17585 lines
796 KiB
Plaintext
17585 lines
796 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
|
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is not to be reproduced for further distribution without
|
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the written permission of the authors or their representatives.
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See the home page "http://daltonprogram.org" for further information.
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If results obtained with this code are published,
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the appropriate citations would be both of:
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K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
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||
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
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P. Dahle, E. K. Dalskov, U. Ekstroem,
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T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
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||
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
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||
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
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||
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
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||
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
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P. Joergensen, J. Kauczor, S. Kirpekar,
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T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
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J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
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||
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
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||
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
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J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
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T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
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T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
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A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
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B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
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K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
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E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
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O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
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and H. Agren,
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"The Dalton quantum chemistry program system",
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WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
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and
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Dalton, a Molecular Electronic Structure Program,
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Release Dalton2017.alpha (2017), see http://daltonprogram.org
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----------------------------------------------------------------------------
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Authors in alphabetical order (major contribution(s) in parenthesis):
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Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
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Celestino Angeli, University of Ferrara, Italy (NEVPT2)
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||
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
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||
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
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Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
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Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
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Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
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Ove Christiansen, Aarhus University, Denmark (CC module)
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||
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
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Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
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Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
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Paal Dahle, University of Oslo, Norway (Parallelization)
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Erik K. Dalskov, UNI-C, Denmark (SOPPA)
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Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
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Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
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||
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
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||
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
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Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
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Heike Fliegl, University of Oslo, Norway (CCSD(R12))
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||
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
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||
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
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||
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
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||
Kasper Hald, Aarhus University, Denmark (CC module)
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Asger Halkier, Aarhus University, Denmark (CC module)
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Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
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||
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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||
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
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||
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
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||
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
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||
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
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||
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
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||
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
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||
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
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||
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
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||
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
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||
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
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Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
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||
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
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||
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
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||
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
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||
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
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||
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
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||
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
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||
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
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||
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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||
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
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Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
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Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
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||
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
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||
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
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||
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
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||
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
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||
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
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||
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
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||
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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||
Anders Osted, Copenhagen University, Denmark (QM/MM)
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||
Martin J. Packer, University of Sheffield, UK (SOPPA)
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||
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
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Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
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Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
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||
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
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||
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
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||
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
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||
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
|
||
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
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||
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
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||
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
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||
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
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||
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
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||
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
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||
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
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||
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
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||
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
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||
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
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||
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
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||
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
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||
David P. Tew, University of Bristol, England (CCSD(R12))
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||
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
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||
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
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||
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
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--------------------------------------------------------------------------------
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Date and time (Linux) : Wed Oct 9 09:58:26 2019
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Host name : nazare014.cluster
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* Work memory size : 6400000000 = 47.684 gigabytes.
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* Directories for basis set searches:
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1) /home/CEISAM/jacquemin-d/TITOU/F2/DZ-FC
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2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
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Compilation information
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-----------------------
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Who compiled | blondel-a
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Host | jaws.cluster
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||
System | Linux-3.10.0-862.9.1.el7.x86_64
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||
CMake generator | Unix Makefiles
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||
Processor | x86_64
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||
64-bit integers | ON
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||
MPI | OFF
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||
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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||
| ibraries_2018.3.222/linux/bin/intel64/ifort
|
||
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
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||
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
||
| ibraries_2018.3.222/linux/bin/intel64/icc
|
||
C compiler version | icc (ICC) 18.0.3 20180410
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||
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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||
| ibraries_2018.3.222/linux/bin/intel64/icpc
|
||
C++ compiler version | icpc (ICC) 18.0.3 20180410
|
||
Static linking | ON
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||
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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||
.FREEZE
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||
2 0
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*CCEXCI
|
||
.NCCEXCI
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||
3 3 3 3 3 3 3 3
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3 3 3 3 3 3 3 3
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||
**END OF DALTON INPUT
|
||
|
||
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||
Content of the .mol file
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||
----------------------------
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BASIS
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cc-pVDZ
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N2/Scan
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Dalton Run w/o symmetry
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||
AtomTypes=1 Charge=0 Cartesian
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||
Charge=9.0 Atoms=2
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F 0.0000000 0.0000000000 0.000
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||
F 0.00000000 0.0000000000 1.400
|
||
|
||
|
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*******************************************************************
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||
*********** Output from DALTON general input processing ***********
|
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*******************************************************************
|
||
|
||
--------------------------------------------------------------------------------
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Overall default print level: 0
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||
Print level for DALTON.STAT: 1
|
||
|
||
HERMIT 1- and 2-electron integral sections will be executed
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||
"Old" integral transformation used (limited to max 255 basis functions)
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Wave function sections will be executed (SIRIUS module)
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||
--------------------------------------------------------------------------------
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|
||
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****************************************************************************
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*************** 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: N2/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: 9.00000
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Number of symmetry independent centers: 2
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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 = 9 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
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SYMADD: Requested addition of symmetry
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--------------------------------------
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Symmetry test threshold: 5.00E-06
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|
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@ The molecule is centered at center of mass and rotated
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@ so principal axes of inertia are along coordinate axes.
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|
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Symmetry class found: D(oo,h)
|
||
|
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Symmetry Independent Centres
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----------------------------
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9 : 0.00000000 0.00000000 0.70000000 Isotope 1
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||
|
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The following elements were found: X Y Z
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|
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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: D(oo,h)
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@ Represented as: D2h
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|
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@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
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* The point group was generated by:
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Reflection in the yz-plane
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Reflection in the xz-plane
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Reflection in the xy-plane
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||
|
||
* Group multiplication table
|
||
|
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| E C2z C2y C2x i Oxy Oxz Oyz
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-----+----------------------------------------
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E | E C2z C2y C2x i Oxy Oxz Oyz
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C2z | C2z E C2x C2y Oxy i Oyz Oxz
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C2y | C2y C2x E C2z Oxz Oyz i Oxy
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C2x | C2x C2y C2z E Oyz Oxz Oxy i
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i | i Oxy Oxz Oyz E C2z C2y C2x
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||
Oxy | Oxy i Oyz Oxz C2z E C2x C2y
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||
Oxz | Oxz Oyz i Oxy C2y C2x E C2z
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Oyz | Oyz Oxz Oxy i C2x C2y C2z E
|
||
|
||
* Character table
|
||
|
||
| E C2z C2y C2x i Oxy Oxz Oyz
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||
-----+----------------------------------------
|
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Ag | 1 1 1 1 1 1 1 1
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||
B3u | 1 -1 -1 1 -1 1 1 -1
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||
B2u | 1 -1 1 -1 -1 1 -1 1
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||
B1g | 1 1 -1 -1 1 1 -1 -1
|
||
B1u | 1 1 -1 -1 -1 -1 1 1
|
||
B2g | 1 -1 1 -1 1 -1 1 -1
|
||
B3g | 1 -1 -1 1 1 -1 -1 1
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||
Au | 1 1 1 1 -1 -1 -1 -1
|
||
|
||
* Direct product table
|
||
|
||
| Ag B3u B2u B1g B1u B2g B3g Au
|
||
-----+----------------------------------------
|
||
Ag | Ag B3u B2u B1g B1u B2g B3g Au
|
||
B3u | B3u Ag B1g B2u B2g B1u Au B3g
|
||
B2u | B2u B1g Ag B3u B3g Au B1u B2g
|
||
B1g | B1g B2u B3u Ag Au B3g B2g B1u
|
||
B1u | B1u B2g B3g Au Ag B3u B2u B1g
|
||
B2g | B2g B1u Au B3g B3u Ag B1g B2u
|
||
B3g | B3g Au B1u B2g B2u B1g Ag B3u
|
||
Au | Au B3g B2g B1u B1g B2u B3u Ag
|
||
|
||
|
||
Isotopic Masses
|
||
---------------
|
||
|
||
F _1 18.998403
|
||
F _2 18.998403
|
||
|
||
Total mass: 37.996806 amu
|
||
Natural abundance: 100.000 %
|
||
|
||
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
||
|
||
|
||
Atoms and basis sets
|
||
--------------------
|
||
|
||
Number of atom types : 1
|
||
Total number of atoms: 2
|
||
|
||
Basis set used is "cc-pVDZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
F 2 9.0000 27 15 [9s4p1d|3s2p1d]
|
||
----------------------------------------------------------------------
|
||
total: 2 18.0000 54 30
|
||
----------------------------------------------------------------------
|
||
Cartesian basis used.
|
||
(Note that d, f, ... atomic GTOs are not all normalized.)
|
||
|
||
Threshold for neglecting AO integrals: 1.00D-12
|
||
|
||
|
||
Cartesian Coordinates (a.u.)
|
||
----------------------------
|
||
|
||
Total number of coordinates: 6
|
||
F / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 0.7000000000
|
||
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.7000000000
|
||
|
||
|
||
Symmetry Coordinates
|
||
--------------------
|
||
|
||
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 F z [ 3 - 6 ]/2
|
||
|
||
Symmetry B3u ( 2)
|
||
|
||
2 F x [ 1 + 4 ]/2
|
||
|
||
Symmetry B2u ( 3)
|
||
|
||
3 F y [ 2 + 5 ]/2
|
||
|
||
Symmetry B1u ( 5)
|
||
|
||
4 F z [ 3 + 6 ]/2
|
||
|
||
Symmetry B2g ( 6)
|
||
|
||
5 F x [ 1 - 4 ]/2
|
||
|
||
Symmetry B3g ( 7)
|
||
|
||
6 F y [ 2 - 5 ]/2
|
||
|
||
|
||
Interatomic separations (in Angstrom):
|
||
--------------------------------------
|
||
|
||
F _1 F _2
|
||
------ ------
|
||
F _1: 0.000000
|
||
F _2: 0.740848 0.000000
|
||
|
||
|
||
Max interatomic separation is 0.7408 Angstrom ( 1.4000 Bohr)
|
||
between atoms 2 and 1, "F _2" and "F _1".
|
||
|
||
Min YX interatomic separation is 0.7408 Angstrom ( 1.4000 Bohr)
|
||
|
||
@ WARNING: Number of short HX and YX bond lengths: 0 1
|
||
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
|
||
@ WARNING: but "Angstrom" was not specified in .mol file
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: F _2 F _1 0.740848
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 5.213693 0.000000 1.000000 0.000000
|
||
IC 5.213693 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 96933.02 MHz ( 3.233338 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 57.857142857143 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 8 3 3 1 8 3 3 1
|
||
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 F s 1 + 2
|
||
2 F s 3 + 4
|
||
3 F s 5 + 6
|
||
4 F pz 11 - 12
|
||
5 F pz 17 - 18
|
||
6 F dxx 19 + 20
|
||
7 F dyy 25 + 26
|
||
8 F dzz 29 + 30
|
||
|
||
|
||
Symmetry B3u( 2)
|
||
|
||
9 F px 7 + 8
|
||
10 F px 13 + 14
|
||
11 F dxz 23 - 24
|
||
|
||
|
||
Symmetry B2u( 3)
|
||
|
||
12 F py 9 + 10
|
||
13 F py 15 + 16
|
||
14 F dyz 27 - 28
|
||
|
||
|
||
Symmetry B1g( 4)
|
||
|
||
15 F dxy 21 + 22
|
||
|
||
|
||
Symmetry B1u( 5)
|
||
|
||
16 F s 1 - 2
|
||
17 F s 3 - 4
|
||
18 F s 5 - 6
|
||
19 F pz 11 + 12
|
||
20 F pz 17 + 18
|
||
21 F dxx 19 - 20
|
||
22 F dyy 25 - 26
|
||
23 F dzz 29 - 30
|
||
|
||
|
||
Symmetry B2g( 6)
|
||
|
||
24 F px 7 - 8
|
||
25 F px 13 - 14
|
||
26 F dxz 23 + 24
|
||
|
||
|
||
Symmetry B3g( 7)
|
||
|
||
27 F py 9 - 10
|
||
28 F py 15 - 16
|
||
29 F dyz 27 + 28
|
||
|
||
|
||
Symmetry Au ( 8)
|
||
|
||
30 F dxy 21 - 22
|
||
|
||
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
|
||
|
||
Symmetries of magnetic field: B3g(7) B2g(6) B1g(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
|
||
--------------------------------------
|
||
|
||
All dipole components are zero by symmetry
|
||
|
||
|
||
|
||
Threshold for neglecting two-electron integrals: 1.00D-12
|
||
HERMIT - Number of two-electron integrals written: 15467 ( 14.3% )
|
||
HERMIT - Megabytes written: 0.179
|
||
|
||
Total CPU time used in HERMIT: 0.06 seconds
|
||
Total wall time used in HERMIT: 0.02 seconds
|
||
|
||
|
||
.----------------------------------.
|
||
| End of Integral Section (HERMIT) |
|
||
`----------------------------------'
|
||
|
||
|
||
|
||
.--------------------------------------------.
