9599 -1.1449 -2.7820 -1.3459
|
||
8 H :dxx 0.0035 0.0024 0.0012 -0.0052 -0.0076 -0.0112 0.0247
|
||
9 H :dyy 0.0035 0.0024 -0.0012 -0.0052 -0.0076 -0.0112 0.0247
|
||
10 H :dzz 0.0058 0.0021 0.0000 -0.0074 0.0018 -0.0003 0.0340
|
||
11 H :dxx 0.0654 -0.0082 -0.0075 -0.0941 -0.0135 -0.0248 0.5553
|
||
12 H :dyy 0.0654 -0.0082 0.0075 -0.0941 -0.0135 -0.0248 0.5553
|
||
13 H :dzz 0.0491 0.0441 -0.0000 -0.0487 -0.0785 -0.1514 0.4528
|
||
14 H :fxxz -0.0012 0.0617 0.0004 -0.1707 -0.0873 -0.2535 -0.0889
|
||
15 H :fyyz -0.0012 0.0617 -0.0004 -0.1707 -0.0873 -0.2535 -0.0889
|
||
16 H :fzzz 0.0005 0.0594 0.0000 -0.1734 -0.0858 -0.2622 -0.0967
|
||
17 Cl :s -0.0113 -0.0062 -0.0000 -0.0030 -0.0287 0.0132 0.0029
|
||
18 Cl :s -0.1905 -0.1061 -0.0000 -0.0545 -0.5485 0.2549 0.0523
|
||
19 Cl :s -0.2313 -0.1182 -0.0000 -0.1208 -2.0635 1.0150 0.1707
|
||
20 Cl :s 3.8815 2.4289 -0.0000 1.0733 10.7018 -5.7859 -1.3511
|
||
21 Cl :s -1.7592 0.1406 0.0000 -0.8862 -12.5653 4.5022 1.6274
|
||
22 Cl :s -10.3247 -9.6093 0.0000 -1.7276 -12.4061 13.0377 2.3627
|
||
23 Cl :pz 0.4055 -0.9697 -0.0000 -0.5316 0.3988 0.1061 0.9253
|
||
24 Cl :pz 1.5813 -3.8074 -0.0000 -1.9235 1.0444 0.0198 2.9112
|
||
25 Cl :pz -1.9802 4.2889 0.0000 2.3529 -2.8098 -1.3989 -5.2173
|
||
26 Cl :pz 3.4886 -6.9475 0.0000 -3.8851 5.7485 3.1524 9.2652
|
||
27 Cl :pz -1.1138 3.9209 0.0000 1.2730 -1.0694 -2.0190 -2.2194
|
||
28 Cl :dxx 0.1146 0.0515 -0.0684 0.0785 0.2761 -0.1657 -0.0567
|
||
29 Cl :dyy 0.1146 0.0515 0.0684 0.0785 0.2761 -0.1657 -0.0567
|
||
30 Cl :dzz 0.1000 0.0889 0.0000 -0.0629 0.2709 -0.0543 0.0286
|
||
31 Cl :dxx 0.5139 0.3461 -0.0531 0.1349 1.4342 -0.7777 -0.1226
|
||
32 Cl :dyy 0.5139 0.3461 0.0531 0.1349 1.4342 -0.7777 -0.1226
|
||
33 Cl :dzz 0.5276 0.2994 -0.0000 0.1716 1.4749 -0.8752 -0.3188
|
||
34 Cl :dxx 1.7647 1.4336 -0.4864 0.6193 3.1642 -2.6121 -0.4320
|
||
35 Cl :dyy 1.7647 1.4336 0.4864 0.6193 3.1642 -2.6121 -0.4320
|
||
36 Cl :dzz 1.8131 1.1903 -0.0000 -0.0913 3.7937 -1.2673 0.0661
|
||
37 Cl :fxxz -0.0144 0.0214 -0.0002 0.0074 -0.0328 -0.0290 -0.0453
|
||
38 Cl :fyyz -0.0144 0.0214 0.0002 0.0074 -0.0328 -0.0290 -0.0453
|
||
39 Cl :fzzz -0.0080 0.0073 -0.0000 0.0069 -0.0196 -0.0045 -0.0255
|
||
40 Cl :fxxz -0.4550 0.8980 0.0038 0.5058 -0.7691 -0.4250 -1.2186
|
||
41 Cl :fyyz -0.4550 0.8980 -0.0038 0.5058 -0.7691 -0.4250 -1.2186
|
||
42 Cl :fzzz -0.4777 0.9582 0.0000 0.5250 -0.8254 -0.5297 -1.4312
|
||
43 Cl :g500 0.0306 0.0139 0.0084 0.0091 0.0804 -0.0385 -0.0194
|
||
44 Cl :g500 0.0612 0.0277 -0.0000 0.0182 0.1608 -0.0771 -0.0387
|
||
45 Cl :g500 0.0584 0.0427 0.0071 0.0221 0.1422 -0.0800 -0.0077
|
||
46 Cl :g500 0.0306 0.0139 -0.0084 0.0091 0.0804 -0.0385 -0.0194
|
||
47 Cl :g500 0.0584 0.0427 -0.0071 0.0221 0.1422 -0.0800 -0.0077
|
||
48 Cl :g500 0.0281 0.0256 0.0000 0.0020 0.0671 -0.0333 0.0143
|
||
|
||
Orbital 15
|
||
1 H :s -0.5832
|
||
2 H :s -0.6858
|
||
3 H :s 3.4512
|
||
4 H :s -0.6570
|
||
5 H :pz 0.6703
|
||
6 H :pz -2.6567
|
||
7 H :pz 1.7838
|
||
10 H :dzz -0.0161
|
||
11 H :dxx -0.1976
|
||
12 H :dyy -0.1976
|
||
13 H :dzz -0.2988
|
||
14 H :fxxz 0.2348
|
||
15 H :fyyz 0.2348
|
||
16 H :fzzz 0.2576
|
||
18 Cl :s 0.1371
|
||
19 Cl :s 0.5416
|
||
20 Cl :s -3.2885
|
||
21 Cl :s 3.1098
|
||
22 Cl :s 4.8840
|
||
23 Cl :pz 3.1732
|
||
24 Cl :pz 10.3907
|
||
25 Cl :pz -14.9214
|
||
26 Cl :pz 24.5963
|
||
27 Cl :pz -4.5955
|
||
28 Cl :dxx 0.0558
|
||
29 Cl :dyy 0.0558
|
||
30 Cl :dzz -0.3320
|
||
31 Cl :dxx -0.6512
|
||
32 Cl :dyy -0.6512
|
||
33 Cl :dzz -0.0713
|
||
34 Cl :dxx -1.2645
|
||
35 Cl :dyy -1.2645
|
||
36 Cl :dzz -1.3026
|
||
37 Cl :fxxz -0.0694
|
||
38 Cl :fyyz -0.0694
|
||
39 Cl :fzzz -0.0470
|
||
40 Cl :fxxz -3.2100
|
||
41 Cl :fyyz -3.2100
|
||
42 Cl :fzzz -3.3754
|
||
43 Cl :g500 0.0173
|
||
44 Cl :g500 0.0346
|
||
45 Cl :g500 -0.0898
|
||
46 Cl :g500 0.0173
|
||
47 Cl :g500 -0.0898
|
||
48 Cl :g500 -0.0937
|
||
|
||
Molecular orbitals for symmetry species 2 (B1 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 H :px -0.0000 -0.0040 -0.0598 -0.4537 -0.6296 -0.1293 0.5217
|
||
2 H :px 0.0001 0.0079 0.2082 1.6330 2.3035 0.4875 -1.9705
|
||
3 H :px 0.0001 -0.0188 -0.1185 -0.9546 -1.5129 -0.1471 0.2869
|
||
4 H :dxz -0.0000 -0.0001 -0.0002 -0.0019 0.0009 -0.0018 0.0166
|
||
5 H :dxz 0.0001 -0.0032 0.0079 0.0070 -0.0005 0.0331 -0.1502
|
||
6 H :fxxx -0.0000 -0.0012 -0.0225 -0.1698 -0.2342 -0.0503 0.1999
|
||
7 H :fxyy -0.0000 -0.0012 -0.0225 -0.1698 -0.2342 -0.0503 0.1999
|
||
8 H :fxzz -0.0000 -0.0015 -0.0208 -0.1701 -0.2395 -0.0468 0.1983
|
||
9 Cl :px 1.0019 0.0068 1.2316 -0.1927 -0.0985 3.2751 0.2638
|
||
10 Cl :px 0.0021 -0.9535 4.7342 -0.6729 -0.3225 10.5055 0.8954
|
||
11 Cl :px -0.0049 -0.0270 -5.3452 0.8034 0.4458 -15.8299 -1.1423
|
||
12 Cl :px -0.0036 0.0270 8.4549 -1.2069 -0.7473 26.1310 1.6778
|
||
13 Cl :px -0.0008 -0.0354 -3.2437 0.6858 0.6020 -4.8346 -0.3915
|
||
14 Cl :dxz -0.0029 0.0025 0.0060 0.1118 -0.1205 -0.0108 0.7327
|
||
15 Cl :dxz 0.0080 -0.0013 0.0048 0.0099 -0.0749 0.0166 -1.2986
|
||
16 Cl :dxz -0.0001 0.0071 0.0425 0.5274 -0.9581 0.0015 -0.9068
|
||
17 Cl :fxxx 0.0004 0.0008 -0.0167 0.0032 0.0028 -0.0660 -0.0081
|
||
18 Cl :fxyy 0.0004 0.0008 -0.0167 0.0032 0.0028 -0.0660 -0.0081
|
||
19 Cl :fxzz 0.0007 -0.0005 -0.0152 -0.0043 -0.0038 -0.0667 0.0172
|
||
20 Cl :fxxx 0.0003 -0.0032 -1.1415 0.1599 0.0950 -3.5929 -0.1671
|
||
21 Cl :fxyy 0.0003 -0.0032 -1.1415 0.1599 0.0950 -3.5929 -0.1671
|
||
22 Cl :fxzz 0.0001 -0.0079 -1.1428 0.1754 0.1034 -3.5922 -0.5289
|
||
23 Cl :g500 -0.0008 0.0002 -0.0013 -0.0021 0.0133 -0.0044 0.2438
|
||
24 Cl :g500 -0.0008 0.0002 -0.0013 -0.0021 0.0133 -0.0044 0.2438
|
||
25 Cl :g500 -0.0008 0.0003 -0.0005 0.0004 0.0100 -0.0029 0.2437
|
||
|
||
Orbital 8 9 10 11 12
|
||
1 H :px 0.0000 -0.6258 -2.1578 -0.0622 0.2976
|
||
2 H :px -0.0000 2.4054 8.2176 0.2205 -1.1384
|
||
3 H :px 0.0000 -0.9955 -1.6318 -0.1173 0.9110
|
||
4 H :dxz -0.0000 -0.0197 0.0110 0.0086 -0.1356
|
||
5 H :dxz -0.0000 0.1419 -0.1043 -0.0786 1.2681
|
||
6 H :fxxx -0.0008 -0.2316 -0.8208 -0.0250 0.1125
|
||
7 H :fxyy 0.0025 -0.2316 -0.8208 -0.0250 0.1125
|
||
8 H :fxzz 0.0000 -0.2554 -0.8141 -0.0187 0.1015
|
||
9 Cl :px -0.0000 -0.1526 -0.3008 1.0180 -0.3634
|
||
10 Cl :px -0.0000 -0.5506 -0.9965 4.7064 -1.1136
|
||
11 Cl :px 0.0000 0.8302 1.4559 -11.4583 0.7485
|
||
12 Cl :px 0.0000 -1.5771 -2.3848 30.8685 0.5148
|
||
13 Cl :px 0.0000 0.4876 0.6444 -2.7341 0.1587
|
||
14 Cl :dxz 0.0000 0.5830 0.0979 0.0148 0.0133
|
||
15 Cl :dxz -0.0000 -0.9968 -0.1222 -0.0458 0.1036
|
||
16 Cl :dxz 0.0000 -0.8557 -0.1629 -0.0819 0.7584
|
||
17 Cl :fxxx 0.0216 0.0157 0.0006 -0.1834 -0.0228
|
||
18 Cl :fxyy -0.0649 0.0157 0.0006 -0.1834 -0.0228
|
||
19 Cl :fxzz -0.0000 -0.0331 0.0313 -0.1833 0.0252
|
||
20 Cl :fxxx -0.2167 0.0876 0.3935 -4.2188 0.0530
|
||
21 Cl :fxyy 0.6501 0.0876 0.3935 -4.2188 0.0530
|
||
22 Cl :fxzz -0.0000 0.7234 0.0766 -4.1527 -0.5744
|
||
23 Cl :g500 0.0005 0.1845 0.0286 0.0068 -0.0017
|
||
24 Cl :g500 -0.0016 0.1845 0.0286 0.0068 -0.0017
|
||
25 Cl :g500 0.0000 0.1874 0.0084 0.0104 -0.0743
|
||
|
||
Molecular orbitals for symmetry species 3 (B2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 H :py -0.0000 -0.0040 -0.0598 -0.4537 -0.6296 -0.1293 0.5217
|
||
2 H :py 0.0001 0.0079 0.2082 1.6330 2.3035 0.4875 -1.9705
|
||
3 H :py 0.0001 -0.0188 -0.1185 -0.9546 -1.5129 -0.1471 0.2869
|
||
4 H :dyz -0.0000 -0.0001 -0.0002 -0.0019 0.0009 -0.0018 0.0166
|
||
5 H :dyz 0.0001 -0.0032 0.0079 0.0070 -0.0005 0.0331 -0.1502
|
||
6 H :fxxy -0.0000 -0.0012 -0.0225 -0.1698 -0.2342 -0.0503 0.1999
|
||
7 H :fyyy -0.0000 -0.0012 -0.0225 -0.1698 -0.2342 -0.0503 0.1999
|
||
8 H :fyzz -0.0000 -0.0015 -0.0208 -0.1701 -0.2395 -0.0468 0.1983
|
||
9 Cl :py 1.0019 0.0068 1.2316 -0.1927 -0.0985 3.2751 0.2638
|
||
10 Cl :py 0.0021 -0.9535 4.7342 -0.6729 -0.3225 10.5055 0.8954
|
||
11 Cl :py -0.0049 -0.0270 -5.3452 0.8034 0.4458 -15.8299 -1.1423
|
||
12 Cl :py -0.0036 0.0270 8.4549 -1.2069 -0.7473 26.1310 1.6778
|
||
13 Cl :py -0.0008 -0.0354 -3.2437 0.6858 0.6020 -4.8346 -0.3915
|
||
14 Cl :dyz -0.0029 0.0025 0.0060 0.1118 -0.1205 -0.0108 0.7327
|
||
15 Cl :dyz 0.0080 -0.0013 0.0048 0.0099 -0.0749 0.0166 -1.2986
|
||
16 Cl :dyz -0.0001 0.0071 0.0425 0.5274 -0.9581 0.0015 -0.9068
|
||
17 Cl :fxxy 0.0004 0.0008 -0.0167 0.0032 0.0028 -0.0660 -0.0081
|
||
18 Cl :fyyy 0.0004 0.0008 -0.0167 0.0032 0.0028 -0.0660 -0.0081
|
||
19 Cl :fyzz 0.0007 -0.0005 -0.0152 -0.0043 -0.0038 -0.0667 0.0172
|
||
20 Cl :fxxy 0.0003 -0.0032 -1.1415 0.1599 0.0950 -3.5929 -0.1671
|
||
21 Cl :fyyy 0.0003 -0.0032 -1.1415 0.1599 0.0950 -3.5929 -0.1671
|
||
22 Cl :fyzz 0.0001 -0.0079 -1.1428 0.1754 0.1034 -3.5922 -0.5289
|
||
23 Cl :g500 -0.0008 0.0002 -0.0013 -0.0021 0.0133 -0.0044 0.2438
|
||
24 Cl :g500 -0.0008 0.0002 -0.0013 -0.0021 0.0133 -0.0044 0.2438
|
||
25 Cl :g500 -0.0008 0.0003 -0.0005 0.0004 0.0100 -0.0029 0.2437
|
||
|
||
Orbital 8 9 10 11 12
|
||
1 H :py -0.0000 -0.6258 -2.1578 -0.0622 0.2976
|
||
2 H :py 0.0000 2.4054 8.2176 0.2205 -1.1384
|
||
3 H :py 0.0000 -0.9955 -1.6318 -0.1173 0.9110
|
||
4 H :dyz -0.0000 -0.0197 0.0110 0.0086 -0.1356
|
||
5 H :dyz 0.0000 0.1419 -0.1043 -0.0786 1.2681
|
||
6 H :fxxy 0.0025 -0.2316 -0.8208 -0.0250 0.1125
|
||
7 H :fyyy -0.0008 -0.2316 -0.8208 -0.0250 0.1125
|
||
8 H :fyzz 0.0000 -0.2554 -0.8141 -0.0187 0.1015
|
||
9 Cl :py -0.0000 -0.1526 -0.3008 1.0180 -0.3634
|
||
10 Cl :py -0.0000 -0.5506 -0.9965 4.7064 -1.1136
|
||
11 Cl :py 0.0000 0.8302 1.4559 -11.4583 0.7485
|
||
12 Cl :py 0.0000 -1.5771 -2.3848 30.8685 0.5148
|
||
13 Cl :py 0.0000 0.4876 0.6444 -2.7341 0.1587
|
||
14 Cl :dyz 0.0000 0.5830 0.0979 0.0148 0.0133
|
||
15 Cl :dyz -0.0000 -0.9968 -0.1222 -0.0458 0.1036
|
||
16 Cl :dyz 0.0000 -0.8557 -0.1629 -0.0819 0.7584
|
||
17 Cl :fxxy -0.0649 0.0157 0.0006 -0.1834 -0.0228
|
||
18 Cl :fyyy 0.0216 0.0157 0.0006 -0.1834 -0.0228
|
||
19 Cl :fyzz -0.0000 -0.0331 0.0313 -0.1833 0.0252
|
||
20 Cl :fxxy 0.6501 0.0876 0.3935 -4.2188 0.0530
|
||
21 Cl :fyyy -0.2167 0.0876 0.3935 -4.2188 0.0530
|
||
22 Cl :fyzz -0.0000 0.7234 0.0766 -4.1527 -0.5744
|
||
23 Cl :g500 -0.0016 0.1845 0.0286 0.0068 -0.0017
|
||
24 Cl :g500 0.0005 0.1845 0.0286 0.0068 -0.0017
|
||
25 Cl :g500 0.0000 0.1874 0.0084 0.0104 -0.0743
|
||
|
||
Molecular orbitals for symmetry species 4 (A2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 H :dxy -0.0024 -0.0156 0.0360 -0.1374 0.0042 -0.0000 0.0001
|
||
2 H :dxy 0.0150 0.1019 -0.2429 1.0576 -0.1533 0.0000 0.0528
|
||
3 H :fxyz -0.0009 -0.0040 -0.0051 -0.0093 0.1197 0.0000 -0.0064
|
||
4 Cl :dxy 0.1368 -0.8999 -0.2092 0.0812 -0.0838 0.0000 -0.3728
|
||
5 Cl :dxy 0.1063 1.5665 0.3799 -0.1513 -0.4693 -0.0000 -2.4280
|
||
6 Cl :dxy 0.9728 0.9779 0.2719 -0.2148 -0.0981 0.0000 -0.6122
|
||
7 Cl :fxyz 0.0003 0.0234 -0.0968 -0.0121 -0.0955 0.0000 0.0638
|
||
8 Cl :fxyz -0.0075 -0.1980 0.9665 0.4181 0.0343 -0.0000 -0.0236
|
||
9 Cl :g500 -0.0168 -0.2907 -0.0693 0.0221 -0.0245 -0.2887 0.4427
|
||
10 Cl :g500 -0.0168 -0.2907 -0.0693 0.0221 -0.0245 0.2887 0.4427
|
||
11 Cl :g500 -0.0143 -0.2912 -0.0764 0.0704 0.7105 0.0000 0.2945
|
||
|
||
Orbital 8 9 10
|
||
1 H :dxy -0.0001 0.0357 -1.2322
|
||
2 H :dxy -0.1163 0.0519 0.6349
|
||
3 H :fxyz 0.0464 1.0018 0.0473
|
||
4 Cl :dxy 0.0191 0.0630 0.0076
|
||
5 Cl :dxy 0.0752 -0.1425 -0.0365
|
||
6 Cl :dxy 0.0394 -0.0435 -0.0680
|
||
7 Cl :fxyz 1.2613 -0.1109 -0.0520
|
||
8 Cl :fxyz -0.7132 0.1772 0.1020
|
||
9 Cl :g500 -0.0236 0.0360 0.0148
|
||
10 Cl :g500 -0.0236 0.0360 0.0148
|
||
11 Cl :g500 0.0355 -0.1239 -0.0338
|
||
|
||
Total CPU time used in SIRIUS : 1.84 seconds
|
||
Total wall time used in SIRIUS : 0.53 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 19:34:52 2020
|
||
Host name : nazare095.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 : 307
|
||
Number of t2 amplitudes : 108108
|
||
Total number of amplitudes in ccsd : 108415
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -460.4105313077589585
|
||
Iter. 1: Coupled cluster CC2 energy : -460.4104862301510366
|
||
Iter. 2: Coupled cluster CC2 energy : -460.4121991338042790
|
||
Iter. 3: Coupled cluster CC2 energy : -460.4124033836907870
|
||
Iter. 4: Coupled cluster CC2 energy : -460.4123589017685845
|
||
Iter. 5: Coupled cluster CC2 energy : -460.4123580366821784
|
||
Iter. 6: Coupled cluster CC2 energy : -460.4123606608166028
|
||
Iter. 7: Coupled cluster CC2 energy : -460.4123604871364250
|
||
Iter. 8: Coupled cluster CC2 energy : -460.4123603754827627
|
||
Iter. 9: Coupled cluster CC2 energy : -460.4123603948744403
|
||
Iter. 10: Coupled cluster CC2 energy : -460.4123603960696869
|
||
|
||
CC2 energy converged to within 0.10D-07 is -460.412360396070
|
||
Final 2-norm of the CC vector function: 3.04459655D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -460.0504024112
|
||
|
||
Total MP2 energy: -460.4105313078
|
||
|
||
Total CC2 energy: -460.4123603961
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 108415
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.173
|
||
Start vector guessed from diagonal
|
||
... selected element no.239
|
||
Start vector guessed from diagonal
|
||
... selected element no.285
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3468191863 9.4374301285
|
||
2 0.4963925382 13.5075280761
|
||
3 0.5229158556 14.2292642550
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -460.065541209817695
|
||
@@ 1 2 -459.915967857862938
|
||
@@ 1 3 -459.889444540514774
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4374 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8264 %
|
||
|
||
Double Excitation Contribution : 3.1736 %
|
||
|
||
||T1||/||T2|| : 5.5236
|
||
|
||
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 | 173 | | 0.943657 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.061868 |
|
||
| 1 1 1 1 | 6 1 5 5 | 178 173 | 15926 | -0.046527 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9468
|
||
|
||
Printed all single excitations greater than 0.196801
|
||
|
||
Printed all double excitations greater than 0.035629
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.5075 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7163 %
|
||
|
||
Double Excitation Contribution : 3.2837 %
|
||
|
||
||T1||/||T2|| : 5.4271
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | 0.674121 |
|
||
| 3 3 | 1 2 | 285 | | -0.674121 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.050974 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | 0.050974 |
|
||
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.046968 |
|
||
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.046968 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9584
|
||
|
||
Printed all single excitations greater than 0.196689
|
||
|
||
Printed all double excitations greater than 0.036242
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2293 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2721 %
|
||
|
||
Double Excitation Contribution : 3.7279 %
|
||
|
||
||T1||/||T2|| : 5.0818
|
||
|
||
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 | 174 | | -0.738969 |
|
||
| 1 1 | 3 5 | 175 | | 0.315407 |
|
||
| 2 2 | 1 2 | 239 | | -0.325012 |
|
||
| 3 3 | 1 2 | 285 | | -0.325012 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | 0.046464 |
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | 0.045171 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | 0.045171 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9290
|
||
|
||
Printed all single excitations greater than 0.196237
|
||
|
||
Printed all double excitations greater than 0.038615
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 216523
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.173
|
||
Start vector guessed from diagonal
|
||
... selected element no.239
|
||
Start vector guessed from diagonal
|
||
... selected element no.285
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1896807730 5.1614763910
|
||
2 0.4636610876 12.6168599982
|
||
3 0.4828129972 13.1380099696
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -460.222679623081945
|
||
@@ 1 2 -459.948699308460050
|
||
@@ 1 3 -459.929547398825832
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.1615 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4948 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1358 % / 0.3694 %
|
||
|
||
||T1||/||T2|| : 14.0331
|
||
|
||
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 | 173 | | 0.939805 |
|
||
| 1 1 | 2 5 | 174 | | -0.265501 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | 0.014922 |
|
||
| 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | -0.014723 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9768
|
||
|
||
|
||
Printed all single excitations greater than 0.199494
|
||
|
||
|
||
Printed all double excitations greater than 0.014216
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.6169 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0511 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3640 % / 0.5849 %
|
||
|
||
||T1||/||T2|| : 10.2168
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | 0.660788 |
|
||
| 2 2 | 2 2 | 240 | | 0.202816 |
|
||
| 3 3 | 1 2 | 285 | | 0.660788 |
|
||
| 3 3 | 2 2 | 286 | | 0.202816 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.025267 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.025267 |
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.028864 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9786
|
||
|
||
|
||
Printed all single excitations greater than 0.199049
|
||
|
||
|
||
Printed all double excitations greater than 0.019482
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1380 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8914 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3224 % / 0.7863 %
|
||
|
||
||T1||/||T2|| : 9.4446
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | -0.668218 |
|
||
| 2 2 | 2 2 | 240 | | -0.202639 |
|
||
| 3 3 | 1 2 | 285 | | 0.668218 |
|
||
| 3 3 | 2 2 | 286 | | 0.202639 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | -0.024897 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.024897 |
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | 0.035175 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9888
|
||
|
||
|
||
Printed all single excitations greater than 0.198888
|
||
|
||
|
||
Printed all double excitations greater than 0.021058
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 101465
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.159
|
||
Start vector guessed from diagonal
|
||
... selected element no.160
|
||
Start vector guessed from diagonal
|
||
... selected element no.161
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1775799786 4.8321970262
|
||
2 0.4241195619 11.5408803485
|
||
3 0.4630667855 12.6006882159
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -460.234780417450793
|
||
@@ 2 2 -459.988240834217606
|
||
@@ 2 3 -459.949293610540565
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.8322 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0700 %
|
||
|
||
Double Excitation Contribution : 4.9300 %
|
||
|
||
||T1||/||T2|| : 4.3914
|
||
|
||
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 | 159 | | 0.948219 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.127668 |
|
||
| 2 2 1 2 | 20 4 3 1 | 66 219 | 48680 | 0.054702 |
|
||
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | -0.045537 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9594
|
||
|
||
Printed all single excitations greater than 0.195008
|
||
|
||
Printed all double excitations greater than 0.044407
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.5409 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3718 %
|
||
|
||
Double Excitation Contribution : 4.6282 %
|
||
|
||
||T1||/||T2|| : 4.5395
|
||
|
||
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 | 160 | | 0.920201 |
|
||
| 1 2 | 3 2 | 161 | | -0.246894 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | -0.054542 |
|
||
| 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | -0.102572 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | -0.077532 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9629
|
||
|
||
Printed all single excitations greater than 0.195317
|
||
|
||
Printed all double excitations greater than 0.043026
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.6007 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7477 %
|
||
|
||
Double Excitation Contribution : 4.2523 %
|
||
|
||
||T1||/||T2|| : 4.7451
|
||
|
||
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 | 160 | | 0.217016 |
|
||
| 1 2 | 3 2 | 161 | | 0.943085 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.041582 |
|
||
| 2 2 1 2 | 10 7 1 1 | 10 222 | 49293 | -0.065713 |
|
||
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.072458 |
|
||
| 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | -0.056279 |
|
||
| 1 2 2 2 | 7 7 1 1 | 122 222 | 49405 | -0.055870 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9768
|
||
|
||
Printed all single excitations greater than 0.195701
|
||
|
||
Printed all double excitations greater than 0.041242
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 202707
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.159
|
||
Start vector guessed from diagonal
|
||
... selected element no.160
|
||
Start vector guessed from diagonal
|
||
... selected element no.161
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1593262280 4.3354872047
|
||
2 0.4088932317 11.1265508282
|
||
3 0.4545620574 12.3692627914
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -460.253034168074294
|
||
@@ 2 2 -460.003467164387246
|
||
@@ 2 3 -459.957798338662428
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3355 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7836 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2268 % / 0.9895 %
|
||
|
||
||T1||/||T2|| : 9.0118
|
||
|
||
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 | 159 | | 0.959349 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.053044 |
|
||
| 2 2 1 2 | 20 4 3 1 | 66 219 | (-) 48680 | -0.025508 |
|
||
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | 0.025356 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9615
|
||
|
||
|
||
Printed all single excitations greater than 0.198780
|
||
|
||
|
||
Printed all double excitations greater than 0.022058
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1266 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6682 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4050 % / 0.9268 %
|
||
|
||
||T1||/||T2|| : 8.6074
|
||
|
||
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 | 160 | | 0.895730 |
|
||
| 1 2 | 3 2 | 161 | | -0.340993 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | 0.025644 |
|
||
| 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.039966 |
|
||
| 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | 0.046500 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.025517 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9611
|
||
|
||
|
||
Printed all single excitations greater than 0.198664
|
||
|
||
|
||
Printed all double excitations greater than 0.023081
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3693 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5060 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4711 % / 1.0229 %
|
||
|
||
||T1||/||T2|| : 8.1200
|
||
|
||
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 | 160 | | 0.299404 |
|
||
| 1 2 | 3 2 | 161 | | 0.924978 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 10 7 1 1 | 10 222 | (+) 49293 | -0.027528 |
|
||
| 2 2 1 2 | 10 7 1 1 | 10 222 | (-) 49293 | 0.032974 |
|
||
| 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | 0.031287 |
|
||
| 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.033512 |
|
||
| 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | 0.031422 |
|
||
| 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | 0.027183 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9751
|
||
|
||
|
||
Printed all single excitations greater than 0.198500
|
||
|
||
|
||
Printed all double excitations greater than 0.024446
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 101465
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.181
|
||
Start vector guessed from diagonal
|
||
... selected element no.182
|
||
Start vector guessed from diagonal
|
||
... selected element no.183
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1775799786 4.8321970262
|
||
2 0.4241195619 11.5408803485
|
||
3 0.4630667855 12.6006882159
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -460.234780417450793
|
||
@@ 3 2 -459.988240834217663
|
||
@@ 3 3 -459.949293610540622
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.8322 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0700 %
|
||
|
||
Double Excitation Contribution : 4.9300 %
|
||
|
||
||T1||/||T2|| : 4.3914
|
||
|
||
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 | 181 | | 0.948219 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | -0.045537 |
|
||
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.127668 |
|
||
| 4 2 2 2 | 4 11 2 2 | 130 249 | 55434 | 0.054702 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9594
|
||
|
||
Printed all single excitations greater than 0.195008
|
||
|
||
Printed all double excitations greater than 0.044407
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.5409 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3718 %
|
||
|
||
Double Excitation Contribution : 4.6282 %
|
||
|
||
||T1||/||T2|| : 4.5395
|
||
|
||
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 | 182 | | 0.920201 |
|
||
| 1 3 | 3 2 | 183 | | -0.246894 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | -0.054542 |
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | -0.077532 |
|
||
| 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | -0.102572 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9629
|
||
|
||
Printed all single excitations greater than 0.195317
|
||
|
||
Printed all double excitations greater than 0.043026
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.6007 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7477 %
|
||
|
||
Double Excitation Contribution : 4.2523 %
|
||
|
||
||T1||/||T2|| : 4.7451
|
||
|
||
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 | 182 | | 0.217016 |
|
||
| 1 3 | 3 2 | 183 | | 0.943085 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 5 14 4 2 | 74 252 | 56047 | -0.065713 |
|
||
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.041582 |
|
||
| 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | -0.056279 |
|
||
| 1 2 3 2 | 3 14 1 2 | 140 252 | 56113 | -0.055870 |
|
||
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.072458 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9768
|
||
|
||
Printed all single excitations greater than 0.195701
|
||
|
||
Printed all double excitations greater than 0.041242
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 202707
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.181
|
||
Start vector guessed from diagonal
|
||
... selected element no.182
|
||
Start vector guessed from diagonal
|
||
... selected element no.183
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1593262280 4.3354872047
|
||
2 0.4088932317 11.1265508282
|
||
3 0.4545620574 12.3692627914
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -460.253034168074350
|
||
@@ 3 2 -460.003467164387303
|
||
@@ 3 3 -459.957798338662485
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3355 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7836 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2268 % / 0.9895 %
|
||
|
||
||T1||/||T2|| : 9.0118
|
||
|
||
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 | 181 | | 0.959349 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | 0.025356 |
|
||
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.053044 |
|
||
| 4 2 2 2 | 4 11 2 2 | 130 249 | (-) 55434 | -0.025508 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9615
|
||
|
||
|
||
Printed all single excitations greater than 0.198780
|
||
|
||
|
||
Printed all double excitations greater than 0.022058
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1266 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6682 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4050 % / 0.9268 %
|
||
|
||
||T1||/||T2|| : 8.6074
|
||
|
||
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 | 182 | | 0.895730 |
|
||
| 1 3 | 3 2 | 183 | | -0.340993 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | 0.025644 |
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.025517 |
|
||
| 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.039966 |
|
||
| 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | 0.046500 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9611
|
||
|
||
|
||
Printed all single excitations greater than 0.198664
|
||
|
||
|
||
Printed all double excitations greater than 0.023081
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3693 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5060 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4711 % / 1.0229 %
|
||
|
||
||T1||/||T2|| : 8.1200
|
||
|
||
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 | 182 | | 0.299404 |
|
||
| 1 3 | 3 2 | 183 | | 0.924978 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 5 14 4 2 | 74 252 | (+) 56047 | -0.027528 |
|
||
| 3 2 1 2 | 5 14 4 2 | 74 252 | (-) 56047 | 0.032974 |
|
||
| 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.033512 |
|
||
| 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | 0.031422 |
|
||
| 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | 0.027183 |
|
||
| 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | 0.031287 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9751
|
||
|
||
|
||
Printed all single excitations greater than 0.198500
|
||
|
||
|
||
Printed all double excitations greater than 0.024446
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 95005
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.125
|
||
Start vector guessed from diagonal
|
||
... selected element no. 79
|
||
Start vector guessed from diagonal
|
||
... selected element no.126
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4963924442 13.5075255176
|
||
2 0.4985712635 13.5668142064
|
||
3 0.5487440202 14.9320843660
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -459.915967951886046
|
||
@@ 4 2 -459.913789132598765
|
||
@@ 4 3 -459.863616375891240
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.5075 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2232 %
|
||
|
||
Double Excitation Contribution : 3.7768 %
|
||
|
||
||T1||/||T2|| : 5.0475
|
||
|
||
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 | 125 | | 0.672410 |
|
||
| 3 2 | 1 2 | 79 | | 0.672391 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.050837 |
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.050186 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.043511 |
|
||
| 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | -0.050840 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.043512 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.050187 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9582
|
||
|
||
Printed all single excitations greater than 0.196187
|
||
|
||
Printed all double excitations greater than 0.038868
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.5668 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3543 %
|
||
|
||
Double Excitation Contribution : 3.6457 %
|
||
|
||
||T1||/||T2|| : 5.1409
|
||
|
||
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 | 125 | | -0.665162 |
|
||
| 3 2 | 1 2 | 79 | | 0.665164 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.050858 |
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.040991 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.040991 |
|
||
| 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | 0.050858 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.040991 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.040991 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9470
|
||
|
||
Printed all single excitations greater than 0.196320
|
||
|
||
Printed all double excitations greater than 0.038188
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9321 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6291 %
|
||
|
||
Double Excitation Contribution : 3.3709 %
|
||
|
||
||T1||/||T2|| : 5.3541
|
||
|
||
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 | 126 | | 0.657638 |
|
||
| 3 2 | 2 2 | 80 | | -0.657668 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 38 3 4 | 24 167 | 74155 | 0.043548 |
|
||
| 4 3 1 3 | 1 2 4 1 | 34 263 | 88277 | -0.043546 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9321
|
||
|
||
Printed all single excitations greater than 0.196600
|
||
|
||
Printed all double excitations greater than 0.036720
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 189863
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.125
|
||
Start vector guessed from diagonal
|
||
... selected element no. 79
|
||
Start vector guessed from diagonal
|
||
... selected element no.126
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4828121989 13.1379882467
|
||
2 0.5000825940 13.6079396008
|
||
3 0.5279212006 14.3654666221
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -459.929548197125428
|
||
@@ 4 2 -459.912277802117330
|
||
@@ 4 3 -459.884439195468701
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1380 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8913 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3224 % / 0.7863 %
|
||
|
||
||T1||/||T2|| : 9.4445
|
||
|
||
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 | 125 | | 0.668213 |
|
||
| 2 3 | 2 2 | 126 | | 0.202650 |
|
||
| 3 2 | 1 2 | 79 | | 0.668218 |
|
||
| 3 2 | 2 2 | 80 | | 0.202660 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 11 36 1 4 | 11 165 | (-) 73848 | 0.024891 |
|
||
| 4 2 1 2 | 10 23 2 2 | 21 261 | (-) 87970 | 0.024893 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9881
|
||
|
||
|
||
Printed all single excitations greater than 0.198888
|
||
|
||
|
||
Printed all double excitations greater than 0.021059
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6079 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7438 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3431 % / 0.9131 %
|
||
|
||
||T1||/||T2|| : 8.8660
|
||
|
||
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 | 125 | | 0.676271 |
|
||
| 3 2 | 1 2 | 79 | | -0.676270 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 11 36 1 4 | 11 165 | (-) 73848 | -0.025830 |
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.024257 |
|
||
| 4 2 1 2 | 10 23 2 2 | 21 261 | (-) 87970 | 0.025831 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.024256 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9577
|
||
|
||
|
||
Printed all single excitations greater than 0.198740
|
||
|
||
|
||
Printed all double excitations greater than 0.022416
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3655 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0392 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2725 % / 0.6883 %
|
||
|
||
||T1||/||T2|| : 10.1530
|
||
|
||
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 | 125 | | -0.201662 |
|
||
| 2 3 | 2 2 | 126 | | 0.654277 |
|
||
| 3 2 | 1 2 | 79 | | -0.201683 |
|
||
| 3 2 | 2 2 | 80 | | 0.654319 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 38 3 4 | 24 167 | (+) 74155 | -0.020577 |
|
||
| 4 1 1 1 | 2 38 3 4 | 24 167 | (-) 74155 | 0.020053 |
|
||
| 4 3 1 3 | 1 2 4 1 | 34 263 | (+) 88277 | -0.020579 |
|
||
| 4 3 1 3 | 1 2 4 1 | 34 263 | (-) 88277 | 0.020056 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9691
|
||
|
||
|
||
Printed all single excitations greater than 0.199037
|
||
|
||
|
||
Printed all double excitations greater than 0.019604
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 307
|
||
Number of t2 amplitudes : 108108
|
||
Total number of amplitudes in ccsd : 108415
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -460.4123603960696869
|
||
Iter. 1: Coupled cluster CCSD energy : -460.4211997771390656
|
||
Iter. 2: Coupled cluster CCSD energy : -460.4276755450488281
|
||
Iter. 3: Coupled cluster CCSD energy : -460.4275787321120674
|
||
Iter. 4: Coupled cluster CCSD energy : -460.4275679337532097
|
||