|
||
| Starting in Wave Function Section (SIRIUS) |
|
||
`--------------------------------------------'
|
||
|
||
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
|
||
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
|
||
|
||
*** Output from Huckel module :
|
||
|
||
Using EWMO model: F
|
||
Using EHT model: T
|
||
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
|
||
|
||
Huckel EHT eigenvalues for symmetry : 1
|
||
-26.496021 -2.263869 -0.629950
|
||
|
||
Huckel EHT eigenvalues for symmetry : 2
|
||
-0.964625
|
||
|
||
Huckel EHT eigenvalues for symmetry : 3
|
||
-0.964625
|
||
|
||
Huckel EHT eigenvalues for symmetry : 5
|
||
-26.453360 -1.260442 -0.266759
|
||
|
||
Huckel EHT eigenvalues for symmetry : 6
|
||
-0.495375
|
||
|
||
Huckel EHT eigenvalues for symmetry : 7
|
||
-0.495375
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:58:26 2019
|
||
Host name : nazare014.cluster
|
||
|
||
Title lines from ".mol" input file:
|
||
N2/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 EHT " 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 8 (point group: D2h)
|
||
@ Reference state symmetry 1 (irrep name : Ag )
|
||
|
||
Orbital specifications
|
||
======================
|
||
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
|
||
@ | Ag B3u B2u B1g B1u B2g B3g Au
|
||
--- | --- --- --- --- --- --- --- ---
|
||
@ Total number of orbitals 30 | 8 3 3 1 8 3 3 1
|
||
@ Number of basis functions 30 | 8 3 3 1 8 3 3 1
|
||
|
||
** Automatic occupation of RHF orbitals **
|
||
|
||
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
||
-- Initial occupation of symmetries is :
|
||
@ Occupied SCF orbitals 9 | 3 1 1 0 2 1 1 0
|
||
|
||
Maximum number of Fock iterations 0
|
||
Maximum number of DIIS iterations 60
|
||
Maximum number of QC-SCF iterations 60
|
||
Threshold for SCF convergence 1.00D-06
|
||
|
||
|
||
Changes of defaults for CC:
|
||
---------------------------
|
||
|
||
|
||
-Iterative triple excitations included
|
||
|
||
-Implicit frozen core calculation
|
||
-Excitation energies calculated
|
||
|
||
|
||
|
||
***********************************************
|
||
***** DIIS acceleration of SCF iterations *****
|
||
***********************************************
|
||
|
||
C1-DIIS algorithm; max error vectors = 8
|
||
|
||
Automatic occupation of symmetries with 18 electrons.
|
||
|
||
Iter Total energy Error norm Delta(E) SCF occupation
|
||
-----------------------------------------------------------------------------
|
||
|
||
Calculating AOSUPINT
|
||
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
||
Threshold for discarding integrals : 1.00D-12 )
|
||
@ 1 -195.970064016 5.84D+00 -1.96D+02 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.959548
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -196.944715307 1.34D+00 -9.75D-01 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.948722
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -197.016672794 4.64D-01 -7.20D-02 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.963609
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -197.024019832 5.38D-02 -7.35D-03 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.959298
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -197.024211202 6.34D-03 -1.91D-04 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.959663
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -197.024213310 7.07D-04 -2.11D-06 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.959619
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -197.024213340 8.22D-05 -3.07D-08 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.959622
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -197.024213341 2.26D-06 -2.18D-10 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.959621
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -197.024213341 2.95D-07 -2.84D-13 3 1 1 0 2 1 1 0
|
||
|
||
@ *** DIIS converged in 9 iterations !
|
||
@ Converged SCF energy, gradient: -197.024213340595 2.95D-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 : 3 1 1 0 2 1 1 0
|
||
|
||
Sym Hartree-Fock orbital energies
|
||
|
||
1 Ag -26.40895921 -2.74543879 -1.05959339 1.14832378 1.52585731
|
||
3.28000880 5.07875715 7.77039962
|
||
|
||
2 B3u -1.28789061 1.17930448 3.58799581
|
||
|
||
3 B2u -1.28789061 1.17930448 3.58799581
|
||
|
||
4 B1g 3.28000880
|
||
|
||
5 B1u -26.39719132 -1.22517159 0.88302364 2.14291870 2.97712446
|
||
4.43558246 6.53904806 8.77983206
|
||
|
||
6 B2g -0.30645087 1.52983649 5.82423043
|
||
|
||
7 B3g -0.30645087 1.52983649 5.82423043
|
||
|
||
8 Au 4.43558246
|
||
|
||
E(LUMO) : 0.88302364 au (symmetry 5)
|
||
- E(HOMO) : -0.30645087 au (symmetry 6)
|
||
------------------------------------------
|
||
gap : 1.18947452 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.027 0.007
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -197.024213340595
|
||
@ Nuclear repulsion: 57.857142857143
|
||
@ Electronic energy: -254.881356197738
|
||
|
||
@ Final gradient norm: 0.000000295121
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:58:26 2019
|
||
Host name : nazare014.cluster
|
||
|
||
|
||
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
||
|
||
File label for MO orbitals: 9Oct19 FOCKDIIS
|
||
|
||
(Only coefficients > 0.0100 are printed.)
|
||
|
||
Molecular orbitals for symmetry species 1 (Ag )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :s 0.7073 -0.0230 -0.0100 0.1453 0.3674 -0.0000 0.2695
|
||
2 F :s 0.0068 0.6473 0.2274 0.5093 1.5680 -0.0000 0.5634
|
||
3 F :s -0.0023 -0.2288 0.2327 -0.2715 -1.9335 0.0000 -0.7212
|
||
4 F :pz -0.0042 -0.4032 0.6607 -0.4900 0.4391 0.0000 -0.3593
|
||
5 F :pz 0.0030 0.1671 -0.1419 1.2966 -0.3569 -0.0000 0.7139
|
||
6 F :dxx -0.0011 -0.0102 0.0080 0.0066 0.0843 0.3227 0.3547
|
||
7 F :dyy -0.0011 -0.0102 0.0080 0.0066 0.0843 -0.3227 0.3547
|
||
8 F :dzz -0.0005 0.0244 -0.0239 0.0398 0.1057 0.0000 -0.3528
|
||
|
||
Orbital 8
|
||
1 F :s 0.5511
|
||
2 F :s 3.3391
|
||
3 F :s -1.2925
|
||
4 F :pz -0.1480
|
||
5 F :pz 0.1142
|
||
6 F :dxx -0.5062
|
||
7 F :dyy -0.5062
|
||
8 F :dzz -0.7074
|
||
|
||
Molecular orbitals for symmetry species 2 (B3u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 F :px 0.7108 -0.7956 0.4265
|
||
2 F :px -0.1466 0.9773 -0.2777
|
||
3 F :dxz -0.0483 0.0758 0.6023
|
||
|
||
Molecular orbitals for symmetry species 3 (B2u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 F :py 0.7108 -0.7956 0.4265
|
||
2 F :py -0.1466 0.9773 -0.2777
|
||
3 F :dyz -0.0483 0.0758 0.6023
|
||
|
||
Molecular orbitals for symmetry species 4 (B1g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1
|
||
1 F :dxy 0.6454
|
||
|
||
Molecular orbitals for symmetry species 5 (B1u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :s 0.7097 -0.0038 -0.0598 0.2012 0.6754 -0.0000 -0.5232
|
||
2 F :s 0.0106 0.6258 0.1904 0.4668 2.7314 -0.0000 -2.0948
|
||
3 F :s -0.0061 0.1993 4.6469 -3.0229 -9.0297 0.0000 -0.6645
|
||
4 F :pz -0.0083 0.3321 0.0357 1.0697 -0.2277 -0.0000 2.0089
|
||
5 F :pz 0.0043 -0.0980 -2.6661 0.2609 2.9295 -0.0000 -0.1142
|
||
6 F :dxx -0.0009 0.0056 -0.0151 -0.0188 0.1407 -0.3954 0.3251
|
||
7 F :dyy -0.0009 0.0056 -0.0151 -0.0188 0.1407 0.3954 0.3251
|
||
8 F :dzz 0.0009 -0.0149 -0.0010 0.2051 -0.0309 0.0000 -0.6663
|
||
|
||
Orbital 8
|
||
1 F :s -0.1125
|
||
2 F :s 1.2652
|
||
3 F :s 3.8168
|
||
4 F :pz 0.8916
|
||
5 F :pz -1.8040
|
||
6 F :dxx -0.6393
|
||
7 F :dyy -0.6393
|
||
8 F :dzz -0.8351
|
||
|
||
Molecular orbitals for symmetry species 6 (B2g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 F :px 0.7943 0.9403 -0.5575
|
||
2 F :px 0.2461 -1.7718 -0.1510
|
||
3 F :dxz 0.0110 0.0501 1.1437
|
||
|
||
Molecular orbitals for symmetry species 7 (B3g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 F :py 0.7943 0.9403 -0.5575
|
||
2 F :py 0.2461 -1.7718 -0.1510
|
||
3 F :dyz 0.0110 0.0501 1.1437
|
||
|
||
Molecular orbitals for symmetry species 8 (Au )
|
||
------------------------------------------------
|
||
|
||
Orbital 1
|
||
1 F :dxy 0.7908
|
||
|
||
Total CPU time used in SIRIUS : 0.05 seconds
|
||
Total wall time used in SIRIUS : 0.01 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:58:26 2019
|
||
Host name : nazare014.cluster
|
||
|
||
NOTE: 1 informational messages have been issued.
|
||
Check output, result, and error files for "INFO".
|
||
|
||
NOTE: 1 warnings have been issued.
|
||
Check output, result, and error files for "WARNING".
|
||
|
||
|
||
.---------------------------------------.
|
||
| End of Wave Function Section (SIRIUS) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
.------------------------------------------.
|
||
| Starting in Coupled Cluster Section (CC) |
|
||
`------------------------------------------'
|
||
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* START OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
I am freezing!
|
||
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.4090
|
||
Freezing HF-orbital 16 of symmetry 5 and with orbital energy -26.3972
|
||
In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0
|
||
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 24
|
||
Number of t2 amplitudes : 1517
|
||
Total number of amplitudes in ccsd : 1541
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -197.3545591974277897
|
||
Iter. 1: Coupled cluster CC2 energy : -197.3544584670298150
|
||
Iter. 2: Coupled cluster CC2 energy : -197.3554349519543507
|
||
Iter. 3: Coupled cluster CC2 energy : -197.3555050505798363
|
||
Iter. 4: Coupled cluster CC2 energy : -197.3555030799477947
|
||
Iter. 5: Coupled cluster CC2 energy : -197.3555031535925366
|
||
Iter. 6: Coupled cluster CC2 energy : -197.3555031525090158
|
||
|
||
CC2 energy converged to within 0.10D-07 is -197.355503152509
|
||
Final 2-norm of the CC vector function: 4.68006876D-06
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -197.0242133406
|
||
|
||
Total MP2 energy: -197.3545591974
|
||
|
||
Total CC2 energy: -197.3555031525
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 1541
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 23
|
||
Start vector guessed from diagonal
|
||
... selected element no. 21
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.3246898170 36.0466435687
|
||
2 1.4704227538 40.0122385059
|
||
3 1.6364939979 44.5312669353
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -196.030813335535697
|
||
@@ 1 2 -195.885080398665508
|
||
@@ 1 3 -195.719009154565754
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.0466 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9757 %
|
||
|
||
Double Excitation Contribution : 1.0243 %
|
||
|
||
||T1||/||T2|| : 9.8298
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 21 | | -0.701124 |
|
||
| 7 7 | 1 1 | 23 | | 0.701124 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 6 1 | 1 1 1 2 | 21 6 | 216 | 0.006958 |
|
||
| 6 1 6 1 | 1 2 1 2 | 21 7 | 217 | -0.009431 |
|
||
| 7 1 7 1 | 1 1 1 2 | 23 6 | 259 | -0.006958 |
|
||
| 7 1 7 1 | 1 2 1 2 | 23 7 | 260 | 0.009431 |
|
||
| 6 2 6 2 | 1 1 1 1 | 21 11 | 221 | 0.013271 |
|
||
| 7 2 7 2 | 1 1 1 1 | 23 11 | 264 | -0.007823 |
|
||
| 6 3 6 3 | 1 1 1 1 | 21 13 | 223 | 0.007823 |
|
||
| 7 3 7 3 | 1 1 1 1 | 23 13 | 266 | -0.013271 |
|
||
| 6 5 6 5 | 1 1 1 1 | 21 15 | 225 | -0.010454 |
|
||
| 6 5 6 5 | 1 3 1 1 | 21 17 | 227 | -0.004247 |
|
||
| 7 5 7 5 | 1 1 1 1 | 23 15 | 268 | 0.010454 |
|
||
| 7 5 7 5 | 1 3 1 1 | 23 17 | 270 | 0.004247 |
|
||
| 6 6 6 6 | 1 1 1 1 | 21 21 | 231 | -0.019829 |
|
||
| 6 6 6 6 | 2 1 1 1 | 22 21 | 252 | -0.004743 |
|
||
| 7 7 7 7 | 1 1 1 1 | 23 23 | 276 | 0.019829 |
|
||
| 7 7 7 7 | 2 1 1 1 | 24 23 | 299 | 0.004743 |
|
||
| 6 2 5 1 | 1 2 1 2 | 11 4 | 359 | -0.009366 |
|
||
| 5 2 6 1 | 1 2 1 2 | 13 4 | 382 | 0.004637 |
|
||
| 5 2 6 1 | 3 2 1 2 | 15 4 | 409 | 0.004755 |
|
||
| 6 1 5 2 | 1 1 1 1 | 11 5 | 360 | 0.004523 |
|
||
| 6 1 5 2 | 1 3 1 1 | 11 7 | 362 | -0.008792 |
|
||
| 5 1 6 2 | 1 3 1 1 | 13 7 | 385 | 0.004630 |
|
||
| 5 1 6 2 | 3 3 1 1 | 15 7 | 412 | 0.006155 |
|
||
| 6 4 5 3 | 1 1 1 1 | 11 10 | 365 | -0.008993 |
|
||
| 5 4 6 3 | 1 1 1 1 | 13 10 | 388 | 0.004449 |
|
||
| 5 4 6 3 | 3 1 1 1 | 15 10 | 415 | 0.005901 |
|
||
| 5 6 6 5 | 1 1 1 1 | 13 11 | 389 | -0.007174 |
|
||
| 5 6 6 5 | 2 1 1 1 | 14 11 | 402 | 0.004504 |
|
||
| 5 6 6 5 | 4 1 1 1 | 16 11 | 431 | 0.007138 |
|
||
| 8 6 7 5 | 1 1 1 1 | 19 11 | 482 | -0.010260 |
|
||
| 5 5 6 6 | 2 1 1 1 | 14 13 | 404 | -0.006714 |
|
||
| 5 5 6 6 | 3 1 1 1 | 15 13 | 418 | 0.005407 |
|
||
| 5 5 6 6 | 4 1 1 1 | 16 13 | 433 | -0.006137 |
|
||
| 5 5 6 6 | 3 2 1 1 | 15 14 | 419 | -0.008508 |
|
||
| 5 5 6 6 | 4 3 1 1 | 16 15 | 435 | -0.007209 |
|
||
| 7 3 5 1 | 1 2 1 2 | 11 4 | 549 | 0.009366 |
|
||
| 5 3 7 1 | 1 2 1 2 | 14 4 | 585 | -0.004637 |
|
||
| 5 3 7 1 | 3 2 1 2 | 16 4 | 614 | -0.004755 |
|
||
| 7 4 5 2 | 1 1 1 1 | 11 5 | 550 | 0.008993 |
|
||
| 5 4 7 2 | 1 1 1 1 | 14 5 | 586 | -0.004449 |
|
||
| 5 4 7 2 | 3 1 1 1 | 16 5 | 615 | -0.005901 |
|
||
| 7 1 5 3 | 1 1 1 1 | 11 6 | 551 | -0.004523 |
|
||
| 7 1 5 3 | 1 3 1 1 | 11 8 | 553 | -0.008792 |
|
||
| 5 1 7 3 | 1 3 1 1 | 14 8 | 589 | 0.004630 |
|
||
| 5 1 7 3 | 3 3 1 1 | 16 8 | 618 | 0.006155 |
|
||
| 8 7 6 5 | 1 1 1 1 | 13 11 | 579 | 0.010260 |
|
||
| 5 7 7 5 | 1 1 1 1 | 14 11 | 592 | 0.007174 |
|
||
| 5 7 7 5 | 2 1 1 1 | 15 11 | 606 | -0.004504 |
|
||
| 5 7 7 5 | 4 1 1 1 | 17 11 | 637 | 0.007138 |
|
||
| 5 5 7 7 | 2 1 1 1 | 15 14 | 609 | 0.006714 |
|
||
| 5 5 7 7 | 3 1 1 1 | 16 14 | 624 | -0.005407 |
|
||
| 5 5 7 7 | 4 1 1 1 | 17 14 | 640 | -0.006137 |
|
||
| 5 5 7 7 | 3 2 1 1 | 16 15 | 625 | 0.008508 |
|
||
| 5 5 7 7 | 4 3 1 1 | 17 16 | 642 | -0.007209 |
|
||
| 7 4 6 1 | 1 1 1 1 | 8 1 | 709 | 0.004727 |
|
||
| 7 4 6 1 | 1 1 1 2 | 8 2 | 710 | 0.004276 |
|
||
| 6 4 7 1 | 1 1 1 1 | 10 1 | 726 | -0.004727 |
|
||
| 6 4 7 1 | 1 1 1 2 | 10 2 | 727 | -0.004276 |
|
||
| 7 8 6 5 | 1 1 1 1 | 8 7 | 715 | 0.005832 |
|
||
| 6 8 7 5 | 1 1 1 1 | 10 7 | 732 | -0.005832 |
|
||
| 6 5 2 1 | 1 1 1 1 | 13 1 | 825 | -0.006343 |
|
||
| 6 5 2 1 | 1 2 1 1 | 13 2 | 826 | 0.009530 |
|
||
| 6 5 2 1 | 1 3 1 1 | 13 3 | 827 | -0.008366 |
|
||
| 6 5 2 1 | 1 2 1 2 | 13 8 | 832 | -0.014335 |
|
||
| 7 5 3 1 | 1 1 1 1 | 15 1 | 852 | 0.006343 |
|
||
| 7 5 3 1 | 1 2 1 1 | 15 2 | 853 | -0.009530 |
|
||
| 7 5 3 1 | 1 3 1 1 | 15 3 | 854 | 0.008366 |
|
||
| 7 5 3 1 | 1 2 1 2 | 15 8 | 859 | 0.014335 |
|
||
| 2 5 6 1 | 1 1 1 1 | 22 1 | 978 | -0.004573 |
|
||
| 2 5 6 1 | 1 2 1 1 | 22 2 | 979 | 0.007333 |
|
||
| 2 5 6 1 | 1 3 1 1 | 22 3 | 980 | -0.005569 |
|
||
| 2 5 6 1 | 1 2 1 2 | 22 8 | 985 | -0.011519 |
|
||
| 2 5 6 1 | 2 2 1 2 | 23 8 | 1007 | 0.004352 |
|
||
| 3 5 7 1 | 1 1 1 1 | 24 1 | 1023 | 0.004573 |
|
||
| 3 5 7 1 | 1 2 1 1 | 24 2 | 1024 | -0.007333 |
|
||
| 3 5 7 1 | 1 3 1 1 | 24 3 | 1025 | 0.005569 |
|
||
| 3 5 7 1 | 1 2 1 2 | 24 8 | 1030 | 0.011519 |
|
||
| 3 5 7 1 | 2 2 1 2 | 25 8 | 1054 | -0.004352 |
|
||
| 6 6 2 2 | 1 1 1 1 | 13 13 | 837 | -0.015845 |
|
||
| 1 6 5 2 | 2 1 1 1 | 18 13 | 912 | -0.012848 |
|
||
| 2 6 6 2 | 2 1 1 1 | 23 13 | 1012 | -0.010912 |
|
||
| 3 6 7 2 | 1 1 1 1 | 24 13 | 1035 | 0.020010 |
|
||
| 3 6 7 2 | 2 1 1 1 | 25 13 | 1059 | -0.015223 |
|
||
| 7 7 3 3 | 1 1 1 1 | 15 15 | 866 | 0.015845 |
|
||
| 1 7 5 3 | 2 1 1 1 | 18 15 | 914 | 0.012848 |
|
||
| 2 7 6 3 | 1 1 1 1 | 22 15 | 992 | -0.020010 |
|
||
| 2 7 6 3 | 2 1 1 1 | 23 15 | 1014 | 0.015223 |
|
||
| 3 7 7 3 | 2 1 1 1 | 25 15 | 1061 | 0.010912 |
|
||
| 2 1 6 5 | 1 2 1 1 | 22 18 | 995 | -0.008501 |
|
||
| 2 1 6 5 | 2 2 1 1 | 23 18 | 1017 | 0.004274 |
|
||
| 3 1 7 5 | 1 2 1 1 | 24 18 | 1040 | 0.008501 |
|
||
| 3 1 7 5 | 2 2 1 1 | 25 18 | 1064 | -0.004274 |
|
||
| 2 2 6 6 | 1 1 1 1 | 22 22 | 999 | 0.006767 |
|
||
| 2 2 6 6 | 2 1 1 1 | 23 22 | 1021 | -0.014956 |
|
||
| 2 2 6 6 | 2 2 1 1 | 23 23 | 1022 | 0.004067 |
|
||
| 3 2 7 6 | 2 1 1 1 | 25 22 | 1068 | -0.007621 |
|
||
| 3 2 7 6 | 1 2 1 1 | 24 23 | 1045 | 0.007621 |
|
||
| 3 3 7 7 | 1 1 1 1 | 24 24 | 1046 | -0.006767 |
|
||
| 3 3 7 7 | 2 1 1 1 | 25 24 | 1070 | 0.014956 |
|
||
| 3 3 7 7 | 2 2 1 1 | 25 25 | 1071 | -0.004067 |
|
||
| 2 6 5 1 | 2 1 1 2 | 13 3 | 1152 | -0.006593 |
|
||
| 1 6 6 1 | 3 1 1 2 | 16 3 | 1194 | -0.004550 |
|
||
| 4 6 7 1 | 1 1 1 1 | 19 1 | 1243 | -0.004917 |
|
||
| 4 6 7 1 | 1 1 1 2 | 19 3 | 1245 | -0.006351 |
|
||
| 1 2 6 5 | 2 2 1 1 | 15 13 | 1189 | 0.004348 |
|
||
| 1 1 6 6 | 3 2 1 1 | 16 15 | 1206 | 0.006146 |
|
||
| 3 7 5 1 | 2 1 1 2 | 13 3 | 1342 | 0.006593 |
|
||
| 4 7 6 1 | 1 1 1 1 | 14 1 | 1353 | 0.004917 |
|
||
| 4 7 6 1 | 1 1 1 2 | 14 3 | 1355 | 0.006351 |
|
||
| 1 7 7 1 | 3 1 1 2 | 17 3 | 1400 | -0.004550 |
|
||
| 1 3 7 5 | 2 2 1 1 | 16 13 | 1394 | -0.004348 |
|
||
| 1 1 7 7 | 3 2 1 1 | 17 16 | 1413 | 0.006146 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9959
|
||
|
||
Printed all single excitations greater than 0.198973
|
||
|
||
Printed all double excitations greater than 0.004048
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 40.0122 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2767 %
|
||
|
||
Double Excitation Contribution : 1.7233 %
|
||
|
||
||T1||/||T2|| : 7.5517
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 6 | | 0.276028 |
|
||
| 5 5 | 1 1 | 15 | | -0.411120 |
|
||
| 6 6 | 1 1 | 21 | | 0.591043 |
|
||
| 7 7 | 1 1 | 23 | | 0.591043 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 23 21 | 274 | 0.028739 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9720
|
||
|
||
Printed all single excitations greater than 0.198269
|
||
|
||
Printed all double excitations greater than 0.026255
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 44.5313 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3453 %
|
||
|
||