Iter. 5: Coupled cluster CCSD energy : -460.4275922777238179
|
||
Iter. 6: Coupled cluster CCSD energy : -460.4275958798848478
|
||
Iter. 7: Coupled cluster CCSD energy : -460.4275948207807119
|
||
Iter. 8: Coupled cluster CCSD energy : -460.4275955035377592
|
||
Iter. 9: Coupled cluster CCSD energy : -460.4275954393817187
|
||
Iter. 10: Coupled cluster CCSD energy : -460.4275953945656283
|
||
Iter. 11: Coupled cluster CCSD energy : -460.4275953976531923
|
||
|
||
CCSD energy converged to within 0.10D-07 is -460.427595397653
|
||
Final 2-norm of the CC vector function: 7.29811196D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -460.0504024112
|
||
|
||
Total RSTAR energy: -460.4123603961
|
||
|
||
Total CCSD energy: -460.4275953977
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 108415
|
||
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 0.3447774906 9.3818727635
|
||
2 0.4940198237 13.4429632296
|
||
3 0.5203817228 14.1603069936
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -460.082817907059166
|
||
@@ 1 2 -459.933575573970529
|
||
@@ 1 3 -459.907213674902323
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3819 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4870 %
|
||
|
||
Double Excitation Contribution : 5.5130 %
|
||
|
||
||T1||/||T2|| : 4.1399
|
||
|
||
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 | 173 | | 0.926169 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.116454 |
|
||
| 1 1 1 1 | 2 1 5 5 | 174 173 | 15224 | 0.056963 |
|
||
| 1 1 1 1 | 4 1 5 5 | 176 173 | 15573 | 0.047118 |
|
||
| 1 1 1 1 | 6 1 5 5 | 178 173 | 15926 | -0.054671 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9380
|
||
|
||
Printed all single excitations greater than 0.194409
|
||
|
||
Printed all double excitations greater than 0.046960
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.4430 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6466 %
|
||
|
||
Double Excitation Contribution : 4.3534 %
|
||
|
||
||T1||/||T2|| : 4.6873
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | 0.670325 |
|
||
| 3 3 | 1 2 | 285 | | -0.670325 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.055641 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | 0.055641 |
|
||
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.049814 |
|
||
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.049814 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9538
|
||
|
||
Printed all single excitations greater than 0.195598
|
||
|
||
Printed all double excitations greater than 0.041730
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1603 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.7449 %
|
||
|
||
Double Excitation Contribution : 6.2551 %
|
||
|
||
||T1||/||T2|| : 3.8713
|
||
|
||
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 | 174 | | -0.765556 |
|
||
| 1 1 | 3 5 | 175 | | 0.316953 |
|
||
| 2 2 | 1 2 | 239 | | -0.267166 |
|
||
| 3 3 | 1 2 | 285 | | -0.267166 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.066919 |
|
||
| 1 1 1 1 | 2 1 5 5 | 174 173 | 15224 | 0.085051 |
|
||
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | 0.074139 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9201
|
||
|
||
Printed all single excitations greater than 0.193644
|
||
|
||
Printed all double excitations greater than 0.050020
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 216523
|
||
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 0.1890694992 5.1448427849
|
||
2 0.4619982831 12.5716127861
|
||
3 0.4809478965 13.0872579973
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -460.238525898461660
|
||
@@ 1 2 -459.965597114539889
|
||
@@ 1 3 -459.946647501128666
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.1448 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3340 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1402 % / 0.5257 %
|
||
|
||
||T1||/||T2|| : 12.2129
|
||
|
||
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 | 173 | | 0.938396 |
|
||
| 1 1 | 2 5 | 174 | | -0.267445 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | 0.016806 |
|
||
| 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | -0.017981 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9761
|
||
|
||
|
||
Printed all single excitations greater than 0.199333
|
||
|
||
|
||
Printed all double excitations greater than 0.016322
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.5716 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8773 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3384 % / 0.7843 %
|
||
|
||
||T1||/||T2|| : 9.3847
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | 0.656482 |
|
||
| 2 2 | 2 2 | 240 | | 0.213288 |
|
||
| 3 3 | 1 2 | 285 | | 0.656482 |
|
||
| 3 3 | 2 2 | 286 | | 0.213288 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.029255 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.029255 |
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.027917 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9775
|
||
|
||
|
||
Printed all single excitations greater than 0.198874
|
||
|
||
|
||
Printed all double excitations greater than 0.021191
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0873 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7103 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2553 % / 1.0344 %
|
||
|
||
||T1||/||T2|| : 8.7487
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | -0.666876 |
|
||
| 2 2 | 2 2 | 240 | | -0.203573 |
|
||
| 3 3 | 1 2 | 285 | | 0.666876 |
|
||
| 3 3 | 2 2 | 286 | | 0.203573 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | -0.028900 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.028900 |
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | 0.035282 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9875
|
||
|
||
|
||
Printed all single excitations greater than 0.198706
|
||
|
||
|
||
Printed all double excitations greater than 0.022713
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 101465
|
||
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 0.1707185825 4.6454889400
|
||
2 0.4238770411 11.5342810242
|
||
3 0.4644583509 12.6385546352
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -460.256876815158762
|
||
@@ 2 2 -460.003718356515549
|
||
@@ 2 3 -459.963137046776808
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.6455 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.8758 %
|
||
|
||
Double Excitation Contribution : 9.1242 %
|
||
|
||
||T1||/||T2|| : 3.1559
|
||
|
||
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 | 159 | | 0.923341 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.202052 |
|
||
| 2 2 1 2 | 20 4 3 1 | 66 219 | 48680 | 0.080330 |
|
||
| 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | 0.061152 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9506
|
||
|
||
Printed all single excitations greater than 0.190658
|
||
|
||
Printed all double excitations greater than 0.060412
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.5343 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1866 %
|
||
|
||
Double Excitation Contribution : 5.8134 %
|
||
|
||
||T1||/||T2|| : 4.0251
|
||
|
||
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 | 160 | | 0.888193 |
|
||
| 1 2 | 3 2 | 161 | | -0.314464 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | -0.110963 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | -0.074051 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9516
|
||
|
||
Printed all single excitations greater than 0.194100
|
||
|
||
Printed all double excitations greater than 0.048222
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.6386 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0684 %
|
||
|
||
Double Excitation Contribution : 4.9316 %
|
||
|
||
||T1||/||T2|| : 4.3906
|
||
|
||
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 | 160 | | 0.272685 |
|
||
| 1 2 | 3 2 | 161 | | 0.918687 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 10 7 1 1 | 10 222 | 49293 | -0.062908 |
|
||
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.071868 |
|
||
| 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | -0.064978 |
|
||
| 1 2 2 2 | 7 7 1 1 | 122 222 | 49405 | -0.050758 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9666
|
||
|
||
Printed all single excitations greater than 0.195006
|
||
|
||
Printed all double excitations greater than 0.044414
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 202707
|
||
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 0.1552121025 4.2235361564
|
||
2 0.4078895189 11.0992384133
|
||
3 0.4565581245 12.4235785402
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -460.272383295109080
|
||
@@ 2 2 -460.019705878777984
|
||
@@ 2 3 -459.971037273142713
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.2235 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9350 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1629 % / 1.9022 %
|
||
|
||
||T1||/||T2|| : 6.8866
|
||
|
||
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 | 159 | | 0.952157 |
|
||
| 1 2 | 2 2 | 160 | | -0.205764 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.088541 |
|
||
| 2 2 1 2 | 20 4 3 1 | 66 219 | (-) 48680 | -0.039631 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9790
|
||
|
||
|
||
Printed all single excitations greater than 0.197924
|
||
|
||
|
||
Printed all double excitations greater than 0.028740
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0992 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4137 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3150 % / 1.2713 %
|
||
|
||
||T1||/||T2|| : 7.8765
|
||
|
||
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 | 160 | | 0.868336 |
|
||
| 1 2 | 3 2 | 161 | | -0.395357 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.031681 |
|
||
| 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | 0.055377 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9562
|
||
|
||
|
||
Printed all single excitations greater than 0.198407
|
||
|
||
|
||
Printed all double excitations greater than 0.025190
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4236 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4859 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3303 % / 1.1839 %
|
||
|
||
||T1||/||T2|| : 8.0650
|
||
|
||
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 | 160 | | 0.342366 |
|
||
| 1 2 | 3 2 | 161 | | 0.900651 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 10 7 1 1 | 10 222 | (-) 49293 | 0.031486 |
|
||
| 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | 0.031157 |
|
||
| 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.027166 |
|
||
| 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | 0.035311 |
|
||
| 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | 0.025260 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9659
|
||
|
||
|
||
Printed all single excitations greater than 0.198480
|
||
|
||
|
||
Printed all double excitations greater than 0.024610
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 101465
|
||
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 0.1707185825 4.6454889400
|
||
2 0.4238770411 11.5342810242
|
||
3 0.4644583509 12.6385546352
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -460.256876815158705
|
||
@@ 3 2 -460.003718356515435
|
||
@@ 3 3 -459.963137046776637
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.6455 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.8758 %
|
||
|
||
Double Excitation Contribution : 9.1242 %
|
||
|
||
||T1||/||T2|| : 3.1559
|
||
|
||
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 | 181 | | 0.923341 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.202052 |
|
||
| 4 2 2 2 | 4 11 2 2 | 130 249 | 55434 | 0.080330 |
|
||
| 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | 0.061152 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9506
|
||
|
||
Printed all single excitations greater than 0.190658
|
||
|
||
Printed all double excitations greater than 0.060412
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.5343 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1866 %
|
||
|
||
Double Excitation Contribution : 5.8134 %
|
||
|
||
||T1||/||T2|| : 4.0251
|
||
|
||
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 | 182 | | 0.888193 |
|
||
| 1 3 | 3 2 | 183 | | -0.314464 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | -0.074051 |
|
||
| 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | -0.110963 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9516
|
||
|
||
Printed all single excitations greater than 0.194100
|
||
|
||
Printed all double excitations greater than 0.048222
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.6386 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0684 %
|
||
|
||
Double Excitation Contribution : 4.9316 %
|
||
|
||
||T1||/||T2|| : 4.3906
|
||
|
||
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 | 182 | | 0.272685 |
|
||
| 1 3 | 3 2 | 183 | | 0.918687 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 5 14 4 2 | 74 252 | 56047 | -0.062908 |
|
||
| 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | -0.064978 |
|
||
| 1 2 3 2 | 3 14 1 2 | 140 252 | 56113 | -0.050758 |
|
||
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.071868 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9666
|
||
|
||
Printed all single excitations greater than 0.195006
|
||
|
||
Printed all double excitations greater than 0.044414
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 202707
|
||
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 0.1552121025 4.2235361564
|
||
2 0.4078895189 11.0992384133
|
||
3 0.4565581245 12.4235785402
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -460.272383295108966
|
||
@@ 3 2 -460.019705878777870
|
||
@@ 3 3 -459.971037273142542
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.2235 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9350 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1629 % / 1.9022 %
|
||
|
||
||T1||/||T2|| : 6.8866
|
||
|
||
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 | 181 | | 0.952157 |
|
||
| 1 3 | 2 2 | 182 | | -0.205764 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.088541 |
|
||
| 4 2 2 2 | 4 11 2 2 | 130 249 | (-) 55434 | -0.039631 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9790
|
||
|
||
|
||
Printed all single excitations greater than 0.197924
|
||
|
||
|
||
Printed all double excitations greater than 0.028740
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0992 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4137 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3150 % / 1.2713 %
|
||
|
||
||T1||/||T2|| : 7.8765
|
||
|
||
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 | 182 | | 0.868336 |
|
||
| 1 3 | 3 2 | 183 | | -0.395357 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.031681 |
|
||
| 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | 0.055377 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9562
|
||
|
||
|
||
Printed all single excitations greater than 0.198407
|
||
|
||
|
||
Printed all double excitations greater than 0.025190
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4236 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4859 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3303 % / 1.1839 %
|
||
|
||
||T1||/||T2|| : 8.0650
|
||
|
||
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 | 182 | | 0.342366 |
|
||
| 1 3 | 3 2 | 183 | | 0.900651 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 5 14 4 2 | 74 252 | (-) 56047 | 0.031486 |
|
||
| 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.027166 |
|
||
| 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | 0.035311 |
|
||
| 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | 0.025260 |
|
||
| 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | 0.031157 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9659
|
||
|
||
|
||
Printed all single excitations greater than 0.198480
|
||
|
||
|
||
Printed all double excitations greater than 0.024610
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 95005
|
||
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 0.4940199602 13.4429669436
|
||
2 0.4959699861 13.4960298497
|
||
3 0.5447012297 14.8220744398
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -459.933575437481750
|
||
@@ 4 2 -459.931625411506104
|
||
@@ 4 3 -459.882894167998870
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.4430 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1032 %
|
||
|
||
Double Excitation Contribution : 4.8968 %
|
||
|
||
||T1||/||T2|| : 4.4070
|
||
|
||
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 | 125 | | 0.668417 |
|
||
| 3 2 | 1 2 | 79 | | 0.668417 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.055484 |
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.054907 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.044438 |
|
||
| 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | -0.055484 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.044438 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.054907 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9538
|
||
|
||
Printed all single excitations greater than 0.195042
|
||
|
||
Printed all double excitations greater than 0.044257
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.4960 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2588 %
|
||
|
||
Double Excitation Contribution : 4.7412 %
|
||
|
||
||T1||/||T2|| : 4.4824
|
||
|
||
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 | 125 | | -0.660855 |
|
||
| 3 2 | 1 2 | 79 | | 0.660855 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.055873 |
|
||
| 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | 0.055873 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9379
|
||
|
||
Printed all single excitations greater than 0.195201
|
||
|
||
Printed all double excitations greater than 0.043548
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.8221 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3789 %
|
||
|
||
Double Excitation Contribution : 4.6211 %
|
||
|
||
||T1||/||T2|| : 4.5431
|
||
|
||
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 | 126 | | 0.650314 |
|
||