Double Excitation Contribution : 2.6547 %
|
||
|
||
||T1||/||T2|| : 6.0555
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 6 | | -0.229569 |
|
||
| 2 2 | 1 1 | 11 | | 0.241151 |
|
||
| 3 3 | 1 1 | 13 | | 0.241151 |
|
||
| 5 5 | 1 1 | 15 | | 0.804770 |
|
||
| 6 6 | 1 1 | 21 | | 0.277423 |
|
||
| 7 7 | 1 1 | 23 | | 0.277423 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 6 5 | 1 1 1 1 | 21 15 | 225 | 0.044569 |
|
||
| 7 5 7 5 | 1 1 1 1 | 23 15 | 268 | 0.044569 |
|
||
| 5 5 1 1 | 2 1 2 2 | 8 7 | 781 | 0.034414 |
|
||
| 1 5 5 1 | 2 1 1 2 | 18 7 | 906 | 0.033060 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9884
|
||
|
||
Printed all single excitations greater than 0.197327
|
||
|
||
Printed all double excitations greater than 0.032586
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3058
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 23
|
||
Start vector guessed from diagonal
|
||
... selected element no. 21
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.2081904781 32.8765352995
|
||
2 1.2718383357 34.6084816044
|
||
3 1.5170880709 41.2820663789
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -196.147312674367072
|
||
@@ 1 2 -196.083664816855986
|
||
@@ 1 3 -195.838415081560640
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.8765 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.7246 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1165 % / 0.1589 %
|
||
|
||
||T1||/||T2|| : 19.0285
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 21 | | 0.675492 |
|
||
| 7 7 | 1 1 | 23 | | 0.675492 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 23 21 | (+) 274 | 0.012780 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9554
|
||
|
||
|
||
Printed all single excitations greater than 0.199724
|
||
|
||
|
||
Printed all double excitations greater than 0.010496
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.6085 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6430 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1101 % / 0.2469 %
|
||
|
||
||T1||/||T2|| : 16.7075
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 21 | | 0.698644 |
|
||
| 7 7 | 1 1 | 23 | | -0.698644 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 23 21 | (-) 274 | 0.015482 |
|
||
| 7 6 3 2 | 1 1 1 1 | 15 13 | (-) 864 | 0.012180 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9882
|
||
|
||
|
||
Printed all single excitations greater than 0.199643
|
||
|
||
|
||
Printed all double excitations greater than 0.011949
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 41.2821 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3309 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2006 % / 0.4686 %
|
||
|
||
||T1||/||T2|| : 12.1840
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 6 | | -0.506673 |
|
||
| 5 5 | 1 1 | 15 | | 0.821880 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 6 5 | 1 1 1 1 | 21 15 | (-) 225 | 0.020316 |
|
||
| 7 5 7 5 | 1 1 1 1 | 23 15 | (-) 268 | 0.020316 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9659
|
||
|
||
|
||
Printed all single excitations greater than 0.199330
|
||
|
||
|
||
Printed all double excitations greater than 0.016360
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1368
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 13
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
Start vector guessed from diagonal
|
||
... selected element no. 5
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7484975247 20.3676537253
|
||
2 1.6910650491 46.0162207743
|
||
3 1.7771721626 48.3593145249
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -196.607005627789505
|
||
@@ 2 2 -195.664438103437561
|
||
@@ 2 3 -195.578330989865464
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3677 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9140 %
|
||
|
||
Double Excitation Contribution : 2.0860 %
|
||
|
||
||T1||/||T2|| : 6.8512
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 13 | | 0.987914 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 5 2 1 1 | 9 16 | 294 | -0.032298 |
|
||
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | 0.057024 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | 0.051540 |
|
||
| 5 5 6 5 | 2 2 1 1 | 14 16 | 299 | -0.033411 |
|
||
| 5 5 6 5 | 4 2 1 1 | 16 16 | 301 | -0.030362 |
|
||
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.048285 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9936
|
||
|
||
Printed all single excitations greater than 0.197903
|
||
|
||
Printed all double excitations greater than 0.028886
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 46.0162 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3860 %
|
||
|
||
Double Excitation Contribution : 1.6140 %
|
||
|
||
||T1||/||T2|| : 7.8075
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 3 | | 0.960857 |
|
||
| 5 6 | 2 1 | 14 | | 0.212429 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 1 | 2 4 1 1 | 12 4 | 69 | 0.025549 |
|
||
| 5 1 6 1 | 5 3 1 1 | 17 3 | 55 | 0.036098 |
|
||
| 5 1 6 1 | 2 4 1 1 | 14 4 | 71 | 0.025880 |
|
||
| 5 7 2 3 | 4 2 1 1 | 8 16 | 958 | 0.029954 |
|
||
| 2 7 5 3 | 2 2 1 1 | 13 16 | 963 | 0.031247 |
|
||
| 1 7 6 3 | 4 1 1 1 | 17 15 | 948 | 0.038960 |
|
||
| 1 7 6 3 | 2 2 1 1 | 15 16 | 965 | 0.031167 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9876
|
||
|
||
Printed all single excitations greater than 0.198379
|
||
|
||
Printed all double excitations greater than 0.025409
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 48.3593 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6414 %
|
||
|
||
Double Excitation Contribution : 1.3586 %
|
||
|
||
||T1||/||T2|| : 8.5209
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 5 | | -0.246122 |
|
||
| 2 1 | 1 2 | 3 | | -0.199529 |
|
||
| 5 6 | 2 1 | 14 | | 0.932203 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 2 2 2 | 3 7 | 117 | -0.012469 |
|
||
| 1 1 2 1 | 3 1 1 2 | 7 6 | 102 | 0.010325 |
|
||
| 1 1 2 1 | 1 2 1 2 | 5 7 | 119 | -0.012339 |
|
||
| 1 1 2 1 | 4 3 1 2 | 8 8 | 141 | 0.005933 |
|
||
| 1 1 2 1 | 4 4 1 2 | 8 9 | 160 | 0.011522 |
|
||
| 6 1 5 1 | 2 4 1 1 | 12 4 | 69 | -0.006170 |
|
||
| 6 1 5 1 | 2 5 1 1 | 12 5 | 88 | 0.011645 |
|
||
| 6 1 5 1 | 2 1 1 2 | 12 6 | 107 | 0.011308 |
|
||
| 5 1 6 1 | 5 3 1 1 | 17 3 | 55 | -0.007580 |
|
||
| 5 1 6 1 | 2 4 1 1 | 14 4 | 71 | -0.005282 |
|
||
| 5 1 6 1 | 6 5 1 1 | 18 5 | 94 | -0.006237 |
|
||
| 5 1 6 1 | 2 1 1 2 | 14 6 | 109 | 0.008245 |
|
||
| 5 1 6 1 | 4 1 1 2 | 16 6 | 111 | -0.008181 |
|
||
| 5 1 6 1 | 5 1 1 2 | 17 6 | 112 | -0.005617 |
|
||
| 5 1 6 1 | 2 4 1 2 | 14 9 | 166 | -0.005949 |
|
||
| 2 3 1 3 | 2 1 2 1 | 4 13 | 232 | 0.011522 |
|
||
| 1 3 2 3 | 5 2 1 1 | 9 14 | 256 | 0.005523 |
|
||
| 4 3 3 3 | 1 1 1 1 | 10 13 | 238 | -0.005987 |
|
||
| 2 5 1 5 | 2 4 1 1 | 2 18 | 325 | 0.008160 |
|
||
| 2 5 1 5 | 1 5 1 1 | 1 19 | 343 | 0.005450 |
|
||
| 1 5 2 5 | 5 2 1 1 | 9 16 | 294 | -0.012079 |
|
||
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | 0.019100 |
|
||
| 1 5 2 5 | 2 3 1 1 | 6 17 | 310 | -0.007027 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | 0.013542 |
|
||
| 1 5 2 5 | 1 4 1 1 | 5 18 | 328 | -0.019471 |
|
||
| 1 5 2 5 | 3 4 1 1 | 7 18 | 330 | -0.004895 |
|
||
| 1 5 2 5 | 1 5 1 1 | 5 19 | 347 | -0.014250 |
|
||
| 1 5 2 5 | 2 5 1 1 | 6 19 | 348 | -0.004679 |
|
||
| 1 5 2 5 | 3 5 1 1 | 7 19 | 349 | -0.014112 |
|
||
| 1 5 2 5 | 5 5 1 1 | 9 19 | 351 | 0.006459 |
|
||
| 4 5 3 5 | 1 4 1 1 | 10 18 | 333 | -0.008562 |
|
||
| 4 5 3 5 | 1 5 1 1 | 10 19 | 352 | 0.004978 |
|
||
| 6 5 5 5 | 2 4 1 1 | 12 18 | 335 | -0.011116 |
|
||
| 6 5 5 5 | 1 5 1 1 | 11 19 | 353 | 0.005292 |
|
||
| 5 5 6 5 | 2 2 1 1 | 14 16 | 299 | -0.010488 |
|
||
| 5 5 6 5 | 3 2 1 1 | 15 16 | 300 | -0.004924 |
|
||
| 5 5 6 5 | 4 2 1 1 | 16 16 | 301 | -0.008161 |
|
||
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.006727 |
|
||
| 5 5 6 5 | 2 3 1 1 | 14 17 | 318 | 0.007380 |
|
||
| 5 5 6 5 | 3 3 1 1 | 15 17 | 319 | -0.009082 |
|
||
| 5 5 6 5 | 5 3 1 1 | 17 17 | 321 | 0.004820 |
|
||
| 5 5 6 5 | 3 5 1 1 | 15 19 | 357 | 0.021943 |
|
||
| 5 5 6 5 | 4 5 1 1 | 16 19 | 358 | -0.006716 |
|
||
| 5 5 6 5 | 5 5 1 1 | 17 19 | 359 | 0.016983 |
|
||
| 5 5 6 5 | 3 6 1 1 | 15 20 | 376 | -0.011238 |
|
||
| 8 5 7 5 | 1 3 1 1 | 19 17 | 323 | 0.007007 |
|
||
| 8 5 7 5 | 1 4 1 1 | 19 18 | 342 | -0.007899 |
|
||
| 2 6 1 6 | 2 1 1 1 | 2 21 | 382 | 0.005887 |
|
||
| 2 6 1 6 | 2 2 1 1 | 2 22 | 401 | -0.005276 |
|
||
| 1 6 2 6 | 1 1 1 1 | 5 21 | 385 | -0.006419 |
|
||
| 1 6 2 6 | 2 2 1 1 | 6 22 | 405 | -0.011817 |
|
||
| 1 6 2 6 | 3 2 1 1 | 7 22 | 406 | 0.005465 |
|
||
| 1 6 2 6 | 4 2 1 1 | 8 22 | 407 | -0.010763 |
|
||
| 1 6 2 6 | 5 2 1 1 | 9 22 | 408 | 0.005391 |
|
||
| 4 6 3 6 | 1 1 1 1 | 10 21 | 390 | 0.007830 |
|
||
| 5 6 6 6 | 1 1 1 1 | 13 21 | 393 | -0.005666 |
|
||
| 5 6 6 6 | 3 1 1 1 | 15 21 | 395 | 0.009636 |
|
||
| 5 6 6 6 | 5 1 1 1 | 17 21 | 397 | 0.010082 |
|
||
| 8 6 7 6 | 1 1 1 1 | 19 21 | 399 | -0.004909 |
|
||
| 6 7 5 7 | 1 2 1 1 | 11 24 | 448 | 0.011238 |
|
||
| 5 7 6 7 | 5 2 1 1 | 17 24 | 454 | -0.005065 |
|
||
| 7 7 6 5 | 1 2 1 1 | 8 12 | 585 | 0.004895 |
|
||
| 4 5 1 7 | 1 2 2 1 | 2 15 | 612 | -0.005997 |
|
||
| 3 5 2 7 | 2 1 1 1 | 4 14 | 603 | 0.004682 |
|
||
| 3 5 2 7 | 1 2 1 1 | 3 15 | 613 | -0.005984 |
|
||
| 3 5 2 7 | 2 3 1 1 | 4 16 | 625 | -0.005114 |
|
||
| 2 5 3 7 | 2 1 1 1 | 6 14 | 605 | 0.004946 |
|
||
| 2 5 3 7 | 2 2 1 1 | 6 15 | 616 | 0.006022 |
|
||
| 6 5 7 7 | 2 2 1 1 | 11 15 | 621 | -0.005936 |
|
||
| 6 5 1 1 | 1 1 2 2 | 3 7 | 782 | -0.005979 |
|
||
| 5 5 2 1 | 3 5 1 1 | 7 5 | 748 | 0.005398 |
|
||
| 5 5 2 1 | 3 6 1 1 | 7 6 | 767 | 0.005015 |
|
||
| 5 5 2 1 | 4 1 1 2 | 8 7 | 787 | -0.004802 |
|
||
| 5 5 2 1 | 5 1 1 2 | 9 7 | 788 | -0.006707 |
|
||
| 5 5 2 1 | 1 2 1 2 | 5 8 | 803 | 0.019592 |
|
||
| 5 5 2 1 | 3 2 1 2 | 7 8 | 805 | 0.015699 |
|
||
| 5 5 2 1 | 6 2 1 2 | 10 8 | 808 | 0.015095 |
|
||
| 2 5 5 1 | 1 1 1 2 | 12 7 | 791 | 0.008097 |
|
||
| 2 5 5 1 | 2 1 1 2 | 13 7 | 792 | -0.015896 |
|
||
| 2 5 5 1 | 1 4 1 2 | 12 10 | 848 | -0.004733 |
|
||
| 1 5 6 1 | 1 1 1 2 | 14 7 | 793 | 0.010834 |
|
||
| 1 5 6 1 | 5 1 1 2 | 18 7 | 797 | 0.005069 |
|
||
| 1 5 6 1 | 1 2 1 2 | 14 8 | 812 | -0.012196 |
|
||
| 1 5 6 1 | 2 2 1 2 | 15 8 | 813 | 0.018957 |
|
||
| 1 5 6 1 | 3 2 1 2 | 16 8 | 814 | -0.012063 |
|
||
| 1 5 6 1 | 4 2 1 2 | 17 8 | 815 | 0.015218 |
|
||
| 4 5 7 1 | 1 1 1 2 | 19 7 | 798 | 0.014878 |
|
||
| 8 6 3 2 | 1 2 1 1 | 11 14 | 923 | 0.004733 |
|
||
| 5 7 2 3 | 4 2 1 1 | 8 16 | 958 | -0.006469 |
|
||
| 2 7 5 3 | 1 2 1 1 | 12 16 | 962 | 0.006557 |
|
||
| 2 7 5 3 | 2 2 1 1 | 13 16 | 963 | -0.004853 |
|
||
| 1 7 6 3 | 4 1 1 1 | 17 15 | 948 | -0.008549 |
|
||
| 1 7 6 3 | 2 2 1 1 | 15 16 | 965 | -0.006405 |
|
||
| 6 1 1 5 | 2 1 2 1 | 4 17 | 973 | 0.007978 |
|
||
| 6 1 1 5 | 2 4 1 1 | 2 20 | 1028 | -0.008270 |
|
||
| 6 1 1 5 | 2 4 2 1 | 4 20 | 1030 | -0.009147 |
|
||
| 6 1 1 5 | 1 5 2 1 | 3 21 | 1048 | 0.007104 |
|
||
| 5 1 2 5 | 2 3 1 1 | 6 19 | 1013 | -0.005515 |
|
||
| 5 1 2 5 | 6 3 1 1 | 10 19 | 1017 | 0.006257 |
|
||
| 5 1 2 5 | 2 4 1 1 | 6 20 | 1032 | -0.004722 |
|
||
| 5 1 2 5 | 3 4 1 1 | 7 20 | 1033 | -0.017457 |
|
||
| 5 1 2 5 | 5 4 1 1 | 9 20 | 1035 | 0.005530 |
|
||
| 2 1 5 5 | 1 4 1 1 | 12 20 | 1038 | -0.019634 |
|
||
| 1 1 6 5 | 3 3 1 1 | 16 19 | 1023 | -0.020161 |
|
||
| 1 1 6 5 | 1 4 1 1 | 14 20 | 1040 | -0.016893 |
|
||
| 1 1 6 5 | 3 4 1 1 | 16 20 | 1042 | 0.004731 |
|
||
| 6 2 1 6 | 2 2 2 1 | 4 23 | 1087 | -0.004966 |
|
||
| 5 2 2 6 | 5 1 1 1 | 9 22 | 1073 | 0.016717 |
|
||
| 5 2 2 6 | 1 2 1 1 | 5 23 | 1088 | 0.010581 |
|
||
| 5 2 2 6 | 3 2 1 1 | 7 23 | 1090 | 0.010964 |
|
||
| 1 2 6 6 | 1 1 1 1 | 14 22 | 1078 | 0.006710 |
|
||
| 1 2 6 6 | 3 1 1 1 | 16 22 | 1080 | 0.006791 |
|
||
| 4 2 7 6 | 1 1 1 1 | 19 22 | 1083 | 0.011081 |
|
||
| 6 3 1 7 | 2 2 1 1 | 2 25 | 1123 | 0.007104 |
|
||
| 1 3 6 7 | 2 1 1 1 | 15 24 | 1117 | 0.004731 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9904
|
||
|
||
Printed all single excitations greater than 0.198637
|
||
|
||
Printed all double excitations greater than 0.004662
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2717
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 13
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
Start vector guessed from diagonal
|
||
... selected element no. 5
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7125951424 19.3907002050
|
||
2 1.6515125813 44.9399433773
|
||
3 1.7150347492 46.6684694930
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -196.642908010147551
|
||
@@ 2 2 -195.703990571212017
|
||
@@ 2 3 -195.640468403340975
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3907 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3206 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2164 % / 0.4630 %
|
||
|
||
||T1||/||T2|| : 12.0905
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 13 | | 0.992842 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | -0.028918 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | (+) 311 | 0.024219 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | -0.025215 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9939
|
||
|
||
|
||
Printed all single excitations greater than 0.199319
|
||
|
||
|
||
Printed all double excitations greater than 0.016486
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 44.9399 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5299 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1328 % / 0.3373 %
|
||
|
||
||T1||/||T2|| : 14.5512
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 3 | | 0.922068 |
|
||
| 5 6 | 2 1 | 14 | | -0.321830 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 7 5 3 | 2 2 1 1 | 13 16 | (-) 963 | -0.014513 |
|
||
| 1 7 6 3 | 4 1 1 1 | 17 15 | (-) 948 | -0.016175 |
|
||
| 1 7 6 3 | 2 2 1 1 | 15 16 | (-) 965 | -0.014445 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9770
|
||
|
||
|
||
Printed all single excitations greater than 0.199529
|
||
|
||
|
||
Printed all double excitations greater than 0.013712
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 46.6685 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5369 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1443 % / 0.3188 %
|
||
|
||
||T1||/||T2|| : 14.6608
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 3 | | 0.323675 |
|
||
| 5 6 | 2 1 | 14 | | 0.931777 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 4 1 1 | 2 4 | (-) 59 | 0.003554 |
|
||
| 2 1 1 1 | 2 4 2 1 | 4 4 | (+) 61 | -0.002810 |
|
||
| 2 1 1 1 | 2 4 2 1 | 4 4 | (-) 61 | 0.002825 |
|
||
| 2 1 1 1 | 1 2 2 2 | 3 7 | (+) 117 | -0.002789 |
|
||
| 2 1 1 1 | 1 3 2 2 | 3 8 | (+) 136 | -0.007067 |
|
||
| 1 1 2 1 | 4 3 1 2 | 8 8 | (+) 141 | 0.006889 |
|
||
| 1 1 2 1 | 4 4 1 2 | 8 9 | (+) 160 | 0.003889 |
|
||
| 1 1 2 1 | 4 4 1 2 | 8 9 | (-) 160 | 0.005655 |
|
||
| 6 1 5 1 | 2 4 1 1 | 12 4 | (+) 69 | 0.004652 |
|
||
| 6 1 5 1 | 2 4 1 1 | 12 4 | (-) 69 | -0.005117 |
|
||
| 6 1 5 1 | 2 5 1 1 | 12 5 | (-) 88 | 0.005612 |
|
||
| 5 1 6 1 | 5 3 1 1 | 17 3 | (-) 55 | -0.003617 |
|
||
| 5 1 6 1 | 2 4 1 1 | 14 4 | (+) 71 | 0.003756 |
|
||
| 5 1 6 1 | 2 4 1 1 | 14 4 | (-) 71 | -0.004373 |
|
||
| 5 1 6 1 | 6 5 1 1 | 18 5 | (-) 94 | -0.003167 |
|
||
| 5 1 6 1 | 5 1 1 2 | 17 6 | (-) 112 | -0.003051 |
|
||
| 5 1 6 1 | 2 4 1 2 | 14 9 | (-) 166 | -0.002949 |
|
||
| 5 1 6 1 | 6 5 1 2 | 18 10 | (+) 189 | -0.003033 |
|
||
| 2 3 1 3 | 2 1 2 1 | 4 13 | (+) 232 | 0.003889 |
|
||
| 2 3 1 3 | 2 1 2 1 | 4 13 | (-) 232 | 0.005655 |
|
||
| 2 3 1 3 | 2 2 2 1 | 4 14 | (+) 251 | -0.002851 |
|
||
| 4 3 3 3 | 1 1 1 1 | 10 13 | (-) 238 | -0.002950 |
|
||
| 2 5 1 5 | 1 4 1 1 | 1 18 | (+) 324 | -0.008456 |
|
||
| 2 5 1 5 | 2 4 1 1 | 2 18 | (+) 325 | 0.003751 |
|
||
| 2 5 1 5 | 2 4 1 1 | 2 18 | (-) 325 | -0.004073 |
|
||
| 2 5 1 5 | 2 4 2 1 | 4 18 | (+) 327 | -0.003626 |
|
||
| 1 5 2 5 | 1 2 1 1 | 5 16 | (+) 290 | 0.002888 |
|
||
| 1 5 2 5 | 5 2 1 1 | 9 16 | (+) 294 | -0.004839 |
|
||
| 1 5 2 5 | 5 2 1 1 | 9 16 | (-) 294 | 0.006042 |
|
||
| 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | -0.006367 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | (+) 311 | 0.005853 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | -0.008151 |
|
||
| 1 5 2 5 | 5 3 1 1 | 9 17 | (-) 313 | 0.002869 |
|
||
| 1 5 2 5 | 1 5 1 1 | 5 19 | (+) 347 | -0.005979 |
|
||
| 1 5 2 5 | 1 5 1 1 | 5 19 | (-) 347 | 0.006708 |
|
||
| 1 5 2 5 | 3 5 1 1 | 7 19 | (+) 349 | -0.005067 |
|
||
| 1 5 2 5 | 3 5 1 1 | 7 19 | (-) 349 | 0.006722 |
|
||
| 1 5 2 5 | 5 5 1 1 | 9 19 | (-) 351 | -0.002918 |
|
||
| 4 5 3 5 | 1 3 1 1 | 10 17 | (+) 314 | -0.004337 |
|
||
| 6 5 5 5 | 2 4 1 1 | 12 18 | (+) 335 | -0.005718 |
|
||
| 6 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | 0.005509 |
|
||
| 6 5 5 5 | 1 5 1 1 | 11 19 | (-) 353 | -0.002817 |
|
||
| 5 5 6 5 | 2 2 1 1 | 14 16 | (+) 299 | -0.003884 |
|
||
| 5 5 6 5 | 2 2 1 1 | 14 16 | (-) 299 | 0.006090 |
|
||
| 5 5 6 5 | 4 2 1 1 | 16 16 | (+) 301 | -0.004032 |
|
||
| 5 5 6 5 | 4 2 1 1 | 16 16 | (-) 301 | 0.004848 |
|
||
| 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | -0.004234 |
|
||
| 5 5 6 5 | 2 3 1 1 | 14 17 | (-) 318 | -0.003567 |
|
||
| 5 5 6 5 | 3 3 1 1 | 15 17 | (+) 319 | 0.002898 |
|
||
| 5 5 6 5 | 3 3 1 1 | 15 17 | (-) 319 | 0.003672 |
|
||
| 5 5 6 5 | 5 3 1 1 | 17 17 | (+) 321 | -0.006299 |
|
||
| 5 5 6 5 | 2 4 1 1 | 14 18 | (-) 337 | -0.002974 |
|
||
| 5 5 6 5 | 3 4 1 1 | 15 18 | (+) 338 | 0.003742 |
|
||
| 5 5 6 5 | 5 4 1 1 | 17 18 | (+) 340 | -0.002975 |
|
||
| 5 5 6 5 | 3 5 1 1 | 15 19 | (-) 357 | -0.005388 |
|
||
| 5 5 6 5 | 5 5 1 1 | 17 19 | (+) 359 | 0.005616 |
|
||
| 5 5 6 5 | 5 5 1 1 | 17 19 | (-) 359 | -0.007975 |
|
||