| 3 2 | 2 2 | 80 | | -0.650342 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 4 4 | 71 70 | 15458 | -0.008804 |
|
||
| 3 2 1 1 | 1 2 4 4 | 70 71 | 15680 | 0.008805 |
|
||
| 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | -0.009691 |
|
||
| 3 2 1 1 | 3 2 5 4 | 95 71 | 15705 | 0.011144 |
|
||
| 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | -0.009797 |
|
||
| 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | 0.009689 |
|
||
| 3 2 1 1 | 2 3 4 5 | 71 95 | 21033 | -0.011143 |
|
||
| 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | 0.009797 |
|
||
| 1 2 3 1 | 22 2 1 4 | 159 71 | 15769 | 0.012063 |
|
||
| 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | 0.032657 |
|
||
| 1 2 3 1 | 27 2 1 4 | 164 71 | 15774 | -0.015828 |
|
||
| 1 2 3 1 | 33 2 1 4 | 170 71 | 15780 | 0.015454 |
|
||
| 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | -0.032657 |
|
||
| 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | 0.015454 |
|
||
| 1 2 3 1 | 26 3 1 4 | 163 72 | 15996 | -0.009966 |
|
||
| 1 2 3 1 | 33 3 2 4 | 213 72 | 16046 | 0.009966 |
|
||
| 1 2 3 1 | 34 2 1 5 | 171 94 | 20910 | 0.016075 |
|
||
| 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | 0.016075 |
|
||
| 1 2 3 1 | 22 3 1 5 | 159 95 | 21121 | 0.016036 |
|
||
| 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | 0.032656 |
|
||
| 3 1 1 2 | 3 12 4 1 | 72 127 | 28170 | -0.009966 |
|
||
| 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | -0.015453 |
|
||
| 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | -0.016075 |
|
||
| 3 1 1 2 | 2 23 4 2 | 71 181 | 40211 | -0.012062 |
|
||
| 3 1 1 2 | 3 23 5 2 | 95 181 | 40235 | -0.016035 |
|
||
| 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | 0.032656 |
|
||
| 3 1 1 2 | 3 27 4 2 | 72 185 | 41104 | -0.009966 |
|
||
| 3 1 1 2 | 2 28 4 2 | 71 186 | 41326 | 0.015828 |
|
||
| 3 1 1 2 | 2 34 4 2 | 71 192 | 42664 | 0.015453 |
|
||
| 3 1 1 2 | 2 35 5 2 | 94 193 | 42910 | 0.016075 |
|
||
| 1 1 3 2 | 22 12 1 1 | 159 127 | 28257 | -0.031550 |
|
||
| 1 1 3 2 | 24 12 1 1 | 161 127 | 28259 | 0.010587 |
|
||
| 1 1 3 2 | 25 12 1 1 | 162 127 | 28260 | 0.010328 |
|
||
| 1 1 3 2 | 32 12 1 1 | 169 127 | 28267 | 0.009709 |
|
||
| 1 1 3 2 | 22 13 1 1 | 159 128 | 28480 | 0.011147 |
|
||
| 1 1 3 2 | 26 23 1 2 | 163 181 | 40303 | -0.031549 |
|
||
| 1 1 3 2 | 33 23 1 2 | 170 181 | 40310 | -0.011147 |
|
||
| 1 1 3 2 | 33 23 2 2 | 213 181 | 40353 | 0.031549 |
|
||
| 1 1 3 2 | 34 23 2 2 | 214 181 | 40354 | -0.011147 |
|
||
| 1 1 3 2 | 26 25 1 2 | 163 183 | 40749 | 0.010587 |
|
||
| 1 1 3 2 | 33 25 2 2 | 213 183 | 40799 | -0.010586 |
|
||
| 1 1 3 2 | 26 26 1 2 | 163 184 | 40972 | 0.010328 |
|
||
| 1 1 3 2 | 33 26 2 2 | 213 184 | 41022 | -0.010328 |
|
||
| 1 1 3 2 | 22 27 1 2 | 159 185 | 41191 | -0.031550 |
|
||
| 1 1 3 2 | 24 27 1 2 | 161 185 | 41193 | 0.010587 |
|
||
| 1 1 3 2 | 25 27 1 2 | 162 185 | 41194 | 0.010328 |
|
||
| 1 1 3 2 | 32 27 1 2 | 169 185 | 41201 | 0.009709 |
|
||
| 1 1 3 2 | 26 33 1 2 | 163 191 | 42533 | 0.009709 |
|
||
| 1 1 3 2 | 33 33 2 2 | 213 191 | 42583 | -0.009709 |
|
||
| 1 1 3 2 | 22 34 1 2 | 159 192 | 42752 | -0.011147 |
|
||
| 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | 0.010236 |
|
||
| 4 1 1 1 | 2 36 2 4 | 13 165 | 73850 | -0.010641 |
|
||
| 4 1 1 1 | 2 38 3 4 | 24 167 | 74155 | 0.040782 |
|
||
| 4 1 1 1 | 3 38 3 4 | 25 167 | 74156 | -0.017470 |
|
||
| 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | -0.017966 |
|
||
| 4 1 1 1 | 8 38 3 4 | 30 167 | 74161 | -0.008963 |
|
||
| 4 1 1 1 | 9 38 3 4 | 31 167 | 74162 | -0.009831 |
|
||
| 4 1 1 1 | 3 38 4 4 | 36 167 | 74167 | 0.010236 |
|
||
| 4 1 1 1 | 4 40 4 4 | 37 169 | 74462 | 0.028506 |
|
||
| 4 1 1 1 | 5 40 4 4 | 38 169 | 74463 | -0.010759 |
|
||
| 4 1 1 1 | 7 40 4 4 | 40 169 | 74465 | -0.008659 |
|
||
| 4 1 1 1 | 7 2 3 5 | 29 174 | 75189 | 0.010393 |
|
||
| 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | 0.015275 |
|
||
| 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | 0.020890 |
|
||
| 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | -0.011253 |
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.014840 |
|
||
| 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | 0.036875 |
|
||
| 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.018194 |
|
||
| 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | -0.015275 |
|
||
| 3 1 2 1 | 11 5 2 5 | 89 177 | 75690 | -0.010575 |
|
||
| 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | -0.020890 |
|
||
| 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | 0.011253 |
|
||
| 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | -0.010236 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.014840 |
|
||
| 2 1 3 1 | 23 36 1 4 | 124 165 | 73961 | 0.011038 |
|
||
| 2 1 3 1 | 4 37 2 4 | 128 166 | 74112 | 0.015663 |
|
||
| 2 1 3 1 | 6 37 2 4 | 130 166 | 74114 | -0.011722 |
|
||
| 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | 0.020891 |
|
||
| 2 1 3 1 | 9 37 2 4 | 133 166 | 74117 | -0.011009 |
|
||
| 2 1 3 1 | 10 37 2 4 | 134 166 | 74118 | 0.009082 |
|
||
| 2 1 3 1 | 15 37 2 4 | 139 166 | 74123 | 0.011253 |
|
||
| 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | 0.021864 |
|
||
| 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.013190 |
|
||
| 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | 0.015275 |
|
||
| 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | -0.015275 |
|
||
| 4 2 1 2 | 1 23 3 2 | 23 261 | 87972 | 0.010640 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.014839 |
|
||
| 3 2 2 2 | 10 23 2 2 | 88 261 | 88037 | -0.011037 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.014839 |
|
||
| 4 3 1 3 | 2 2 1 1 | 2 263 | 88245 | 0.011253 |
|
||
| 4 3 1 3 | 1 2 4 1 | 34 263 | 88277 | -0.040779 |
|
||
| 4 3 1 3 | 2 2 4 1 | 35 263 | 88278 | 0.017469 |
|
||
| 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | 0.017965 |
|
||
| 4 3 1 3 | 7 2 4 1 | 40 263 | 88283 | 0.008962 |
|
||
| 4 3 1 3 | 8 2 4 1 | 41 263 | 88284 | 0.009830 |
|
||
| 4 3 1 3 | 2 2 5 1 | 46 263 | 88289 | 0.010236 |
|
||
| 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.018193 |
|
||
| 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | 0.015275 |
|
||
| 4 3 1 3 | 3 4 5 1 | 47 265 | 88584 | -0.028505 |
|
||
| 4 3 1 3 | 4 4 5 1 | 48 265 | 88585 | 0.010759 |
|
||
| 4 3 1 3 | 6 4 5 1 | 50 265 | 88587 | 0.008659 |
|
||
| 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | -0.015275 |
|
||
| 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | 0.015275 |
|
||
| 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | -0.021863 |
|
||
| 3 3 2 3 | 21 12 2 1 | 99 273 | 89812 | 0.010574 |
|
||
| 2 3 3 3 | 14 1 2 1 | 138 262 | 88234 | -0.015663 |
|
||
| 2 3 3 3 | 16 1 2 1 | 140 262 | 88236 | 0.011722 |
|
||
| 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | 0.020890 |
|
||
| 2 3 3 3 | 19 1 2 1 | 143 262 | 88239 | 0.011009 |
|
||
| 2 3 3 3 | 20 1 2 1 | 144 262 | 88240 | -0.009082 |
|
||
| 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.013189 |
|
||
| 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | -0.015275 |
|
||
| 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | -0.036873 |
|
||
| 2 3 3 3 | 16 8 2 1 | 140 269 | 89265 | -0.010393 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9378
|
||
|
||
Printed all single excitations greater than 0.195324
|
||
|
||
Printed all double excitations greater than 0.008599
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 189863
|
||
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 0.4809489249 13.0872859818
|
||
2 0.4972824305 13.5317432773
|
||
3 0.5247870369 14.2801816896
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -459.946646472717873
|
||
@@ 4 2 -459.930312967149746
|
||
@@ 4 3 -459.902808360747827
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0873 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7104 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2552 % / 1.0344 %
|
||
|
||
||T1||/||T2|| : 8.7489
|
||
|
||
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 | 125 | | 0.666875 |
|
||
| 2 3 | 2 2 | 126 | | 0.203570 |
|
||
| 3 2 | 1 2 | 79 | | 0.666875 |
|
||
| 3 2 | 2 2 | 80 | | 0.203570 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 11 36 1 4 | 11 165 | (-) 73848 | 0.028902 |
|
||
| 4 2 1 2 | 10 23 2 2 | 21 261 | (-) 87970 | 0.028902 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9869
|
||
|
||
|
||
Printed all single excitations greater than 0.198706
|
||
|
||
|
||
Printed all double excitations greater than 0.022712
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.5317 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5296 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2628 % / 1.2076 %
|
||
|
||
||T1||/||T2|| : 8.1860
|
||
|
||
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 | 125 | | 0.676467 |
|
||
| 3 2 | 1 2 | 79 | | -0.676467 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 11 36 1 4 | 11 165 | (-) 73848 | -0.028828 |
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.026474 |
|
||
| 4 2 1 2 | 10 23 2 2 | 21 261 | (-) 87970 | 0.028828 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.026474 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9583
|
||
|
||
|
||
Printed all single excitations greater than 0.198524
|
||
|
||
|
||
Printed all double excitations greater than 0.024252
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2802 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7845 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2014 % / 1.0142 %
|
||
|
||
||T1||/||T2|| : 9.0148
|
||
|
||
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 | 125 | | -0.202343 |
|
||
| 2 3 | 2 2 | 126 | | 0.651035 |
|
||
| 3 2 | 1 2 | 79 | | -0.202344 |
|
||
| 3 2 | 2 2 | 80 | | 0.651035 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | -0.005126 |
|
||
| 3 2 1 1 | 3 2 5 4 | 95 71 | (-) 15705 | 0.005396 |
|
||
| 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | -0.004898 |
|
||
| 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | 0.005126 |
|
||
| 3 2 1 1 | 2 3 4 5 | 71 95 | (-) 21033 | -0.005396 |
|
||
| 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | 0.004898 |
|
||
| 1 2 3 1 | 22 1 1 4 | 159 70 | (-) 15546 | -0.004622 |
|
||
| 1 2 3 1 | 22 2 1 4 | 159 71 | (-) 15769 | 0.005338 |
|
||
| 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | 0.009553 |
|
||
| 1 2 3 1 | 33 2 1 4 | 170 71 | (-) 15780 | 0.006516 |
|
||
| 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | 0.005788 |
|
||
| 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | -0.016379 |
|
||
| 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | 0.007848 |
|
||
| 1 2 3 1 | 33 3 2 4 | 213 72 | (-) 16046 | 0.005308 |
|
||
| 1 2 3 1 | 22 1 1 5 | 159 93 | (-) 20675 | -0.005693 |
|
||
| 1 2 3 1 | 22 2 1 5 | 159 94 | (-) 20898 | 0.015052 |
|
||
| 1 2 3 1 | 25 2 1 5 | 162 94 | (-) 20901 | -0.004554 |
|
||
| 1 2 3 1 | 30 2 1 5 | 167 94 | (-) 20906 | 0.004677 |
|
||
| 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | 0.007642 |
|
||
| 1 2 3 1 | 22 3 1 5 | 159 95 | (-) 21121 | -0.012532 |
|
||
| 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | 0.005788 |
|
||
| 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | 0.016379 |
|
||
| 3 1 1 2 | 3 12 4 1 | 72 127 | (-) 28170 | -0.005308 |
|
||
| 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | -0.007848 |
|
||
| 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | -0.007642 |
|
||
| 3 1 1 2 | 1 23 4 2 | 70 181 | (-) 40210 | 0.004622 |
|
||
| 3 1 1 2 | 2 23 4 2 | 71 181 | (-) 40211 | -0.005338 |
|
||
| 3 1 1 2 | 1 23 5 2 | 93 181 | (-) 40233 | 0.005693 |
|
||
| 3 1 1 2 | 2 23 5 2 | 94 181 | (-) 40234 | -0.015052 |
|
||
| 3 1 1 2 | 3 23 5 2 | 95 181 | (-) 40235 | 0.012532 |
|
||
| 3 1 1 2 | 2 26 5 2 | 94 184 | (-) 40903 | 0.004554 |
|
||
| 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | 0.009553 |
|
||
| 3 1 1 2 | 2 31 5 2 | 94 189 | (-) 42018 | -0.004677 |
|
||
| 3 1 1 2 | 2 34 4 2 | 71 192 | (-) 42664 | 0.006516 |
|
||
| 1 1 3 2 | 34 12 1 1 | 171 127 | (-) 28269 | -0.005087 |
|
||
| 1 1 3 2 | 26 23 1 2 | 163 181 | (-) 40303 | 0.017760 |
|
||
| 1 1 3 2 | 33 23 1 2 | 170 181 | (-) 40310 | 0.006011 |
|
||
| 1 1 3 2 | 26 25 1 2 | 163 183 | (-) 40749 | -0.005523 |
|
||
| 1 1 3 2 | 26 26 1 2 | 163 184 | (-) 40972 | -0.005736 |
|
||
| 1 1 3 2 | 22 27 1 2 | 159 185 | (+) 41191 | 0.004847 |
|
||
| 1 1 3 2 | 22 27 1 2 | 159 185 | (-) 41191 | 0.017760 |
|
||
| 1 1 3 2 | 24 27 1 2 | 161 185 | (+) 41193 | -0.006305 |
|
||
| 1 1 3 2 | 24 27 1 2 | 161 185 | (-) 41193 | -0.005524 |
|
||
| 1 1 3 2 | 25 27 1 2 | 162 185 | (-) 41194 | -0.005736 |
|
||
| 1 1 3 2 | 32 27 1 2 | 169 185 | (-) 41201 | -0.005168 |
|
||
| 1 1 3 2 | 26 33 1 2 | 163 191 | (-) 42533 | -0.005168 |
|
||
| 1 1 3 2 | 22 34 1 2 | 159 192 | (-) 42752 | 0.006011 |
|
||
| 1 1 3 2 | 33 35 2 2 | 213 193 | (-) 43029 | -0.005087 |
|
||
| 4 1 1 1 | 2 36 2 4 | 13 165 | (+) 73850 | 0.004506 |
|
||
| 4 1 1 1 | 2 36 2 4 | 13 165 | (-) 73850 | -0.005539 |
|
||
| 4 1 1 1 | 2 38 3 4 | 24 167 | (+) 74155 | -0.016321 |
|
||
| 4 1 1 1 | 2 38 3 4 | 24 167 | (-) 74155 | 0.019783 |
|
||
| 4 1 1 1 | 3 38 3 4 | 25 167 | (+) 74156 | 0.005739 |
|
||
| 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | -0.008493 |
|
||
| 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | 0.006308 |
|
||
| 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | -0.008894 |
|
||
| 4 1 1 1 | 8 38 3 4 | 30 167 | (-) 74161 | -0.004454 |
|
||
| 4 1 1 1 | 9 38 3 4 | 31 167 | (-) 74162 | -0.004939 |
|
||
| 4 1 1 1 | 3 38 4 4 | 36 167 | (-) 74167 | 0.005047 |
|
||
| 4 1 1 1 | 4 40 4 4 | 37 169 | (+) 74462 | -0.004948 |
|
||
| 4 1 1 1 | 4 40 4 4 | 37 169 | (-) 74462 | 0.013278 |
|
||
| 4 1 1 1 | 5 40 4 4 | 38 169 | (-) 74463 | -0.005064 |
|
||
| 4 1 1 1 | 7 2 3 5 | 29 174 | (-) 75189 | 0.004437 |
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.007284 |
|
||
| 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | 0.017240 |
|
||
| 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.008052 |
|
||
| 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.005532 |
|
||
| 3 1 2 1 | 11 5 2 5 | 89 177 | (-) 75690 | -0.005468 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | -0.006228 |
|
||
| 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | 0.005696 |
|
||
| 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | 0.007901 |
|
||
| 2 1 3 1 | 6 37 2 4 | 130 166 | (-) 74114 | -0.006053 |
|
||
| 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | 0.006159 |
|
||
| 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | 0.010837 |
|
||
| 2 1 3 1 | 9 37 2 4 | 133 166 | (-) 74117 | -0.005544 |
|
||
| 2 1 3 1 | 10 37 2 4 | 134 166 | (-) 74118 | 0.004683 |
|
||
| 2 1 3 1 | 15 37 2 4 | 139 166 | (-) 74123 | 0.005601 |
|
||
| 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | 0.011056 |
|
||
| 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.006672 |
|
||
| 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.007805 |
|
||
| 4 2 1 2 | 1 23 3 2 | 23 261 | (+) 87972 | 0.004506 |
|
||
| 4 2 1 2 | 1 23 3 2 | 23 261 | (-) 87972 | -0.005539 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | -0.006228 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.007284 |
|
||
| 4 3 1 3 | 2 2 1 1 | 2 263 | (-) 88245 | -0.005601 |
|
||
| 4 3 1 3 | 1 2 4 1 | 34 263 | (+) 88277 | -0.016320 |
|
||
| 4 3 1 3 | 1 2 4 1 | 34 263 | (-) 88277 | 0.019783 |
|
||
| 4 3 1 3 | 2 2 4 1 | 35 263 | (+) 88278 | 0.005739 |
|
||
| 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | -0.008493 |
|
||
| 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | 0.006308 |
|
||
| 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | -0.008894 |
|
||
| 4 3 1 3 | 7 2 4 1 | 40 263 | (-) 88283 | -0.004454 |
|
||
| 4 3 1 3 | 8 2 4 1 | 41 263 | (-) 88284 | -0.004939 |
|
||
| 4 3 1 3 | 2 2 5 1 | 46 263 | (-) 88289 | -0.005047 |
|
||
| 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.008052 |
|
||
| 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.005532 |
|
||
| 4 3 1 3 | 3 4 5 1 | 47 265 | (+) 88584 | -0.004948 |
|
||
| 4 3 1 3 | 3 4 5 1 | 47 265 | (-) 88584 | 0.013278 |
|
||
| 4 3 1 3 | 4 4 5 1 | 48 265 | (-) 88585 | -0.005064 |
|
||
| 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | -0.005697 |
|
||
| 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | 0.011056 |
|
||
| 3 3 2 3 | 21 12 2 1 | 99 273 | (-) 89812 | -0.005468 |
|
||
| 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | 0.007901 |
|
||
| 2 3 3 3 | 16 1 2 1 | 140 262 | (-) 88236 | -0.006053 |
|
||
| 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | -0.006159 |
|
||
| 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | -0.010837 |
|
||
| 2 3 3 3 | 19 1 2 1 | 143 262 | (-) 88239 | -0.005544 |
|
||
| 2 3 3 3 | 20 1 2 1 | 144 262 | (-) 88240 | 0.004683 |
|
||
| 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.006672 |
|
||
| 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.007805 |
|
||
| 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | 0.017240 |
|
||
| 2 3 3 3 | 16 8 2 1 | 140 269 | (-) 89265 | 0.004437 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9683
|
||
|
||
|
||
Printed all single excitations greater than 0.198781
|
||
|
||
|
||
Printed all double excitations greater than 0.004410
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 307
|
||
Number of t2 amplitudes : 108108
|
||
Total number of amplitudes in ccsd : 108415
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -460.4275953976531923
|
||
Iter. 1: Coupled cluster CC3 energy : -460.4399220243507216
|
||
Iter. 2: Coupled cluster CC3 energy : -460.4403263402706443
|
||
Iter. 3: Coupled cluster CC3 energy : -460.4407003247715124
|
||
Iter. 4: Coupled cluster CC3 energy : -460.4407331356521809
|
||
Iter. 5: Coupled cluster CC3 energy : -460.4407219395712900
|
||
Iter. 6: Coupled cluster CC3 energy : -460.4407226032317340
|
||
Iter. 7: Coupled cluster CC3 energy : -460.4407233916814448
|
||
Iter. 8: Coupled cluster CC3 energy : -460.4407231115778245
|
||
Iter. 9: Coupled cluster CC3 energy : -460.4407230762053018
|
||
Iter. 10: Coupled cluster CC3 energy : -460.4407230563375606
|
||
Iter. 11: Coupled cluster CC3 energy : -460.4407230535588269
|
||
|
||
CC3 energy converged to within 0.10D-07 is -460.440723053559
|
||