| 5 5 6 5 | 3 6 1 1 | 15 20 | (+) 376 | -0.003160 |
|
||
| 5 5 6 5 | 3 6 1 1 | 15 20 | (-) 376 | -0.005562 |
|
||
| 8 5 7 5 | 1 2 1 1 | 19 16 | (-) 304 | 0.007227 |
|
||
| 8 5 7 5 | 1 3 1 1 | 19 17 | (+) 323 | 0.009088 |
|
||
| 8 5 7 5 | 1 3 1 1 | 19 17 | (-) 323 | -0.003559 |
|
||
| 8 5 7 5 | 1 4 1 1 | 19 18 | (+) 342 | -0.003334 |
|
||
| 8 5 7 5 | 1 4 1 1 | 19 18 | (-) 342 | 0.003662 |
|
||
| 1 6 2 6 | 1 1 1 1 | 5 21 | (-) 385 | 0.003114 |
|
||
| 1 6 2 6 | 2 2 1 1 | 6 22 | (-) 405 | 0.004698 |
|
||
| 1 6 2 6 | 4 2 1 1 | 8 22 | (+) 407 | -0.004779 |
|
||
| 1 6 2 6 | 4 2 1 1 | 8 22 | (-) 407 | 0.005382 |
|
||
| 4 6 3 6 | 1 1 1 1 | 10 21 | (+) 390 | 0.002926 |
|
||
| 4 6 3 6 | 1 1 1 1 | 10 21 | (-) 390 | -0.004217 |
|
||
| 5 6 6 6 | 1 1 1 1 | 13 21 | (-) 393 | 0.002842 |
|
||
| 5 6 6 6 | 3 1 1 1 | 15 21 | (+) 395 | 0.004445 |
|
||
| 5 6 6 6 | 3 1 1 1 | 15 21 | (-) 395 | -0.004601 |
|
||
| 5 6 6 6 | 5 1 1 1 | 17 21 | (+) 397 | 0.004380 |
|
||
| 5 6 6 6 | 5 1 1 1 | 17 21 | (-) 397 | -0.005033 |
|
||
| 8 6 7 6 | 1 1 1 1 | 19 21 | (+) 399 | -0.002980 |
|
||
| 6 7 5 7 | 1 2 1 1 | 11 24 | (+) 448 | 0.003160 |
|
||
| 6 7 5 7 | 1 2 1 1 | 11 24 | (-) 448 | 0.005562 |
|
||
| 7 4 6 2 | 2 1 1 1 | 9 5 | (+) 509 | 0.005323 |
|
||
| 2 1 3 3 | 2 2 1 1 | 6 7 | (+) 528 | -0.007180 |
|
||
| 6 1 7 3 | 1 3 1 1 | 10 8 | (+) 543 | -0.002979 |
|
||
| 7 8 6 6 | 1 1 1 1 | 8 13 | (+) 596 | 0.005562 |
|
||
| 6 8 7 6 | 1 1 1 1 | 10 13 | (+) 598 | -0.003076 |
|
||
| 4 5 1 7 | 1 2 2 1 | 2 15 | (-) 612 | 0.003023 |
|
||
| 3 5 2 7 | 1 2 1 1 | 3 15 | (-) 613 | 0.002989 |
|
||
| 2 5 3 7 | 2 2 1 1 | 6 15 | (-) 616 | -0.002990 |
|
||
| 5 5 2 1 | 3 5 1 1 | 7 5 | (-) 748 | 0.003002 |
|
||
| 5 5 2 1 | 1 2 1 2 | 5 8 | (-) 803 | -0.009742 |
|
||
| 5 5 2 1 | 3 2 1 2 | 7 8 | (+) 805 | 0.006901 |
|
||
| 5 5 2 1 | 3 2 1 2 | 7 8 | (-) 805 | -0.007993 |
|
||
| 5 5 2 1 | 6 2 1 2 | 10 8 | (-) 808 | -0.007897 |
|
||
| 2 5 5 1 | 1 1 1 2 | 12 7 | (-) 791 | -0.004075 |
|
||
| 2 5 5 1 | 2 1 1 2 | 13 7 | (-) 792 | 0.004198 |
|
||
| 1 5 6 1 | 1 1 1 2 | 14 7 | (-) 793 | -0.005217 |
|
||
| 1 5 6 1 | 1 2 1 2 | 14 8 | (-) 812 | 0.008305 |
|
||
| 1 5 6 1 | 2 2 1 2 | 15 8 | (-) 813 | -0.008608 |
|
||
| 1 5 6 1 | 3 2 1 2 | 16 8 | (-) 814 | 0.006347 |
|
||
| 1 5 6 1 | 4 2 1 2 | 17 8 | (-) 815 | -0.007425 |
|
||
| 4 5 7 1 | 1 1 1 2 | 19 7 | (-) 798 | -0.009065 |
|
||
| 4 5 7 1 | 1 2 1 2 | 19 8 | (+) 817 | -0.003015 |
|
||
| 6 7 1 3 | 1 2 2 1 | 3 16 | (-) 953 | -0.003406 |
|
||
| 5 7 2 3 | 1 2 1 1 | 5 16 | (-) 955 | -0.003426 |
|
||
| 5 7 2 3 | 4 2 1 1 | 8 16 | (-) 958 | -0.005179 |
|
||
| 2 7 5 3 | 1 2 1 1 | 12 16 | (-) 962 | 0.003788 |
|
||
| 2 7 5 3 | 2 2 1 1 | 13 16 | (+) 963 | 0.003038 |
|
||
| 2 7 5 3 | 2 2 1 1 | 13 16 | (-) 963 | -0.004574 |
|
||
| 1 7 6 3 | 4 1 1 1 | 17 15 | (-) 948 | -0.006199 |
|
||
| 1 7 6 3 | 2 2 1 1 | 15 16 | (+) 965 | 0.003310 |
|
||
| 1 7 6 3 | 2 2 1 1 | 15 16 | (-) 965 | -0.005314 |
|
||
| 6 1 1 5 | 2 1 2 1 | 4 17 | (-) 973 | 0.004392 |
|
||
| 6 1 1 5 | 2 4 1 1 | 2 20 | (-) 1028 | 0.003848 |
|
||
| 6 1 1 5 | 2 4 2 1 | 4 20 | (-) 1030 | 0.004223 |
|
||
| 6 1 1 5 | 1 5 2 1 | 3 21 | (-) 1048 | 0.003579 |
|
||
| 5 1 2 5 | 6 2 1 1 | 10 18 | (-) 998 | -0.004518 |
|
||
| 5 1 2 5 | 1 3 1 1 | 5 19 | (-) 1012 | 0.004015 |
|
||
| 5 1 2 5 | 3 3 1 1 | 7 19 | (+) 1014 | -0.004768 |
|
||
| 5 1 2 5 | 3 3 1 1 | 7 19 | (-) 1014 | 0.005456 |
|
||
| 5 1 2 5 | 2 4 1 1 | 6 20 | (+) 1032 | -0.003941 |
|
||
| 5 1 2 5 | 3 4 1 1 | 7 20 | (-) 1033 | 0.008747 |
|
||
| 5 1 2 5 | 5 4 1 1 | 9 20 | (-) 1035 | -0.002814 |
|
||
| 2 1 5 5 | 1 4 1 1 | 12 20 | (-) 1038 | 0.006478 |
|
||
| 2 1 5 5 | 2 4 1 1 | 13 20 | (+) 1039 | 0.003892 |
|
||
| 1 1 6 5 | 5 1 1 1 | 18 17 | (-) 987 | 0.003115 |
|
||
| 1 1 6 5 | 2 2 1 1 | 15 18 | (-) 1003 | -0.002740 |
|
||
| 1 1 6 5 | 4 2 1 1 | 17 18 | (-) 1005 | -0.002880 |
|
||
| 1 1 6 5 | 3 3 1 1 | 16 19 | (-) 1023 | 0.012836 |
|
||
| 1 1 6 5 | 1 4 1 1 | 14 20 | (+) 1040 | -0.006764 |
|
||
| 1 1 6 5 | 1 4 1 1 | 14 20 | (-) 1040 | 0.008189 |
|
||
| 6 2 1 6 | 1 1 2 1 | 3 22 | (-) 1067 | 0.002878 |
|
||
| 5 2 2 6 | 5 1 1 1 | 9 22 | (-) 1073 | -0.005442 |
|
||
| 5 2 2 6 | 1 2 1 1 | 5 23 | (-) 1088 | -0.005526 |
|
||
| 5 2 2 6 | 3 2 1 1 | 7 23 | (+) 1090 | 0.005582 |
|
||
| 5 2 2 6 | 3 2 1 1 | 7 23 | (-) 1090 | -0.005387 |
|
||
| 1 2 6 6 | 1 1 1 1 | 14 22 | (-) 1078 | -0.003444 |
|
||
| 1 2 6 6 | 3 1 1 1 | 16 22 | (-) 1080 | -0.003298 |
|
||
| 4 2 7 6 | 1 1 1 1 | 19 22 | (+) 1083 | 0.002775 |
|
||
| 4 2 7 6 | 1 1 1 1 | 19 22 | (-) 1083 | -0.005095 |
|
||
| 6 3 1 7 | 2 2 1 1 | 2 25 | (-) 1123 | 0.003579 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9882
|
||
|
||
|
||
Printed all single excitations greater than 0.199536
|
||
|
||
|
||
Printed all double excitations greater than 0.002722
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1368
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7484975247 20.3676537253
|
||
2 1.6910650491 46.0162207743
|
||
3 1.7771721626 48.3593145249
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -196.607005627789476
|
||
@@ 3 2 -195.664438103437590
|
||
@@ 3 3 -195.578330989865492
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3677 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9140 %
|
||
|
||
Double Excitation Contribution : 2.0860 %
|
||
|
||
||T1||/||T2|| : 6.8512
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 14 | | 0.987914 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 4 1 1 | 2 18 | 325 | -0.033411 |
|
||
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.048285 |
|
||
| 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | 0.051540 |
|
||
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | 0.057024 |
|
||
| 5 5 7 5 | 1 3 1 1 | 14 17 | 318 | -0.032298 |
|
||
| 5 5 7 5 | 6 3 1 1 | 19 17 | 323 | -0.030362 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9936
|
||
|
||
Printed all single excitations greater than 0.197903
|
||
|
||
Printed all double excitations greater than 0.028886
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 46.0162 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3860 %
|
||
|
||
Double Excitation Contribution : 1.6140 %
|
||
|
||
||T1||/||T2|| : 7.8075
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 3 | | 0.960857 |
|
||
| 5 7 | 2 1 | 15 | | 0.212429 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 5 1 | 2 4 1 1 | 12 4 | 69 | 0.025880 |
|
||
| 5 1 7 1 | 4 3 1 1 | 17 3 | 55 | 0.036098 |
|
||
| 5 1 7 1 | 1 4 1 1 | 14 4 | 71 | 0.025549 |
|
||
| 5 7 3 3 | 3 2 1 1 | 8 16 | 958 | 0.029954 |
|
||
| 3 7 5 3 | 2 2 1 1 | 13 16 | 963 | 0.031167 |
|
||
| 1 7 7 3 | 3 1 1 1 | 17 15 | 948 | 0.038960 |
|
||
| 1 7 7 3 | 1 2 1 1 | 15 16 | 965 | 0.031247 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9876
|
||
|
||
Printed all single excitations greater than 0.198379
|
||
|
||
Printed all double excitations greater than 0.025409
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 48.3593 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6414 %
|
||
|
||
Double Excitation Contribution : 1.3586 %
|
||
|
||
||T1||/||T2|| : 8.5209
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 6 | | -0.246122 |
|
||
| 3 1 | 1 2 | 3 | | -0.199529 |
|
||
| 5 7 | 2 1 | 15 | | 0.932203 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 2 | 1 6 | 96 | -0.006237 |
|
||
| 3 1 1 1 | 2 3 1 2 | 2 8 | 135 | -0.008181 |
|
||
| 3 1 1 1 | 1 3 2 2 | 3 8 | 136 | -0.005617 |
|
||
| 1 1 3 1 | 1 2 1 2 | 6 7 | 120 | -0.005987 |
|
||
| 1 1 3 1 | 3 3 1 2 | 8 8 | 141 | -0.012339 |
|
||
| 1 1 3 1 | 5 3 1 2 | 10 8 | 143 | -0.012469 |
|
||
| 7 1 5 1 | 2 4 1 1 | 12 4 | 69 | -0.005282 |
|
||
| 7 1 5 1 | 2 5 1 1 | 12 5 | 88 | 0.011645 |
|
||
| 7 1 5 1 | 2 2 1 2 | 12 7 | 126 | 0.010325 |
|
||
| 8 1 6 1 | 1 5 1 2 | 13 10 | 184 | -0.011522 |
|
||
| 5 1 7 1 | 4 3 1 1 | 17 3 | 55 | -0.007580 |
|
||
| 5 1 7 1 | 1 4 1 1 | 14 4 | 71 | -0.006170 |
|
||
| 5 1 7 1 | 4 1 1 2 | 17 6 | 112 | 0.011522 |
|
||
| 5 1 7 1 | 4 2 1 2 | 17 7 | 131 | 0.008245 |
|
||
| 5 1 7 1 | 6 2 1 2 | 19 7 | 133 | 0.011308 |
|
||
| 5 1 7 1 | 2 4 1 2 | 15 9 | 167 | 0.005933 |
|
||
| 3 2 1 2 | 2 1 1 1 | 2 11 | 192 | 0.005949 |
|
||
| 1 3 3 3 | 4 2 1 1 | 9 14 | 256 | 0.005523 |
|
||
| 3 5 1 5 | 2 4 1 1 | 2 18 | 325 | -0.010488 |
|
||
| 3 5 1 5 | 1 4 2 1 | 3 18 | 326 | -0.004924 |
|
||
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.006727 |
|
||
| 3 5 1 5 | 1 5 1 1 | 1 19 | 343 | -0.009082 |
|
||
| 3 5 1 5 | 1 5 2 1 | 3 19 | 345 | 0.004820 |
|
||
| 4 5 2 5 | 1 5 1 1 | 5 19 | 347 | 0.008160 |
|
||
| 4 5 2 5 | 1 6 1 1 | 5 20 | 366 | -0.007899 |
|
||
| 1 5 3 5 | 3 3 1 1 | 8 17 | 312 | -0.005065 |
|
||
| 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | 0.013542 |
|
||
| 1 5 3 5 | 2 5 1 1 | 7 19 | 349 | 0.007007 |
|
||
| 1 5 3 5 | 5 5 1 1 | 10 19 | 352 | -0.019471 |
|
||
| 1 5 3 5 | 1 6 1 1 | 6 20 | 367 | 0.005450 |
|
||
| 1 5 3 5 | 5 6 1 1 | 10 20 | 371 | -0.014112 |