Final 2-norm of the CC vector function: 2.35658719D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -460.0504024112
|
||
|
||
Total RSTAR energy: -460.4275953977
|
||
|
||
Total CC3 energy: -460.4407230536
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 108415
|
||
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= 0.520382
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3394561491 9.2370716970
|
||
2 0.4914344092 13.3726105217
|
||
3 0.5143929060 13.9973430006
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -460.101266904408988
|
||
@@ 1 2 -459.949288644397882
|
||
@@ 1 3 -459.926330147538238
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2371 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0830 %
|
||
|
||
Double Excitation Contribution : 6.9170 %
|
||
|
||
||T1||/||T2|| : 3.6684
|
||
|
||
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 | 173 | | 0.922610 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.141538 |
|
||
| 1 1 1 1 | 2 1 5 5 | 174 173 | 15224 | 0.069810 |
|
||
| 1 1 1 1 | 4 1 5 5 | 176 173 | 15573 | 0.055917 |
|
||
| 1 1 1 1 | 6 1 5 5 | 178 173 | 15926 | -0.054498 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9393
|
||
|
||
Printed all single excitations greater than 0.192959
|
||
|
||
Printed all double excitations greater than 0.052601
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3726 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2114 %
|
||
|
||
Double Excitation Contribution : 5.7886 %
|
||
|
||
||T1||/||T2|| : 4.0343
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | 0.664961 |
|
||
| 3 3 | 1 2 | 285 | | -0.664961 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.072138 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | 0.072138 |
|
||
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.057063 |
|
||
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.057063 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9494
|
||
|
||
Printed all single excitations greater than 0.194125
|
||
|
||
Printed all double excitations greater than 0.048119
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9973 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 83.2260 %
|
||
|
||
Double Excitation Contribution : 16.7740 %
|
||
|
||
||T1||/||T2|| : 2.2275
|
||
|
||
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 | 174 | | -0.747484 |
|
||
| 1 1 | 3 5 | 175 | | 0.272914 |
|
||
| 2 2 | 2 2 | 240 | | -0.205234 |
|
||
| 3 3 | 2 2 | 286 | | -0.205234 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.188878 |
|
||
| 1 1 1 1 | 2 1 5 5 | 174 173 | 15224 | 0.159852 |
|
||
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | 0.101854 |
|
||
| 1 1 2 2 | 1 1 2 2 | 159 159 | 59998 | 0.119500 |
|
||
| 1 1 3 3 | 1 1 2 2 | 181 181 | 88725 | 0.119500 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9042
|
||
|
||
Printed all single excitations greater than 0.182457
|
||
|
||
Printed all double excitations greater than 0.081912
|
||
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= 0.514393
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.339475 9.237582
|
||
2 0.491442 13.372808
|
||
3 0.514438 13.998580
|
||
|
||
Converged root to diff. -0.000045 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -459.926284692122067
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2376 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0839 %
|
||
|
||
Double Excitation Contribution : 6.9161 %
|
||
|
||
||T1||/||T2|| : 3.6687
|
||
|
||
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 | 173 | | 0.922614 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.141516 |
|
||
| 1 1 1 1 | 2 1 5 5 | 174 173 | 15224 | 0.069795 |
|
||
| 1 1 1 1 | 4 1 5 5 | 176 173 | 15573 | 0.055912 |
|
||
| 1 1 1 1 | 6 1 5 5 | 178 173 | 15926 | -0.054504 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9393
|
||
|
||
Printed all single excitations greater than 0.192960
|
||
|
||
Printed all double excitations greater than 0.052597
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3728 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2150 %
|
||
|
||
Double Excitation Contribution : 5.7850 %
|
||
|
||
||T1||/||T2|| : 4.0356
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | 0.664973 |
|
||
| 3 3 | 1 2 | 285 | | -0.664973 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.072100 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | 0.072100 |
|
||
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.057035 |
|
||
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.057035 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9494
|
||
|
||
Printed all single excitations greater than 0.194129
|
||
|
||
Printed all double excitations greater than 0.048104
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9986 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 83.3662 %
|
||
|
||
Double Excitation Contribution : 16.6338 %
|
||
|
||
||T1||/||T2|| : 2.2387
|
||
|
||
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 | 174 | | -0.748202 |
|
||
| 1 1 | 3 5 | 175 | | 0.273187 |
|
||
| 2 2 | 2 2 | 240 | | -0.205282 |
|
||
| 3 3 | 2 2 | 286 | | -0.205282 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.187857 |
|
||
| 1 1 1 1 | 2 1 5 5 | 174 173 | 15224 | 0.159344 |
|
||
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | 0.101718 |
|
||
| 1 1 2 2 | 1 1 2 2 | 159 159 | 59998 | 0.118381 |
|
||
| 1 1 3 3 | 1 1 2 2 | 181 181 | 88725 | 0.118381 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9043
|
||
|
||
Printed all single excitations greater than 0.182610
|
||
|
||
Printed all double excitations greater than 0.081569
|
||
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= 0.491442
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.339566 9.240063
|
||
2 0.491468 13.373527
|
||
|
||
Converged root to diff. -0.000026 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -459.949254974226392
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2401 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0985 %
|
||
|
||
Double Excitation Contribution : 6.9015 %
|
||
|
||
||T1||/||T2|| : 3.6728
|
||
|
||
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 | 173 | | 0.922636 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.141287 |
|
||
| 1 1 1 1 | 2 1 5 5 | 174 173 | 15224 | 0.069693 |
|
||
| 1 1 1 1 | 4 1 5 5 | 176 173 | 15573 | 0.055855 |
|
||
| 1 1 1 1 | 6 1 5 5 | 178 173 | 15926 | -0.054510 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9392
|
||
|
||
Printed all single excitations greater than 0.192975
|
||
|
||
Printed all double excitations greater than 0.052541
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3735 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2382 %
|
||
|
||
Double Excitation Contribution : 5.7618 %
|
||
|
||
||T1||/||T2|| : 4.0442
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | 0.665077 |
|
||
| 3 3 | 1 2 | 285 | | -0.665077 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.071885 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | 0.071885 |
|
||
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.056940 |
|
||
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.056940 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9495
|
||
|
||
Printed all single excitations greater than 0.194153
|
||
|
||
Printed all double excitations greater than 0.048007
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.339566
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.340107 9.254792
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.340107
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.340106 9.254752
|
||
|
||
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 -460.100617156324176
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2548 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.1777 %
|
||
|
||
Double Excitation Contribution : 6.8223 %
|
||
|
||
||T1||/||T2|| : 3.6956
|
||
|
||
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 | 173 | | 0.922811 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.139959 |
|
||
| 1 1 1 1 | 2 1 5 5 | 174 173 | 15224 | 0.069048 |
|
||
| 1 1 1 1 | 4 1 5 5 | 176 173 | 15573 | 0.055497 |
|
||
| 1 1 1 1 | 6 1 5 5 | 178 173 | 15926 | -0.054608 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9391
|
||
|
||
Printed all single excitations greater than 0.193057
|
||
|
||
Printed all double excitations greater than 0.052239
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 216523
|
||
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= 0.480948
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1907673142 5.1910426816
|
||
2 0.4607929059 12.5388128049
|
||
3 0.4790976680 13.0369107187
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -460.249955739350582
|
||
@@ 1 2 -459.979930147613857
|
||
@@ 1 3 -459.961625385534887
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.1910 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2183 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1668 % / 0.6149 %
|
||
|
||
||T1||/||T2|| : 11.2661
|
||
|
||
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 | 173 | | 0.938472 |
|
||
| 1 1 | 2 5 | 174 | | -0.266314 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | 0.019180 |
|
||
| 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | -0.020026 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9759
|
||
|
||
|
||
Printed all single excitations greater than 0.199217
|
||
|
||
|
||
Printed all double excitations greater than 0.017683
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.5388 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5075 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4647 % / 1.0279 %
|
||
|
||
||T1||/||T2|| : 8.1240
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | 0.655255 |
|
||
| 2 2 | 2 2 | 240 | | 0.213957 |
|
||
| 3 3 | 1 2 | 285 | | 0.655255 |
|
||
| 3 3 | 2 2 | 286 | | 0.213957 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.036969 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.036969 |
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.033391 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9768
|
||
|
||
|
||
Printed all single excitations greater than 0.198502
|
||
|
||
|
||
Printed all double excitations greater than 0.024434
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0369 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2747 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3494 % / 1.3760 %
|
||
|
||
||T1||/||T2|| : 7.5472
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | -0.665771 |
|
||
| 2 2 | 2 2 | 240 | | -0.202393 |
|
||
| 3 3 | 1 2 | 285 | | 0.665771 |
|
||
| 3 3 | 2 2 | 286 | | 0.202393 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | -0.037053 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.037053 |
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | 0.042143 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9864
|
||
|
||
|
||
Printed all single excitations greater than 0.198267
|
||
|
||
|
||
Printed all double excitations greater than 0.026270
|
||
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= 0.479098
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.190767 5.191041
|
||
2 0.460790 12.538726
|
||
3 0.479094 13.036816
|
||
|
||
Converged root to diff. 0.000003 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -459.961628882180605
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.1910 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2183 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1668 % / 0.6149 %
|
||
|
||
||T1||/||T2|| : 11.2661
|
||
|
||
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 | 173 | | 0.938472 |
|
||
| 1 1 | 2 5 | 174 | | -0.266315 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | 0.019180 |
|
||
| 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | -0.020026 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9759
|
||
|
||
|
||
Printed all single excitations greater than 0.199217
|
||
|
||
|
||
Printed all double excitations greater than 0.017683
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.5387 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5075 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4647 % / 1.0279 %
|
||
|
||
||T1||/||T2|| : 8.1240
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | 0.655255 |
|
||
| 2 2 | 2 2 | 240 | | 0.213957 |
|
||
| 3 3 | 1 2 | 285 | | 0.655255 |
|
||
| 3 3 | 2 2 | 286 | | 0.213957 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.036969 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.036969 |
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.033391 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9768
|
||
|
||
|
||
Printed all single excitations greater than 0.198502
|
||
|
||
|
||
Printed all double excitations greater than 0.024434
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0368 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2747 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3494 % / 1.3760 %
|
||
|
||
||T1||/||T2|| : 7.5472
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | -0.665771 |
|
||
| 2 2 | 2 2 | 240 | | -0.202393 |
|
||
| 3 3 | 1 2 | 285 | | 0.665771 |
|
||
| 3 3 | 2 2 | 286 | | 0.202393 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | -0.037053 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.037053 |
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | 0.042143 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9864
|
||
|
||
|
||
Printed all single excitations greater than 0.198267
|
||
|
||
|
||
Printed all double excitations greater than 0.026270
|
||
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= 0.460790
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.190781 5.191413
|
||
2 0.460799 12.538984
|
||
|
||
Converged root to diff. -0.000009 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -459.979923873258031
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.1914 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2190 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1666 % / 0.6144 %
|
||
|
||
||T1||/||T2|| : 11.2713
|
||
|
||
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 | 173 | | 0.938477 |
|
||
| 1 1 | 2 5 | 174 | | -0.266320 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | 0.019163 |
|
||
| 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | -0.020013 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9759
|
||
|
||
|
||
Printed all single excitations greater than 0.199217
|
||
|
||
|
||
Printed all double excitations greater than 0.017675
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.5390 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5106 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4635 % / 1.0260 %
|
||
|
||
||T1||/||T2|| : 8.1326
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | 0.655256 |
|
||
| 2 2 | 2 2 | 240 | | 0.213997 |
|
||
| 3 3 | 1 2 | 285 | | 0.655256 |
|
||
| 3 3 | 2 2 | 286 | | 0.213997 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.036909 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.036909 |
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.033345 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9768
|
||
|
||
|
||
Printed all single excitations greater than 0.198505
|
||
|
||
|
||
Printed all double excitations greater than 0.024408
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.190781
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.190978 5.196777
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.190978
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.190978 5.196776
|
||
|
||
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 -460.249745033222894
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.1968 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2297 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1639 % / 0.6064 %
|
||
|
||
||T1||/||T2|| : 11.3498
|
||
|
||
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 | 173 | | 0.938482 |
|
||
| 1 1 | 2 5 | 174 | | -0.266415 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | 0.018899 |
|
||
| 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | -0.019825 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9759
|
||
|
||
|
||
Printed all single excitations greater than 0.199228
|
||
|
||
|
||
Printed all double excitations greater than 0.017553
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 101465
|
||
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= 0.464458
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1626593983 4.4261873826
|
||
2 0.4198654083 11.4251189430
|
||
3 0.4609476916 12.5430247360
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -460.278063655256403
|
||
@@ 2 2 -460.020857645212004
|
||
@@ 2 3 -459.979775361988743
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.4262 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.7405 %
|
||
|
||
Double Excitation Contribution : 12.2595 %
|
||
|
||
||T1||/||T2|| : 2.6753
|
||
|
||
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 | 159 | | 0.905873 |
|
||
| 1 2 | 2 2 | 160 | | -0.187717 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.248039 |
|
||
| 2 2 1 2 | 20 4 3 1 | 66 219 | 48680 | 0.093100 |
|
||
| 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | 0.070543 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9649
|
||
|
||
Printed all single excitations greater than 0.187340
|
||
|
||
Printed all double excitations greater than 0.070027
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4251 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.0069 %
|
||
|
||
Double Excitation Contribution : 7.9931 %
|
||
|
||
||T1||/||T2|| : 3.3928
|
||
|
||
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 | 160 | | 0.881945 |
|
||
| 1 2 | 3 2 | 161 | | -0.291426 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | -0.056664 |
|
||
| 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | -0.147274 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | -0.088621 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9463
|
||
|
||
Printed all single excitations greater than 0.191840
|
||
|
||
Printed all double excitations greater than 0.056544