|
||
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | 0.019100 |
|
||
| 7 5 5 5 | 2 5 1 1 | 12 19 | 354 | 0.004895 |
|
||
| 7 5 5 5 | 2 6 1 1 | 12 20 | 373 | -0.014250 |
|
||
| 8 5 6 5 | 1 4 1 1 | 13 18 | 336 | -0.007027 |
|
||
| 8 5 6 5 | 1 6 1 1 | 13 20 | 374 | -0.004679 |
|
||
| 5 5 7 5 | 6 2 1 1 | 19 16 | 304 | 0.011238 |
|
||
| 5 5 7 5 | 1 3 1 1 | 14 17 | 318 | -0.012079 |
|
||
| 5 5 7 5 | 6 3 1 1 | 19 17 | 323 | -0.008161 |
|
||
| 5 5 7 5 | 6 4 1 1 | 19 18 | 342 | 0.007380 |
|
||
| 5 5 7 5 | 2 5 1 1 | 15 19 | 357 | -0.011116 |
|
||
| 5 5 7 5 | 4 5 1 1 | 17 19 | 359 | -0.008562 |
|
||
| 5 5 7 5 | 1 6 1 1 | 14 20 | 375 | 0.006459 |
|
||
| 5 5 7 5 | 2 6 1 1 | 15 20 | 376 | 0.004978 |
|
||
| 5 5 7 5 | 3 6 1 1 | 16 20 | 377 | 0.005292 |
|
||
| 3 6 1 6 | 1 1 1 1 | 1 21 | 381 | 0.016983 |
|
||
| 3 6 1 6 | 1 1 2 1 | 3 21 | 383 | 0.021943 |
|
||
| 3 6 1 6 | 2 1 2 1 | 4 21 | 384 | -0.006716 |
|
||
| 3 6 1 6 | 1 2 1 1 | 1 22 | 400 | 0.011238 |
|
||
| 1 6 3 6 | 4 2 1 1 | 9 22 | 408 | -0.005887 |
|
||
| 1 6 3 6 | 5 2 1 1 | 10 22 | 409 | -0.006419 |
|
||
| 5 6 7 6 | 2 2 1 1 | 15 22 | 414 | 0.007830 |
|
||
| 5 6 7 6 | 5 2 1 1 | 18 22 | 417 | -0.005666 |
|
||
| 3 7 1 7 | 1 1 1 1 | 1 23 | 419 | 0.010082 |
|
||
| 3 7 1 7 | 1 1 2 1 | 3 23 | 421 | 0.009636 |
|
||
| 4 7 2 7 | 1 1 1 1 | 5 23 | 423 | -0.004909 |
|
||
| 1 7 3 7 | 2 1 1 1 | 7 23 | 425 | -0.005276 |
|
||
| 7 7 5 7 | 1 1 1 1 | 11 23 | 429 | -0.010763 |
|
||
| 7 7 5 7 | 2 1 1 1 | 12 23 | 430 | 0.005391 |
|
||
| 8 7 6 7 | 1 1 1 1 | 13 23 | 431 | -0.011817 |
|
||
| 5 7 7 7 | 1 1 1 1 | 14 23 | 432 | 0.005465 |
|
||
| 8 6 5 5 | 1 2 1 1 | 7 12 | 584 | 0.004895 |
|
||
| 8 5 5 6 | 1 6 1 1 | 7 18 | 650 | -0.005997 |
|
||
| 7 5 6 6 | 1 5 1 1 | 8 17 | 640 | 0.004682 |
|
||
| 6 5 7 6 | 1 5 1 1 | 10 17 | 642 | 0.004946 |
|
||
| 6 5 7 6 | 1 6 1 1 | 10 18 | 653 | -0.006022 |
|
||
| 4 8 1 7 | 1 1 2 1 | 2 19 | 656 | -0.005984 |
|
||
| 7 8 6 7 | 1 1 1 1 | 8 19 | 662 | 0.005114 |
|
||
| 6 8 7 7 | 2 1 1 1 | 11 19 | 665 | -0.005936 |
|
||
| 7 5 1 1 | 1 3 1 2 | 1 9 | 818 | 0.010834 |
|
||
| 7 5 1 1 | 1 4 1 2 | 1 10 | 837 | -0.012063 |
|
||
| 7 5 1 1 | 2 4 1 2 | 2 10 | 838 | 0.015218 |
|
||
| 7 5 1 1 | 1 4 2 2 | 3 10 | 839 | -0.012196 |
|
||
| 7 5 1 1 | 2 4 2 2 | 4 10 | 840 | 0.018957 |
|
||
| 8 5 2 1 | 1 3 1 2 | 5 9 | 822 | 0.005069 |
|
||
| 5 5 3 1 | 2 5 1 1 | 7 5 | 748 | 0.005398 |
|
||
| 5 5 3 1 | 4 2 1 2 | 9 8 | 807 | -0.005979 |
|
||
| 5 5 3 1 | 1 3 1 2 | 6 9 | 823 | 0.014878 |
|
||
| 5 5 3 1 | 6 3 1 2 | 11 9 | 828 | 0.015699 |
|
||
| 3 5 5 1 | 2 6 1 1 | 13 6 | 773 | 0.004733 |
|
||
| 3 5 5 1 | 2 1 1 2 | 13 7 | 792 | 0.005015 |
|
||
| 3 5 5 1 | 2 3 1 2 | 13 9 | 830 | 0.019592 |
|
||
| 1 5 7 1 | 2 2 1 2 | 16 8 | 814 | -0.004802 |
|
||
| 1 5 7 1 | 3 2 1 2 | 17 8 | 815 | -0.006707 |
|
||
| 1 5 7 1 | 4 2 1 2 | 18 8 | 816 | 0.008097 |
|
||
| 1 5 7 1 | 5 2 1 2 | 19 8 | 817 | -0.015896 |
|
||
| 1 5 7 1 | 2 3 1 2 | 16 9 | 833 | 0.015095 |
|
||
| 1 5 7 1 | 4 5 1 2 | 18 11 | 873 | 0.004733 |
|
||
| 5 7 3 3 | 3 2 1 1 | 8 16 | 958 | -0.006469 |
|
||
| 3 7 5 3 | 2 2 1 1 | 13 16 | 963 | -0.006405 |
|
||
| 4 7 6 3 | 1 2 1 1 | 14 16 | 964 | 0.006557 |
|
||
| 1 7 7 3 | 3 1 1 1 | 17 15 | 948 | -0.008549 |
|
||
| 1 7 7 3 | 1 2 1 1 | 15 16 | 965 | -0.004853 |
|
||
| 7 1 1 5 | 2 1 2 1 | 4 17 | 973 | 0.007978 |
|
||
| 7 1 1 5 | 2 2 2 1 | 4 18 | 992 | 0.004731 |
|
||
| 7 1 1 5 | 1 5 2 1 | 3 21 | 1048 | -0.020161 |
|
||
| 5 1 3 5 | 5 2 1 1 | 10 18 | 998 | 0.007104 |
|
||
| 5 1 3 5 | 3 5 1 1 | 8 21 | 1053 | -0.009147 |
|
||
| 5 1 3 5 | 5 5 1 1 | 10 21 | 1055 | -0.008270 |
|
||
| 3 1 5 5 | 1 5 1 1 | 12 21 | 1057 | -0.004722 |
|
||
| 3 1 5 5 | 2 5 1 1 | 13 21 | 1058 | -0.017457 |
|
||
| 4 1 6 5 | 1 4 1 1 | 14 20 | 1040 | -0.005515 |
|
||
| 1 1 7 5 | 2 4 1 1 | 16 20 | 1042 | 0.006257 |
|
||
| 1 1 7 5 | 1 5 1 1 | 15 21 | 1060 | 0.005530 |
|
||
| 1 1 7 5 | 4 5 1 1 | 18 21 | 1063 | -0.016893 |
|
||
| 7 2 1 6 | 1 1 1 1 | 1 22 | 1065 | -0.019634 |
|
||
| 7 2 1 6 | 1 1 2 1 | 3 22 | 1067 | -0.004731 |
|
||
| 5 2 3 6 | 4 1 1 1 | 9 22 | 1073 | -0.007104 |
|
||
| 1 2 7 6 | 1 2 1 1 | 15 23 | 1098 | 0.016717 |
|
||
| 7 3 1 7 | 1 1 1 1 | 1 24 | 1103 | 0.006791 |
|
||
| 7 3 1 7 | 1 1 2 1 | 3 24 | 1105 | 0.006710 |
|
||
| 5 3 3 7 | 1 1 1 1 | 6 24 | 1108 | 0.011081 |
|
||
| 5 3 3 7 | 6 1 1 1 | 11 24 | 1113 | 0.010964 |
|
||
| 3 3 5 7 | 1 1 1 1 | 12 24 | 1114 | -0.004966 |
|
||
| 3 3 5 7 | 2 1 1 1 | 13 24 | 1115 | 0.010581 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9904
|
||
|
||
Printed all single excitations greater than 0.198637
|
||
|
||
Printed all double excitations greater than 0.004662
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2717
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7125951424 19.3907002050
|
||
2 1.6515125813 44.9399433773
|
||
3 1.7150347492 46.6684694930
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -196.642908010147551
|
||
@@ 3 2 -195.703990571212046
|
||
@@ 3 3 -195.640468403340975
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3907 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3206 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2164 % / 0.4630 %
|
||
|
||
||T1||/||T2|| : 12.0905
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 14 | | 0.992842 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | -0.025215 |
|
||
| 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | -0.028918 |
|
||
| 7 5 6 6 | 1 5 1 1 | 8 17 | (+) 640 | -0.024219 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9939
|
||
|
||
|
||
Printed all single excitations greater than 0.199319
|
||
|
||
|
||
Printed all double excitations greater than 0.016486
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 44.9399 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5299 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1328 % / 0.3373 %
|
||
|
||
||T1||/||T2|| : 14.5512
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 3 | | 0.922068 |
|
||
| 5 7 | 2 1 | 15 | | -0.321830 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 7 5 3 | 2 2 1 1 | 13 16 | (-) 963 | -0.014445 |
|
||
| 1 7 7 3 | 3 1 1 1 | 17 15 | (-) 948 | -0.016175 |
|
||
| 1 7 7 3 | 1 2 1 1 | 15 16 | (-) 965 | -0.014513 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9770
|
||
|
||
|
||
Printed all single excitations greater than 0.199529
|
||
|
||
|
||
Printed all double excitations greater than 0.013712
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 46.6685 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5369 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1443 % / 0.3188 %
|
||
|
||
||T1||/||T2|| : 14.6608
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 3 | | 0.323675 |
|
||
| 5 7 | 2 1 | 15 | | 0.931777 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 4 1 1 | 2 4 | (-) 59 | 0.002825 |
|
||
| 3 1 1 1 | 2 4 2 1 | 4 4 | (-) 61 | 0.003554 |
|
||
| 3 1 1 1 | 1 1 1 2 | 1 6 | (-) 96 | -0.003167 |
|
||
| 3 1 1 1 | 1 3 2 2 | 3 8 | (-) 136 | -0.003051 |
|
||
| 1 1 3 1 | 1 2 1 2 | 6 7 | (-) 120 | -0.002950 |
|
||
| 1 1 3 1 | 5 3 1 2 | 10 8 | (+) 143 | -0.002789 |
|
||
| 1 1 3 1 | 3 4 1 2 | 8 9 | (+) 160 | -0.007067 |
|
||
| 7 1 5 1 | 2 4 1 1 | 12 4 | (+) 69 | 0.003756 |
|
||
| 7 1 5 1 | 2 4 1 1 | 12 4 | (-) 69 | -0.004373 |
|
||
| 7 1 5 1 | 2 5 1 1 | 12 5 | (-) 88 | 0.005612 |
|
||
| 8 1 6 1 | 1 5 1 2 | 13 10 | (+) 184 | -0.003889 |
|
||
| 8 1 6 1 | 1 5 1 2 | 13 10 | (-) 184 | -0.005655 |
|
||
| 5 1 7 1 | 4 3 1 1 | 17 3 | (-) 55 | -0.003617 |
|
||
| 5 1 7 1 | 1 4 1 1 | 14 4 | (+) 71 | 0.004652 |
|
||
| 5 1 7 1 | 1 4 1 1 | 14 4 | (-) 71 | -0.005117 |
|
||
| 5 1 7 1 | 4 1 1 2 | 17 6 | (+) 112 | 0.003889 |
|
||
| 5 1 7 1 | 4 1 1 2 | 17 6 | (-) 112 | 0.005655 |
|
||
| 5 1 7 1 | 2 4 1 2 | 15 9 | (+) 167 | 0.006889 |
|
||
| 3 2 1 2 | 2 1 1 1 | 2 11 | (-) 192 | 0.002949 |
|
||
| 1 2 3 2 | 1 2 1 1 | 6 12 | (+) 215 | -0.003033 |
|
||
| 1 3 3 3 | 1 2 1 1 | 6 14 | (+) 253 | -0.002851 |
|
||
| 3 5 1 5 | 2 4 1 1 | 2 18 | (+) 325 | -0.003884 |
|
||
| 3 5 1 5 | 2 4 1 1 | 2 18 | (-) 325 | 0.006090 |
|
||
| 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | -0.004234 |
|
||
| 3 5 1 5 | 1 5 1 1 | 1 19 | (+) 343 | 0.002898 |
|
||
| 3 5 1 5 | 1 5 1 1 | 1 19 | (-) 343 | 0.003672 |
|
||
| 3 5 1 5 | 1 5 2 1 | 3 19 | (+) 345 | -0.006299 |
|
||
| 3 5 1 5 | 1 6 1 1 | 1 20 | (+) 362 | 0.003742 |
|
||
| 3 5 1 5 | 1 6 2 1 | 3 20 | (+) 364 | -0.002975 |
|
||
| 4 5 2 5 | 1 4 1 1 | 5 18 | (-) 328 | 0.007227 |
|
||
| 4 5 2 5 | 1 5 1 1 | 5 19 | (+) 347 | 0.003751 |
|
||
| 4 5 2 5 | 1 5 1 1 | 5 19 | (-) 347 | -0.004073 |
|
||
| 4 5 2 5 | 1 6 1 1 | 5 20 | (+) 366 | -0.003334 |
|
||
| 4 5 2 5 | 1 6 1 1 | 5 20 | (-) 366 | 0.003662 |
|
||
| 1 5 3 5 | 5 3 1 1 | 10 17 | (+) 314 | 0.002888 |
|
||
| 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | -0.008151 |
|
||
| 1 5 3 5 | 2 5 1 1 | 7 19 | (+) 349 | 0.009088 |
|
||