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.5430 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.3455 %
|
||
|
||
Double Excitation Contribution : 6.6545 %
|
||
|
||
||T1||/||T2|| : 3.7453
|
||
|
||
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 | 160 | | 0.250246 |
|
||
| 1 2 | 3 2 | 161 | | 0.918439 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 10 7 1 1 | 10 222 | 49293 | -0.082411 |
|
||
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.084713 |
|
||
| 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | -0.083661 |
|
||
| 1 2 2 2 | 7 7 1 1 | 122 222 | 49405 | -0.062698 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9649
|
||
|
||
Printed all single excitations greater than 0.193231
|
||
|
||
Printed all double excitations greater than 0.051592
|
||
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= 0.460948
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.162673 4.426561
|
||
2 0.419866 11.425122
|
||
3 0.460952 12.543144
|
||
|
||
Converged root to diff. -0.000004 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -459.979770980195951
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.4266 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.7409 %
|
||
|
||
Double Excitation Contribution : 12.2591 %
|
||
|
||
||T1||/||T2|| : 2.6753
|
||
|
||
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 | 159 | | 0.905880 |
|
||
| 1 2 | 2 2 | 160 | | -0.187695 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.248031 |
|
||
| 2 2 1 2 | 20 4 3 1 | 66 219 | 48680 | 0.093099 |
|
||
| 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | 0.070548 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9649
|
||
|
||
Printed all single excitations greater than 0.187340
|
||
|
||
Printed all double excitations greater than 0.070026
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4251 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.0077 %
|
||
|
||
Double Excitation Contribution : 7.9923 %
|
||
|
||
||T1||/||T2|| : 3.3929
|
||
|
||
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 | 160 | | 0.881943 |
|
||
| 1 2 | 3 2 | 161 | | -0.291459 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | -0.056656 |
|
||
| 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | -0.147253 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | -0.088613 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9463
|
||
|
||
Printed all single excitations greater than 0.191841
|
||
|
||
Printed all double excitations greater than 0.056541
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.5431 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.3489 %
|
||
|
||
Double Excitation Contribution : 6.6511 %
|
||
|
||
||T1||/||T2|| : 3.7463
|
||
|
||
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 | 160 | | 0.250247 |
|
||
| 1 2 | 3 2 | 161 | | 0.918458 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 10 7 1 1 | 10 222 | 49293 | -0.082380 |
|
||
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.084689 |
|
||
| 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | -0.083626 |
|
||
| 1 2 2 2 | 7 7 1 1 | 122 222 | 49405 | -0.062676 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9649
|
||
|
||
Printed all single excitations greater than 0.193234
|
||
|
||
Printed all double excitations greater than 0.051579
|
||
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= 0.419866
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.162849 4.431338
|
||
2 0.419925 11.426734
|
||
|
||
Converged root to diff. -0.000059 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -460.020798295254394
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.4313 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.8073 %
|
||
|
||
Double Excitation Contribution : 12.1927 %
|
||
|
||
||T1||/||T2|| : 2.6836
|
||
|
||
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 | 159 | | 0.906266 |
|
||
| 1 2 | 2 2 | 160 | | -0.187589 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.247090 |
|
||
| 2 2 1 2 | 20 4 3 1 | 66 219 | 48680 | 0.092875 |
|
||
| 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | 0.070419 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9650
|
||
|
||
Printed all single excitations greater than 0.187411
|
||
|
||
Printed all double excitations greater than 0.069836
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4267 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.0584 %
|
||
|
||
Double Excitation Contribution : 7.9416 %
|
||
|
||
||T1||/||T2|| : 3.4047
|
||
|
||
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 | 160 | | 0.882251 |
|
||
| 1 2 | 3 2 | 161 | | -0.291517 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | -0.056371 |
|
||
| 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | -0.146367 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | -0.088242 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9464
|
||
|
||
Printed all single excitations greater than 0.191894
|
||
|
||
Printed all double excitations greater than 0.056362
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.162849
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.163851 4.458605
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.163851
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.163848 4.458518
|
||
|
||
Converged root to diff. 0.000003 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -460.276875527170034
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.4585 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.1382 %
|
||
|
||
Double Excitation Contribution : 11.8618 %
|
||
|
||
||T1||/||T2|| : 2.7259
|
||
|
||
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 | 159 | | 0.908189 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.242344 |
|
||
| 2 2 1 2 | 20 4 3 1 | 66 219 | 48680 | 0.091770 |
|
||
| 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | 0.069764 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9470
|
||
|
||
Printed all single excitations greater than 0.187764
|
||
|
||
Printed all double excitations greater than 0.068882
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 202707
|
||
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= 0.456558
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1496179731 4.0713121506
|
||
2 0.4047937838 11.0149991755
|
||
3 0.4533641545 12.3366661938
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -460.291105080464888
|
||
@@ 2 2 -460.035929269806729
|
||
@@ 2 3 -459.987358899108358
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.0713 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2060 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2028 % / 2.5912 %
|
||
|
||
||T1||/||T2|| : 5.8984
|
||
|
||
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 | 159 | | 0.947616 |
|
||
| 1 2 | 2 2 | 160 | | -0.209875 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.110348 |
|
||
| 2 2 1 2 | 20 4 3 1 | 66 219 | (-) 48680 | -0.046263 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9779
|
||
|
||
|
||
Printed all single excitations greater than 0.197186
|
||
|
||
|
||
Printed all double excitations greater than 0.033430
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0150 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6043 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4918 % / 1.9039 %
|
||
|
||
||T1||/||T2|| : 6.3828
|
||
|
||
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 | 160 | | 0.868139 |
|
||
| 1 2 | 3 2 | 161 | | -0.382699 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | -0.042142 |
|
||
| 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.045489 |
|
||
| 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | 0.074990 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9537
|
||
|
||
|
||
Printed all single excitations greater than 0.197590
|
||
|
||
|
||
Printed all double excitations greater than 0.030956
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3367 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7627 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4991 % / 1.7381 %
|
||
|
||
||T1||/||T2|| : 6.6104
|
||
|
||
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 | 160 | | 0.337082 |
|
||
| 1 2 | 3 2 | 161 | | 0.901331 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.044717 |
|
||
| 2 2 1 2 | 10 7 1 1 | 10 222 | (-) 49293 | 0.040190 |
|
||
| 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | 0.037091 |
|
||
| 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.036972 |
|
||
| 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | 0.044046 |
|
||
| 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | 0.031099 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9671
|
||
|
||
|
||
Printed all single excitations greater than 0.197750
|
||
|
||
|
||
Printed all double excitations greater than 0.029915
|
||
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= 0.453364
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.149618 4.071310
|
||
2 0.404785 11.014770
|
||
3 0.453354 12.336386
|
||
|
||
Converged root to diff. 0.000010 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -459.987369196621273
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.0713 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2060 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2028 % / 2.5912 %
|
||
|
||
||T1||/||T2|| : 5.8984
|
||
|
||
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 | 159 | | 0.947619 |
|
||
| 1 2 | 2 2 | 160 | | -0.209859 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.110348 |
|
||
| 2 2 1 2 | 20 4 3 1 | 66 219 | (-) 48680 | -0.046263 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9779
|
||
|
||
|
||
Printed all single excitations greater than 0.197186
|
||
|
||
|
||
Printed all double excitations greater than 0.033430
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0148 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6042 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4919 % / 1.9040 %
|
||
|
||
||T1||/||T2|| : 6.3827
|
||
|
||
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 | 160 | | 0.868177 |
|
||
| 1 2 | 3 2 | 161 | | -0.382612 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | -0.042140 |
|
||
| 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.045492 |
|
||
| 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | 0.074995 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9537
|
||
|
||
|
||
Printed all single excitations greater than 0.197590
|
||
|
||
|
||
Printed all double excitations greater than 0.030957
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3364 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7628 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4991 % / 1.7381 %
|
||
|
||
||T1||/||T2|| : 6.6106
|
||
|
||
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 | 160 | | 0.336974 |
|
||
| 1 2 | 3 2 | 161 | | 0.901379 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.044720 |
|
||
| 2 2 1 2 | 10 7 1 1 | 10 222 | (-) 49293 | 0.040189 |
|
||
| 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | 0.037092 |
|
||
| 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.036966 |
|
||
| 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | 0.044037 |
|
||
| 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | 0.031100 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9671
|
||
|
||
|
||
Printed all single excitations greater than 0.197750
|
||
|
||
|
||
Printed all double excitations greater than 0.029914
|
||
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= 0.404785
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.149784 4.075833
|
||
2 0.404851 11.016549
|
||
|
||
Converged root to diff. -0.000065 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -460.035872311350374
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.0758 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2253 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2017 % / 2.5730 %
|
||
|
||
||T1||/||T2|| : 5.9195
|
||
|
||
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 | 159 | | 0.947761 |
|
||
| 1 2 | 2 2 | 160 | | -0.209693 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.109789 |
|
||
| 2 2 1 2 | 20 4 3 1 | 66 219 | (-) 48680 | -0.046132 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9780
|
||
|
||
|
||
Printed all single excitations greater than 0.197206
|
||
|
||
|
||
Printed all double excitations greater than 0.033315
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0165 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6295 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4856 % / 1.8849 %
|
||
|
||
||T1||/||T2|| : 6.4176
|
||
|
||
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 | 160 | | 0.868371 |
|
||
| 1 2 | 3 2 | 161 | | -0.382617 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | -0.041680 |
|
||
| 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.045011 |
|
||
| 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | 0.074428 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9538
|
||
|
||
|
||
Printed all single excitations greater than 0.197615
|
||
|
||
|
||
Printed all double excitations greater than 0.030793
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.149784
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.150545 4.096550
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.150545
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.150545 4.096544
|
||
|
||
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 -460.290177824693501
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.0965 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3058 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1969 % / 2.4973 %
|
||
|
||
||T1||/||T2|| : 6.0097
|
||
|
||
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 | 159 | | 0.948337 |
|
||
| 1 2 | 2 2 | 160 | | -0.209007 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.107454 |
|
||
| 2 2 1 2 | 20 4 3 1 | 66 219 | (-) 48680 | -0.045544 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9781
|
||
|
||
|
||
Printed all single excitations greater than 0.197287
|
||
|
||
|
||
Printed all double excitations greater than 0.032828
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 101465
|
||
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= 0.464458
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1626593983 4.4261873826
|
||
2 0.4198654083 11.4251189430
|
||
3 0.4609476916 12.5430247360
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -460.278063655256176
|
||
@@ 3 2 -460.020857645212175
|
||
@@ 3 3 -459.979775361988686
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.4262 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.7405 %
|
||
|
||
Double Excitation Contribution : 12.2595 %
|
||
|
||
||T1||/||T2|| : 2.6753
|
||
|
||
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 | 181 | | 0.905873 |
|
||
| 1 3 | 2 2 | 182 | | -0.187717 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.248039 |
|
||
| 4 2 2 2 | 4 11 2 2 | 130 249 | 55434 | 0.093100 |
|
||
| 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | 0.070543 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9649
|
||
|
||
Printed all single excitations greater than 0.187340
|
||
|
||
Printed all double excitations greater than 0.070027
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4251 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.0069 %
|
||
|
||
Double Excitation Contribution : 7.9931 %
|
||
|
||
||T1||/||T2|| : 3.3928
|
||
|
||
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 | 182 | | 0.881945 |
|
||
| 1 3 | 3 2 | 183 | | -0.291426 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | -0.056664 |
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | -0.088621 |
|
||
| 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | -0.147274 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9463
|
||
|
||
Printed all single excitations greater than 0.191840
|
||
|
||
Printed all double excitations greater than 0.056544
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.5430 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.3455 %
|
||
|
||
Double Excitation Contribution : 6.6545 %
|
||
|
||
||T1||/||T2|| : 3.7453
|
||
|
||
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 | 182 | | 0.250246 |
|
||
| 1 3 | 3 2 | 183 | | 0.918439 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 5 14 4 2 | 74 252 | 56047 | -0.082411 |
|
||
| 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | -0.083661 |
|
||
| 1 2 3 2 | 3 14 1 2 | 140 252 | 56113 | -0.062698 |
|
||
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.084713 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9649
|
||
|
||
Printed all single excitations greater than 0.193231
|
||
|
||
Printed all double excitations greater than 0.051592
|
||
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= 0.460948
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.162673 4.426561
|
||
2 0.419866 11.425122
|
||
3 0.460952 12.543144
|
||
|
||
Converged root to diff. -0.000004 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -459.979770980195838
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.4266 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.7409 %
|
||
|
||
Double Excitation Contribution : 12.2591 %
|
||
|
||
||T1||/||T2|| : 2.6753
|
||
|
||
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 | 181 | | 0.905880 |
|
||
| 1 3 | 2 2 | 182 | | -0.187695 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.248031 |
|
||
| 4 2 2 2 | 4 11 2 2 | 130 249 | 55434 | 0.093099 |
|
||
| 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | 0.070548 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9649
|
||
|
||
Printed all single excitations greater than 0.187340
|
||
|
||
Printed all double excitations greater than 0.070026
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4251 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.0077 %
|
||
|
||
Double Excitation Contribution : 7.9923 %
|
||
|
||
||T1||/||T2|| : 3.3929
|
||
|
||
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 | 182 | | 0.881943 |
|
||
| 1 3 | 3 2 | 183 | | -0.291459 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | -0.056656 |
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | -0.088613 |
|
||
| 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | -0.147253 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9463
|
||
|
||
Printed all single excitations greater than 0.191841
|
||
|
||
Printed all double excitations greater than 0.056541
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.5431 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.3489 %
|
||
|
||
Double Excitation Contribution : 6.6511 %
|
||
|
||
||T1||/||T2|| : 3.7463
|
||
|
||
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 | 182 | | 0.250247 |
|
||
| 1 3 | 3 2 | 183 | | 0.918458 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 5 14 4 2 | 74 252 | 56047 | -0.082380 |
|
||
| 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | -0.083626 |
|
||
| 1 2 3 2 | 3 14 1 2 | 140 252 | 56113 | -0.062676 |
|
||
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.084689 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9649
|
||
|
||
Printed all single excitations greater than 0.193234
|
||
|
||
Printed all double excitations greater than 0.051579
|
||
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= 0.419866
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.162849 4.431338
|
||
2 0.419925 11.426734
|
||
|
||
Converged root to diff. -0.000059 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -460.020798295254508
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.4313 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.8073 %
|
||
|
||
Double Excitation Contribution : 12.1927 %
|
||
|
||
||T1||/||T2|| : 2.6836
|
||
|
||
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 | 181 | | 0.906266 |
|
||
| 1 3 | 2 2 | 182 | | -0.187589 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.247090 |
|
||
| 4 2 2 2 | 4 11 2 2 | 130 249 | 55434 | 0.092875 |
|
||
| 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | 0.070419 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9650
|
||
|
||
Printed all single excitations greater than 0.187411
|
||
|
||
Printed all double excitations greater than 0.069836
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4267 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.0584 %
|
||
|
||
Double Excitation Contribution : 7.9416 %
|
||
|
||
||T1||/||T2|| : 3.4047
|
||
|
||
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 | 182 | | 0.882251 |
|
||
| 1 3 | 3 2 | 183 | | -0.291517 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | -0.056371 |
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | -0.088242 |
|
||
| 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | -0.146367 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9464
|
||
|
||
Printed all single excitations greater than 0.191894
|
||
|
||
Printed all double excitations greater than 0.056362
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.162849
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.163851 4.458605
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.163851
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.163848 4.458518
|
||
|
||
Converged root to diff. 0.000003 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -460.276875527169807
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.4585 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.1382 %
|
||
|
||
Double Excitation Contribution : 11.8618 %
|
||
|
||
||T1||/||T2|| : 2.7259
|
||
|
||
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 | 181 | | 0.908189 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.242344 |
|
||
| 4 2 2 2 | 4 11 2 2 | 130 249 | 55434 | 0.091770 |
|
||
| 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | 0.069764 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9470
|
||
|
||
Printed all single excitations greater than 0.187764
|
||
|
||
Printed all double excitations greater than 0.068882
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 202707
|
||
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= 0.456558
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1496179731 4.0713121506
|
||
2 0.4047937838 11.0149991755
|
||
3 0.4533641545 12.3366661938
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -460.291105080464774
|
||
@@ 3 2 -460.035929269806843
|
||
@@ 3 3 -459.987358899108131
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.0713 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2060 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2028 % / 2.5912 %
|
||
|
||
||T1||/||T2|| : 5.8984
|
||
|
||
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 | 181 | | 0.947616 |
|
||
| 1 3 | 2 2 | 182 | | -0.209875 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.110348 |
|
||
| 4 2 2 2 | 4 11 2 2 | 130 249 | (-) 55434 | -0.046263 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9779
|
||
|
||
|
||
Printed all single excitations greater than 0.197186
|
||
|
||
|
||
Printed all double excitations greater than 0.033430
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0150 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6043 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4918 % / 1.9039 %
|
||
|
||
||T1||/||T2|| : 6.3828
|
||
|
||
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 | 182 | | 0.868139 |
|
||
| 1 3 | 3 2 | 183 | | -0.382699 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | -0.042142 |
|
||
| 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.045489 |
|
||
| 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | 0.074990 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9537
|
||
|
||
|
||
Printed all single excitations greater than 0.197590
|
||
|
||
|
||
Printed all double excitations greater than 0.030956
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3367 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7627 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4991 % / 1.7381 %
|
||
|
||
||T1||/||T2|| : 6.6104
|
||
|
||
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 | 182 | | 0.337082 |
|
||
| 1 3 | 3 2 | 183 | | 0.901331 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 5 14 4 2 | 74 252 | (-) 56047 | 0.040190 |
|
||
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.044717 |
|
||
| 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.036972 |
|
||
| 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | 0.044046 |
|
||
| 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | 0.031099 |
|
||
| 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | 0.037091 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9671
|
||
|
||
|
||
Printed all single excitations greater than 0.197750
|
||
|
||
|
||
Printed all double excitations greater than 0.029915
|
||
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= 0.453364
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.149618 4.071310
|
||
2 0.404785 11.014770
|
||
3 0.453354 12.336386
|
||
|
||
Converged root to diff. 0.000010 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -459.987369196621330
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.0713 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2060 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2028 % / 2.5912 %
|
||
|
||
||T1||/||T2|| : 5.8984
|
||
|
||
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 | 181 | | 0.947619 |
|
||
| 1 3 | 2 2 | 182 | | -0.209859 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.110348 |
|
||
| 4 2 2 2 | 4 11 2 2 | 130 249 | (-) 55434 | -0.046263 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9779
|
||
|
||
|
||
Printed all single excitations greater than 0.197186
|
||
|
||
|
||
Printed all double excitations greater than 0.033430
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0148 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6042 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4919 % / 1.9040 %
|
||
|
||
||T1||/||T2|| : 6.3827
|
||
|
||
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 | 182 | | 0.868177 |
|
||
| 1 3 | 3 2 | 183 | | -0.382612 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | -0.042140 |
|
||
| 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.045492 |
|
||
| 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | 0.074995 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9537
|
||
|
||
|
||
Printed all single excitations greater than 0.197590
|
||
|
||
|
||
Printed all double excitations greater than 0.030957
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3364 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7628 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4991 % / 1.7381 %
|
||
|
||
||T1||/||T2|| : 6.6106
|
||
|
||
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 | 182 | | 0.336974 |
|
||
| 1 3 | 3 2 | 183 | | 0.901379 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 5 14 4 2 | 74 252 | (-) 56047 | 0.040189 |
|
||
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.044720 |
|
||
| 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.036966 |
|
||
| 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | 0.044037 |
|
||
| 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | 0.031100 |
|
||
| 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | 0.037092 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9671
|
||
|
||
|
||
Printed all single excitations greater than 0.197750
|
||
|
||
|
||
Printed all double excitations greater than 0.029914
|
||
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= 0.404785
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.149784 4.075833
|
||
2 0.404851 11.016549
|
||
|
||
Converged root to diff. -0.000065 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -460.035872311350488
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.0758 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2253 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2017 % / 2.5730 %
|
||
|
||
||T1||/||T2|| : 5.9195
|
||
|
||
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 | 181 | | 0.947761 |
|
||
| 1 3 | 2 2 | 182 | | -0.209693 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.109789 |
|
||
| 4 2 2 2 | 4 11 2 2 | 130 249 | (-) 55434 | -0.046132 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9780
|
||
|
||
|
||
Printed all single excitations greater than 0.197206
|
||
|
||
|
||
Printed all double excitations greater than 0.033315
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0165 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6295 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4856 % / 1.8849 %
|
||
|
||
||T1||/||T2|| : 6.4176
|
||
|
||
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 | 182 | | 0.868371 |
|
||
| 1 3 | 3 2 | 183 | | -0.382617 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | -0.041680 |
|
||
| 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.045011 |
|
||
| 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | 0.074428 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9538
|
||
|
||
|
||
Printed all single excitations greater than 0.197615
|
||
|
||
|
||
Printed all double excitations greater than 0.030793
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.149784
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.150545 4.096550
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.150545
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.150545 4.096544
|
||
|
||
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 -460.290177824693330
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.0965 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3058 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1969 % / 2.4973 %
|
||
|
||
||T1||/||T2|| : 6.0097
|
||
|
||
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 | 181 | | 0.948337 |
|
||
| 1 3 | 2 2 | 182 | | -0.209007 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.107454 |
|
||
| 4 2 2 2 | 4 11 2 2 | 130 249 | (-) 55434 | -0.045544 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9781
|
||
|
||
|
||
Printed all single excitations greater than 0.197287
|
||
|
||
|
||
Printed all double excitations greater than 0.032828
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 95005
|
||
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= 0.544701
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4914067650 13.3718582868
|
||
2 0.4933967348 13.4260081193
|
||
3 0.5331000036 14.5063890214
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -459.949316288521572
|
||
@@ 4 2 -459.947326318733701
|
||
@@ 4 3 -459.907623049917163
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3719 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.4394 %
|
||
|
||
Double Excitation Contribution : 6.5606 %
|
||
|
||
||T1||/||T2|| : 3.7739
|
||
|
||
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 | 125 | | 0.662242 |
|
||
| 3 2 | 1 2 | 79 | | 0.662242 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.072079 |
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.061268 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.052603 |
|
||
| 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | -0.072079 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.052603 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.061268 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9490
|
||
|
||
Printed all single excitations greater than 0.193328
|
||
|
||
Printed all double excitations greater than 0.051227
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.4260 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.7163 %
|
||
|
||
Double Excitation Contribution : 6.2837 %
|
||
|
||
||T1||/||T2|| : 3.8619
|
||
|
||
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 | 125 | | -0.654520 |
|
||
| 3 2 | 1 2 | 79 | | 0.654520 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.072544 |
|
||
| 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | 0.072544 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9313
|
||
|
||
Printed all single excitations greater than 0.193614
|
||
|
||
Printed all double excitations greater than 0.050134
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5064 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 20.2822 %
|
||
|
||
Double Excitation Contribution : 79.7178 %
|
||
|
||
||T1||/||T2|| : 0.5044
|
||
|
||
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 | 126 | | 0.309032 |
|
||
| 3 2 | 2 2 | 80 | | 0.309033 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 2 | 22 23 1 2 | 159 181 | 40299 | -0.808416 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9190
|
||
|
||
Printed all single excitations greater than 0.090072
|
||
|
||
Printed all double excitations greater than 0.178570
|
||
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= 0.533100
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.491421 13.372236
|
||
2 0.493407 13.426299
|
||
3 0.533629 14.520777
|
||
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= 0.533629
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.491421 13.372234
|
||
2 0.493408 13.426301
|
||
3 0.533605 14.520143
|
||
|
||
Converged root to diff. 0.000023 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -459.907117583412685
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3722 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.4523 %
|
||
|
||
Double Excitation Contribution : 6.5477 %
|
||
|
||
||T1||/||T2|| : 3.7779
|
||
|
||
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 | 125 | | 0.662284 |
|
||
| 3 2 | 1 2 | 79 | | 0.662284 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.072012 |
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.061221 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.052547 |
|
||
| 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | -0.072012 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.052547 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.061221 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9490
|
||
|
||
Printed all single excitations greater than 0.193341
|
||
|
||
Printed all double excitations greater than 0.051177
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.4263 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.7243 %
|
||
|
||
Double Excitation Contribution : 6.2757 %
|
||
|
||
||T1||/||T2|| : 3.8645
|
||
|
||
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 | 125 | | -0.654547 |
|
||
| 3 2 | 1 2 | 79 | | 0.654546 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.072476 |
|
||
| 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | 0.072476 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9313
|
||
|
||
Printed all single excitations greater than 0.193623
|
||
|
||
Printed all double excitations greater than 0.050103
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5201 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 21.6579 %
|
||
|
||
Double Excitation Contribution : 78.3421 %
|
||
|
||
||T1||/||T2|| : 0.5258
|
||
|
||
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 | 126 | | 0.319169 |
|
||
| 3 2 | 2 2 | 80 | | 0.319169 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 2 | 22 23 1 2 | 159 181 | 40299 | -0.800563 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9190
|
||
|
||
Printed all single excitations greater than 0.093076
|
||
|
||
Printed all double excitations greater than 0.177022
|
||
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= 0.493408
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.491465 13.373444
|
||
2 0.493444 13.427282
|
||
|
||
Converged root to diff. -0.000036 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -459.947279517739616
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3734 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.5014 %
|
||
|
||
Double Excitation Contribution : 6.4986 %
|
||
|
||
||T1||/||T2|| : 3.7931
|
||
|
||
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 | 125 | | 0.662481 |
|
||
| 3 2 | 1 2 | 79 | | 0.662481 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.071626 |
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.061077 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.052373 |
|
||
| 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | -0.071626 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.052373 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.061077 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9492
|
||
|
||
Printed all single excitations greater than 0.193392
|
||
|
||
Printed all double excitations greater than 0.050985
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.4273 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.7575 %
|
||
|
||
Double Excitation Contribution : 6.2425 %
|
||
|
||
||T1||/||T2|| : 3.8755
|
||
|
||
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 | 125 | | -0.654674 |
|
||
| 3 2 | 1 2 | 79 | | 0.654674 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.072063 |
|
||
| 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | 0.072063 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9314
|
||
|
||
Printed all single excitations greater than 0.193657
|
||
|
||
Printed all double excitations greater than 0.049970
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.491465
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.491465 13.373451
|
||
|
||
Converged root to diff. -0.000000 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -459.949257752361234
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3735 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.5014 %
|
||
|
||
Double Excitation Contribution : 6.4986 %
|
||
|
||
||T1||/||T2|| : 3.7931
|
||
|
||
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 | 125 | | 0.662481 |
|
||
| 3 2 | 1 2 | 79 | | 0.662481 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.071626 |
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.061077 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.052373 |
|
||
| 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | -0.071626 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.052373 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.061077 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9492
|
||
|
||
Printed all single excitations greater than 0.193392
|
||
|
||
Printed all double excitations greater than 0.050985
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 189863
|
||
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= 0.524787
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4790672578 13.0360832147
|
||
2 0.4863475171 13.2341891477
|
||
3 0.4954517660 13.4819283620
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -459.961655795749778
|
||
@@ 4 2 -459.954375536445355
|
||
@@ 4 3 -459.945271287565220
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0361 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2641 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3520 % / 1.3839 %
|
||
|
||
||T1||/||T2|| : 7.5239
|
||
|
||
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 | 125 | | 0.665816 |
|
||
| 2 3 | 2 2 | 126 | | 0.202131 |
|
||
| 3 2 | 1 2 | 79 | | 0.665816 |
|
||
| 3 2 | 2 2 | 80 | | 0.202131 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 11 36 1 4 | 11 165 | (-) 73848 | 0.037254 |
|
||
| 4 2 1 2 | 10 23 2 2 | 21 261 | (-) 87970 | 0.037254 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9854
|
||
|
||
|
||
Printed all single excitations greater than 0.198257
|
||
|
||
|
||
Printed all double excitations greater than 0.026350
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2342 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 17.5018 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2788 % / 82.2194 %
|
||
|
||
||T1||/||T2|| : 0.4606
|
||
|
||
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 | 125 | | -0.289462 |
|
||
| 3 2 | 1 2 | 79 | | 0.289462 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 2 | 22 23 1 2 | 159 181 | (-) 40299 | 0.828900 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9245
|
||
|
||
|
||
Printed all single excitations greater than 0.083670
|
||
|
||
|
||
Printed all double excitations greater than 0.181657
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.4819 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1657 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3813 % / 2.4530 %
|
||
|
||
||T1||/||T2|| : 5.8551
|
||
|
||
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 | 125 | | 0.666865 |
|
||
| 3 2 | 1 2 | 79 | | -0.666865 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 2 | 22 23 1 2 | 159 181 | (-) 40299 | 0.085811 |
|
||
| 4 1 1 1 | 11 36 1 4 | 11 165 | (-) 73848 | -0.038531 |
|
||
| 4 2 1 2 | 10 23 2 2 | 21 261 | (-) 87970 | 0.038531 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9486
|
||
|
||
|
||
Printed all single excitations greater than 0.197145
|
||
|
||
|
||
Printed all double excitations greater than 0.033671
|
||
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= 0.495452
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.479087 13.036611
|
||
2 0.487952 13.277843
|
||
3 0.495563 13.484958
|
||
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= 0.495563
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.479087 13.036617
|
||
2 0.487946 13.277688
|
||
3 0.495563 13.484954
|
||
|
||
Converged root to diff. 0.000000 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -459.945160095248752
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0366 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2710 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3502 % / 1.3788 %
|
||
|
||
||T1||/||T2|| : 7.5391
|
||
|
||
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 | 125 | | 0.665837 |
|
||
| 2 3 | 2 2 | 126 | | 0.202146 |
|
||
| 3 2 | 1 2 | 79 | | 0.665837 |
|
||
| 3 2 | 2 2 | 80 | | 0.202146 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 11 36 1 4 | 11 165 | (-) 73848 | 0.037137 |
|
||
| 4 2 1 2 | 10 23 2 2 | 21 261 | (-) 87970 | 0.037137 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9855
|
||
|
||
|
||
Printed all single excitations greater than 0.198263
|
||
|
||
|
||
Printed all double excitations greater than 0.026298
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2777 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 23.7283 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2801 % / 75.9916 %
|
||
|
||
||T1||/||T2|| : 0.5578
|
||
|
||
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 | 125 | | -0.340177 |
|
||
| 3 2 | 1 2 | 79 | | 0.340177 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 2 | 22 23 1 2 | 159 181 | (-) 40299 | 0.795634 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9298
|
||
|
||
|
||
Printed all single excitations greater than 0.097423
|
||
|
||
|
||
Printed all double excitations greater than 0.174667
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.4850 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7859 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3805 % / 2.8336 %
|
||
|
||
||T1||/||T2|| : 5.4875
|
||
|
||
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 | 125 | | 0.664741 |
|
||
| 3 2 | 1 2 | 79 | | -0.664741 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 2 | 22 23 1 2 | 159 181 | (-) 40299 | 0.103332 |
|
||
| 4 1 1 1 | 11 36 1 4 | 11 165 | (-) 73848 | -0.038500 |
|
||
| 4 2 1 2 | 10 23 2 2 | 21 261 | (-) 87970 | 0.038500 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9473
|
||
|
||
|
||
Printed all single excitations greater than 0.196760
|
||
|
||
|
||
Printed all double excitations greater than 0.035856
|
||
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= 0.487946
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.479072 13.036217
|
||
2 0.488348 13.288628
|
||
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= 0.488348
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.479073 13.036238
|
||
2 0.488332 13.288192
|
||
|
||
Converged root to diff. 0.000016 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -459.952390974038281
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0362 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2710 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3502 % / 1.3788 %
|
||
|
||
||T1||/||T2|| : 7.5391
|
||
|
||
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 | 125 | | 0.665837 |
|
||
| 2 3 | 2 2 | 126 | | 0.202146 |
|
||
| 3 2 | 1 2 | 79 | | 0.665837 |
|
||
| 3 2 | 2 2 | 80 | | 0.202146 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 11 36 1 4 | 11 165 | (-) 73848 | 0.037137 |
|
||
| 4 2 1 2 | 10 23 2 2 | 21 261 | (-) 87970 | 0.037137 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9855
|
||
|
||
|
||
Printed all single excitations greater than 0.198263
|
||
|
||
|
||
Printed all double excitations greater than 0.026298
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2882 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 25.7858 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2806 % / 73.9336 %
|
||
|
||
||T1||/||T2|| : 0.5894
|
||
|
||
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 | 125 | | -0.355216 |
|
||
| 3 2 | 1 2 | 79 | | 0.355216 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 2 | 22 23 1 2 | 159 181 | (-) 40299 | 0.784394 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9315
|
||
|
||
|
||
Printed all single excitations greater than 0.101559
|
||
|
||
|
||
Printed all double excitations greater than 0.172295
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.479073
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.479096 13.036856
|
||
|
||
Converged root to diff. -0.000023 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -459.961627378941159
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0369 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2741 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3493 % / 1.3766 %
|
||
|
||
||T1||/||T2|| : 7.5459
|
||
|
||
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 | 125 | | 0.665846 |
|
||
| 2 3 | 2 2 | 126 | | 0.202161 |
|
||
| 3 2 | 1 2 | 79 | | 0.665846 |
|
||
| 3 2 | 2 2 | 80 | | 0.202161 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 11 36 1 4 | 11 165 | (-) 73848 | 0.037087 |
|
||
| 4 2 1 2 | 10 23 2 2 | 21 261 | (-) 87970 | 0.037087 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9855
|
||
|
||
|
||
Printed all single excitations greater than 0.198267
|
||
|
||
|
||
Printed all double excitations greater than 0.026275
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -460.0504024112
|
||
Total MP2 energy: -460.4105313078
|
||
Total CC2 energy: -460.4123603961
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.3468192 | 9.43743 | 76118.012 | 96.83 |
|
||
| ^1A1 | 2 | 0.4963925 | 13.50753 | 108945.568 | 96.72 |
|
||
| ^1A1 | 3 | 0.5229159 | 14.22926 | 114766.764 | 96.27 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.1896808 | 5.16148 | 41630.117 | 99.49 |
|
||
| ^3A1 | 2 | 0.4636611 | 12.61686 | 101761.845 | 99.05 |
|
||
| ^3A1 | 3 | 0.4828130 | 13.13801 | 105965.204 | 98.89 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.1775800 | 4.83220 | 38974.300 | 95.07 |
|
||
| ^1B1 | 2 | 0.4241196 | 11.54088 | 93083.484 | 95.37 |
|
||
| ^1B1 | 3 | 0.4630668 | 12.60069 | 101631.411 | 95.75 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1593262 | 4.33549 | 34968.065 | 98.78 |
|
||
| ^3B1 | 2 | 0.4088932 | 11.12655 | 89741.690 | 98.67 |
|
||
| ^3B1 | 3 | 0.4545621 | 12.36926 | 99764.839 | 98.51 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.1775800 | 4.83220 | 38974.300 | 95.07 |
|
||
| ^1B2 | 2 | 0.4241196 | 11.54088 | 93083.484 | 95.37 |
|
||
| ^1B2 | 3 | 0.4630668 | 12.60069 | 101631.411 | 95.75 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1593262 | 4.33549 | 34968.065 | 98.78 |
|
||
| ^3B2 | 2 | 0.4088932 | 11.12655 | 89741.690 | 98.67 |
|
||
| ^3B2 | 3 | 0.4545621 | 12.36926 | 99764.839 | 98.51 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.4963924 | 13.50753 | 108945.548 | 96.22 |
|
||
| ^1A2 | 2 | 0.4985713 | 13.56681 | 109423.743 | 96.35 |
|
||
| ^1A2 | 3 | 0.5487440 | 14.93208 | 120435.390 | 96.63 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.4828122 | 13.13799 | 105965.028 | 98.89 |
|
||
| ^3A2 | 2 | 0.5000826 | 13.60794 | 109755.442 | 98.74 |
|
||
| ^3A2 | 3 | 0.5279212 | 14.36547 | 115865.310 | 99.04 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -460.0655412098
|
||
2 ^1A1 -459.9159678579
|
||
3 ^1A1 -459.8894445405
|
||
1 ^3A1 -460.2226796231
|
||
2 ^3A1 -459.9486993085
|
||
3 ^3A1 -459.9295473988
|
||
1 ^1B1 -460.2347804175
|
||
2 ^1B1 -459.9882408342
|
||
3 ^1B1 -459.9492936105
|
||
1 ^3B1 -460.2530341681
|
||
2 ^3B1 -460.0034671644
|
||
3 ^3B1 -459.9577983387
|
||
1 ^1B2 -460.2347804175
|
||
2 ^1B2 -459.9882408342
|
||
3 ^1B2 -459.9492936105
|
||
1 ^3B2 -460.2530341681
|
||
2 ^3B2 -460.0034671644
|
||
3 ^3B2 -459.9577983387
|
||
1 ^1A2 -459.9159679519
|
||
2 ^1A2 -459.9137891326
|
||
3 ^1A2 -459.8636163759
|
||
1 ^3A2 -459.9295481971
|
||
2 ^3A2 -459.9122778021
|
||
3 ^3A2 -459.8844391955
|
||
|
||
|
||
Total SCF energy: -460.0504024112
|
||
Total RSTAR energy: -460.4123603961
|
||
Total CCSD energy: -460.4275953977
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.3447775 | 9.38187 | 75669.912 | 94.49 |
|
||
| ^1A1 | 2 | 0.4940198 | 13.44296 | 108424.818 | 95.65 |
|
||
| ^1A1 | 3 | 0.5203817 | 14.16031 | 114210.586 | 93.74 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.1890695 | 5.14484 | 41495.958 | 99.33 |
|
||
| ^3A1 | 2 | 0.4619983 | 12.57161 | 101396.902 | 98.88 |
|
||
| ^3A1 | 3 | 0.4809479 | 13.08726 | 105555.861 | 98.71 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.1707186 | 4.64549 | 37468.398 | 90.88 |
|
||
| ^1B1 | 2 | 0.4238770 | 11.53428 | 93030.256 | 94.19 |
|
||
| ^1B1 | 3 | 0.4644584 | 12.63855 | 101936.824 | 95.07 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1552121 | 4.22354 | 34065.119 | 97.93 |
|
||
| ^3B1 | 2 | 0.4078895 | 11.09924 | 89521.401 | 98.41 |
|
||
| ^3B1 | 3 | 0.4565581 | 12.42358 | 100202.925 | 98.49 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.1707186 | 4.64549 | 37468.398 | 90.88 |
|
||
| ^1B2 | 2 | 0.4238770 | 11.53428 | 93030.256 | 94.19 |
|
||
| ^1B2 | 3 | 0.4644584 | 12.63855 | 101936.824 | 95.07 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1552121 | 4.22354 | 34065.119 | 97.93 |
|
||
| ^3B2 | 2 | 0.4078895 | 11.09924 | 89521.401 | 98.41 |
|
||
| ^3B2 | 3 | 0.4565581 | 12.42358 | 100202.925 | 98.49 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.4940200 | 13.44297 | 108424.848 | 95.10 |
|
||
| ^1A2 | 2 | 0.4959700 | 13.49603 | 108852.829 | 95.26 |
|
||
| ^1A2 | 3 | 0.5447012 | 14.82207 | 119548.100 | 95.38 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.4809489 | 13.08729 | 105556.087 | 98.71 |
|
||
| ^3A2 | 2 | 0.4972824 | 13.53174 | 109140.877 | 98.53 |
|
||
| ^3A2 | 3 | 0.5247870 | 14.28018 | 115177.440 | 98.78 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -460.0828179071
|
||
2 ^1A1 -459.9335755740
|
||
3 ^1A1 -459.9072136749
|
||
1 ^3A1 -460.2385258985
|
||
2 ^3A1 -459.9655971145
|
||
3 ^3A1 -459.9466475011
|
||
1 ^1B1 -460.2568768152
|
||
2 ^1B1 -460.0037183565
|
||
3 ^1B1 -459.9631370468
|
||
1 ^3B1 -460.2723832951
|
||
2 ^3B1 -460.0197058788
|
||
3 ^3B1 -459.9710372731
|
||
1 ^1B2 -460.2568768152
|
||
2 ^1B2 -460.0037183565
|
||
3 ^1B2 -459.9631370468
|
||
1 ^3B2 -460.2723832951
|
||
2 ^3B2 -460.0197058788
|
||
3 ^3B2 -459.9710372731
|
||
1 ^1A2 -459.9335754375
|
||
2 ^1A2 -459.9316254115
|
||
3 ^1A2 -459.8828941680
|
||
1 ^3A2 -459.9466464727
|
||
2 ^3A2 -459.9303129671
|
||
3 ^3A2 -459.9028083607
|
||
|
||
|
||
Total SCF energy: -460.0504024112
|
||
Total RSTAR energy: -460.4275953977
|
||
Total CC3 energy: -460.4407230536
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.3401059 | 9.25475 | 74644.616 | 93.18 |
|
||
| ^1A1 | 2 | 0.4914681 | 13.37353 | 107864.775 | 94.24 |
|
||
| ^1A1 | 3 | 0.5144384 | 13.99858 | 112906.169 | 83.37 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.1909780 | 5.19678 | 41914.830 | 99.23 |
|
||
| ^3A1 | 2 | 0.4607992 | 12.53898 | 101133.729 | 98.51 |
|
||
| ^3A1 | 3 | 0.4790942 | 13.03682 | 105149.016 | 98.27 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.1638475 | 4.45852 | 35960.375 | 88.14 |
|
||
| ^1B1 | 2 | 0.4199248 | 11.42673 | 92162.831 | 92.06 |
|
||
| ^1B1 | 3 | 0.4609521 | 12.54314 | 101167.285 | 93.35 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1505452 | 4.09654 | 33040.858 | 97.31 |
|
||
| ^3B1 | 2 | 0.4048507 | 11.01655 | 88854.467 | 97.63 |
|
||
| ^3B1 | 3 | 0.4533539 | 12.33639 | 99499.670 | 97.76 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.1638475 | 4.45852 | 35960.375 | 88.14 |
|
||
| ^1B2 | 2 | 0.4199248 | 11.42673 | 92162.831 | 92.06 |
|
||
| ^1B2 | 3 | 0.4609521 | 12.54314 | 101167.285 | 93.35 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1505452 | 4.09654 | 33040.858 | 97.31 |
|
||
| ^3B2 | 2 | 0.4048507 | 11.01655 | 88854.467 | 97.63 |
|
||
| ^3B2 | 3 | 0.4533539 | 12.33639 | 99499.670 | 97.76 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.4914653 | 13.37345 | 107864.165 | 93.50 |
|
||
| ^1A2 | 2 | 0.4934435 | 13.42728 | 108298.337 | 93.76 |
|
||
| ^1A2 | 3 | 0.5336055 | 14.52014 | 117112.863 | 21.66 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.4790957 | 13.03686 | 105149.346 | 98.27 |
|
||
| ^3A2 | 2 | 0.4883321 | 13.28819 | 107176.502 | 25.79 |
|
||
| ^3A2 | 3 | 0.4955630 | 13.48495 | 108763.497 | 96.79 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -460.1006171563
|
||
2 ^1A1 -459.9492549742
|
||
3 ^1A1 -459.9262846921
|
||
1 ^3A1 -460.2497450332
|
||
2 ^3A1 -459.9799238733
|
||
3 ^3A1 -459.9616288822
|
||
1 ^1B1 -460.2768755272
|
||
2 ^1B1 -460.0207982953
|
||
3 ^1B1 -459.9797709802
|
||
1 ^3B1 -460.2901778247
|
||
2 ^3B1 -460.0358723114
|
||
3 ^3B1 -459.9873691966
|
||
1 ^1B2 -460.2768755272
|
||
2 ^1B2 -460.0207982953
|
||
3 ^1B2 -459.9797709802
|
||
1 ^3B2 -460.2901778247
|
||
2 ^3B2 -460.0358723114
|
||
3 ^3B2 -459.9873691966
|
||
1 ^1A2 -459.9492577524
|
||
2 ^1A2 -459.9472795177
|
||
3 ^1A2 -459.9071175834
|
||
1 ^3A2 -459.9616273789
|
||
2 ^3A2 -459.9523909740
|
||
3 ^3A2 -459.9451600952
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 92536.397 23201.723
|
||
|
||
|
||
Date and time (Linux) : Thu Jan 23 02:01:34 2020
|
||
Host name : nazare095.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 25 hours 42 minutes 22 seconds
|
||
Total wall time used in DALTON: 6 hours 26 minutes 43 seconds
|
||
|
||
|
||
Date and time (Linux) : Thu Jan 23 02:01:34 2020
|
||
Host name : nazare095.cluster
|