| 1 5 3 5 | 2 5 1 1 | 7 19 | (-) 349 | -0.003559 |
|
||
| 1 5 3 5 | 3 5 1 1 | 8 19 | (+) 350 | -0.008456 |
|
||
| 1 5 3 5 | 4 5 1 1 | 9 19 | (+) 351 | -0.003626 |
|
||
| 1 5 3 5 | 5 6 1 1 | 10 20 | (+) 371 | -0.005067 |
|
||
| 1 5 3 5 | 5 6 1 1 | 10 20 | (-) 371 | 0.006722 |
|
||
| 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | -0.006367 |
|
||
| 7 5 5 5 | 2 6 1 1 | 12 20 | (+) 373 | -0.005979 |
|
||
| 7 5 5 5 | 2 6 1 1 | 12 20 | (-) 373 | 0.006708 |
|
||
| 5 5 7 5 | 6 2 1 1 | 19 16 | (+) 304 | 0.003160 |
|
||
| 5 5 7 5 | 6 2 1 1 | 19 16 | (-) 304 | 0.005562 |
|
||
| 5 5 7 5 | 1 3 1 1 | 14 17 | (+) 318 | -0.004839 |
|
||
| 5 5 7 5 | 1 3 1 1 | 14 17 | (-) 318 | 0.006042 |
|
||
| 5 5 7 5 | 6 3 1 1 | 19 17 | (+) 323 | -0.004032 |
|
||
| 5 5 7 5 | 6 3 1 1 | 19 17 | (-) 323 | 0.004848 |
|
||
| 5 5 7 5 | 1 4 1 1 | 14 18 | (-) 337 | 0.002869 |
|
||
| 5 5 7 5 | 2 4 1 1 | 15 18 | (+) 338 | -0.004337 |
|
||
| 5 5 7 5 | 6 4 1 1 | 19 18 | (-) 342 | -0.003567 |
|
||
| 5 5 7 5 | 2 5 1 1 | 15 19 | (-) 357 | 0.005509 |
|
||
| 5 5 7 5 | 6 5 1 1 | 19 19 | (-) 361 | -0.002974 |
|
||
| 5 5 7 5 | 1 6 1 1 | 14 20 | (-) 375 | -0.002918 |
|
||
| 5 5 7 5 | 3 6 1 1 | 16 20 | (-) 377 | -0.002817 |
|
||
| 3 6 1 6 | 1 1 1 1 | 1 21 | (-) 381 | -0.007975 |
|
||
| 3 6 1 6 | 1 1 2 1 | 3 21 | (-) 383 | -0.005388 |
|
||
| 3 6 1 6 | 1 2 1 1 | 1 22 | (+) 400 | 0.003160 |
|
||
| 3 6 1 6 | 1 2 1 1 | 1 22 | (-) 400 | 0.005562 |
|
||
| 1 6 3 6 | 5 2 1 1 | 10 22 | (-) 409 | 0.003114 |
|
||
| 5 6 7 6 | 2 2 1 1 | 15 22 | (+) 414 | 0.002926 |
|
||
| 5 6 7 6 | 2 2 1 1 | 15 22 | (-) 414 | -0.004217 |
|
||
| 5 6 7 6 | 5 2 1 1 | 18 22 | (-) 417 | 0.002842 |
|
||
| 3 7 1 7 | 1 1 1 1 | 1 23 | (+) 419 | 0.004380 |
|
||
| 3 7 1 7 | 1 1 1 1 | 1 23 | (-) 419 | -0.005033 |
|
||
| 3 7 1 7 | 1 1 2 1 | 3 23 | (+) 421 | 0.004445 |
|
||
| 3 7 1 7 | 1 1 2 1 | 3 23 | (-) 421 | -0.004601 |
|
||
| 4 7 2 7 | 1 1 1 1 | 5 23 | (+) 423 | -0.002980 |
|
||
| 7 7 5 7 | 1 1 1 1 | 11 23 | (-) 429 | 0.005382 |
|
||
| 8 7 6 7 | 1 1 1 1 | 13 23 | (-) 431 | 0.004698 |
|
||
| 7 2 6 1 | 1 2 1 2 | 8 4 | (+) 497 | 0.002810 |
|
||
| 4 1 1 2 | 1 5 2 1 | 2 9 | (+) 546 | 0.005323 |
|
||
| 2 1 3 2 | 1 1 1 1 | 5 5 | (+) 505 | -0.002979 |
|
||
| 6 4 7 3 | 1 1 1 1 | 10 10 | (+) 565 | -0.007180 |
|
||
| 4 5 1 6 | 1 5 1 1 | 1 17 | (+) 633 | 0.005562 |
|
||
| 4 5 1 6 | 1 6 1 1 | 1 18 | (+) 644 | 0.004779 |
|
||
| 3 5 2 6 | 1 5 1 1 | 3 17 | (+) 635 | -0.003076 |
|
||
| 8 5 5 6 | 1 6 1 1 | 7 18 | (-) 650 | 0.003023 |
|
||
| 7 5 6 6 | 1 5 1 1 | 8 17 | (+) 640 | -0.005853 |
|
||
| 7 5 6 6 | 2 5 1 1 | 9 17 | (+) 641 | 0.005718 |
|
||
| 6 5 7 6 | 1 5 1 1 | 10 17 | (+) 642 | -0.005616 |
|
||
| 6 5 7 6 | 1 6 1 1 | 10 18 | (-) 653 | 0.002990 |
|
||
| 4 8 1 7 | 1 1 2 1 | 2 19 | (-) 656 | 0.002989 |
|
||
| 7 5 1 1 | 1 3 1 2 | 1 9 | (-) 818 | -0.005217 |
|
||
| 7 5 1 1 | 1 4 1 2 | 1 10 | (-) 837 | 0.006347 |
|
||
| 7 5 1 1 | 2 4 1 2 | 2 10 | (-) 838 | -0.007425 |
|
||
| 7 5 1 1 | 1 4 2 2 | 3 10 | (-) 839 | 0.008305 |
|
||
| 7 5 1 1 | 2 4 2 2 | 4 10 | (-) 840 | -0.008608 |
|
||
| 5 5 3 1 | 2 5 1 1 | 7 5 | (-) 748 | 0.003002 |
|
||
| 5 5 3 1 | 1 3 1 2 | 6 9 | (-) 823 | -0.009065 |
|
||
| 5 5 3 1 | 6 3 1 2 | 11 9 | (-) 828 | -0.007993 |
|
||
| 5 5 3 1 | 1 4 1 2 | 6 10 | (+) 842 | -0.003015 |
|
||
| 3 5 5 1 | 2 3 1 2 | 13 9 | (-) 830 | -0.009742 |
|
||
| 1 5 7 1 | 4 2 1 2 | 18 8 | (-) 816 | -0.004075 |
|
||
| 1 5 7 1 | 5 2 1 2 | 19 8 | (-) 817 | 0.004198 |
|
||
| 1 5 7 1 | 2 3 1 2 | 16 9 | (-) 833 | -0.007897 |
|
||
| 7 7 1 3 | 1 2 2 1 | 3 16 | (-) 953 | -0.003426 |
|
||
| 8 7 2 3 | 1 2 1 1 | 5 16 | (-) 955 | -0.003406 |
|
||
| 5 7 3 3 | 3 2 1 1 | 8 16 | (-) 958 | -0.005179 |
|
||
| 3 7 5 3 | 2 2 1 1 | 13 16 | (-) 963 | -0.005314 |
|
||
| 4 7 6 3 | 1 2 1 1 | 14 16 | (-) 964 | 0.003788 |
|
||
| 1 7 7 3 | 3 1 1 1 | 17 15 | (-) 948 | -0.006199 |
|
||
| 1 7 7 3 | 1 2 1 1 | 15 16 | (+) 965 | 0.003038 |
|
||
| 1 7 7 3 | 1 2 1 1 | 15 16 | (-) 965 | -0.004574 |
|
||
| 7 1 1 5 | 2 1 2 1 | 4 17 | (-) 973 | 0.004392 |
|
||
| 7 1 1 5 | 1 2 1 1 | 1 18 | (-) 989 | 0.003115 |
|
||
| 7 1 1 5 | 2 4 1 1 | 2 20 | (-) 1028 | -0.002880 |
|
||
| 7 1 1 5 | 2 4 2 1 | 4 20 | (-) 1030 | -0.002740 |
|
||
| 7 1 1 5 | 1 5 2 1 | 3 21 | (-) 1048 | 0.012836 |
|
||
| 5 1 3 5 | 5 2 1 1 | 10 18 | (-) 998 | 0.003579 |
|
||
| 5 1 3 5 | 6 4 1 1 | 11 20 | (-) 1037 | 0.005456 |
|
||
| 5 1 3 5 | 3 5 1 1 | 8 21 | (-) 1053 | 0.004223 |
|
||
| 5 1 3 5 | 5 5 1 1 | 10 21 | (-) 1055 | 0.003848 |
|
||
| 3 1 5 5 | 2 4 1 1 | 13 20 | (-) 1039 | 0.004015 |
|
||
| 3 1 5 5 | 1 5 1 1 | 12 21 | (+) 1057 | -0.003941 |
|
||
| 3 1 5 5 | 2 5 1 1 | 13 21 | (-) 1058 | 0.008747 |
|
||
| 1 1 7 5 | 2 3 1 1 | 16 19 | (-) 1023 | -0.004518 |
|
||
| 1 1 7 5 | 1 5 1 1 | 15 21 | (-) 1060 | -0.002814 |
|
||
| 1 1 7 5 | 4 5 1 1 | 18 21 | (-) 1063 | 0.008189 |
|
||
| 7 2 1 6 | 1 1 1 1 | 1 22 | (-) 1065 | 0.006478 |
|
||
| 5 2 3 6 | 4 1 1 1 | 9 22 | (-) 1073 | -0.003579 |
|
||
| 5 2 3 6 | 4 2 1 1 | 9 23 | (-) 1092 | 0.002878 |
|
||
| 1 2 7 6 | 1 2 1 1 | 15 23 | (-) 1098 | -0.005442 |
|
||
| 7 3 1 7 | 1 1 1 1 | 1 24 | (-) 1103 | -0.003298 |
|
||
| 7 3 1 7 | 1 1 2 1 | 3 24 | (-) 1105 | -0.003444 |
|
||
| 5 3 3 7 | 1 1 1 1 | 6 24 | (+) 1108 | 0.002775 |
|
||
| 5 3 3 7 | 1 1 1 1 | 6 24 | (-) 1108 | -0.005095 |
|
||
| 5 3 3 7 | 6 1 1 1 | 11 24 | (-) 1113 | -0.005387 |
|
||
| 3 3 5 7 | 2 1 1 1 | 13 24 | (-) 1115 | -0.005526 |
|
||
| 6 5 3 2 | 1 4 1 1 | 5 8 | (+) 1222 | -0.006901 |
|
||
| 7 1 2 6 | 1 1 1 1 | 3 14 | (+) 1286 | -0.003310 |
|
||
| 3 1 6 6 | 2 4 1 1 | 9 17 | (+) 1325 | 0.004768 |
|
||
| 2 1 7 6 | 1 4 1 1 | 10 17 | (+) 1326 | -0.003892 |
|
||
| 4 4 5 7 | 1 1 1 1 | 7 19 | (+) 1345 | 0.006764 |
|
||
| 3 4 6 7 | 2 1 1 1 | 9 19 | (+) 1347 | -0.005582 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9882
|
||
|
||
|
||
Printed all single excitations greater than 0.199536
|
||
|
||
|
||
Printed all double excitations greater than 0.002722
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1272
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
Start vector guessed from diagonal
|
||
... selected element no. 10
|
||
Start vector guessed from diagonal
|
||
... selected element no.271
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.3117811424 35.6953806657
|
||
2 1.3246897256 36.0466410817
|
||
3 1.8751974150 51.0267173300
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -196.043722010093035
|
||
@@ 4 2 -196.030813426930081
|
||
@@ 4 3 -195.480305737476186
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.6954 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8856 %
|
||
|
||
Double Excitation Contribution : 1.1144 %
|
||
|
||
||T1||/||T2|| : 9.4198
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 10 | | -0.699432 |
|
||
| 7 6 | 1 1 | 8 | | 0.699432 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 2 1 2 | 11 4 | 68 | -0.009309 |
|
||
| 8 2 6 1 | 1 2 1 2 | 13 4 | 70 | -0.004615 |
|
||
| 5 2 7 1 | 2 2 1 2 | 15 4 | 72 | -0.004740 |
|
||
| 7 1 5 2 | 1 1 1 1 | 11 5 | 87 | -0.008979 |
|
||
| 7 1 5 2 | 1 2 1 1 | 11 6 | 106 | 0.004502 |
|
||
| 7 1 5 2 | 1 4 1 1 | 11 8 | 144 | 0.008979 |
|
||
| 8 1 6 2 | 1 1 1 1 | 13 5 | 89 | -0.004615 |
|
||
| 8 1 6 2 | 1 4 1 1 | 13 8 | 146 | 0.004615 |
|
||
| 5 1 7 2 | 2 1 1 1 | 15 5 | 91 | -0.006151 |
|
||
| 5 1 7 2 | 2 4 1 1 | 15 8 | 148 | 0.006151 |
|
||
| 3 6 1 5 | 2 1 2 1 | 4 11 | 194 | 0.009309 |
|
||
| 4 6 2 5 | 1 1 1 1 | 5 11 | 195 | -0.004502 |
|
||
| 1 6 3 5 | 2 1 1 1 | 7 11 | 197 | 0.008979 |
|
||
| 1 6 3 5 | 5 1 1 1 | 10 11 | 200 | 0.008979 |
|
||
| 8 6 6 5 | 1 1 1 1 | 13 11 | 203 | 0.007125 |
|
||
| 5 6 7 5 | 1 1 1 1 | 14 11 | 204 | -0.004476 |
|
||
| 5 6 7 5 | 3 1 1 1 | 16 11 | 206 | -0.010216 |
|
||
| 5 6 7 5 | 6 1 1 1 | 19 11 | 209 | 0.010216 |
|
||
| 3 5 1 6 | 2 2 2 1 | 4 14 | 251 | 0.004615 |
|
||
| 3 5 1 6 | 2 4 2 1 | 4 16 | 289 | 0.004740 |
|
||
| 1 5 3 6 | 2 2 1 1 | 7 14 | 254 | 0.004615 |
|
||
| 1 5 3 6 | 5 2 1 1 | 10 14 | 257 | 0.004615 |
|
||
| 1 5 3 6 | 2 4 1 1 | 7 16 | 292 | 0.006151 |
|
||
| 1 5 3 6 | 5 4 1 1 | 10 16 | 295 | 0.006151 |
|
||
| 7 5 5 6 | 1 1 1 1 | 11 13 | 239 | -0.010216 |
|
||
| 7 5 5 6 | 1 2 1 1 | 11 14 | 258 | -0.007125 |
|
||
| 7 5 5 6 | 1 3 1 1 | 11 15 | 277 | 0.004476 |
|
||
| 7 5 5 6 | 1 5 1 1 | 11 17 | 315 | -0.010216 |
|
||
| 8 5 6 6 | 1 1 1 1 | 13 13 | 241 | -0.006111 |
|
||
| 8 5 6 6 | 1 5 1 1 | 13 17 | 317 | -0.006111 |
|
||
| 5 5 7 6 | 2 1 1 1 | 15 13 | 243 | -0.007185 |
|
||
| 5 5 7 6 | 3 2 1 1 | 16 14 | 263 | -0.006111 |
|
||
| 5 5 7 6 | 6 2 1 1 | 19 14 | 266 | 0.006111 |
|
||
| 5 5 7 6 | 3 4 1 1 | 16 16 | 301 | -0.007185 |
|
||
| 5 5 7 6 | 6 4 1 1 | 19 16 | 304 | 0.007185 |
|
||
| 5 5 7 6 | 2 5 1 1 | 15 17 | 319 | -0.007185 |
|
||
| 4 1 1 1 | 1 3 1 1 | 1 3 | 384 | 0.004708 |
|
||
| 4 1 1 1 | 1 5 1 1 | 1 5 | 406 | -0.004254 |
|
||
| 3 1 2 1 | 1 5 1 1 | 3 5 | 408 | 0.004254 |
|
||
| 6 1 7 1 | 1 2 1 1 | 10 2 | 382 | -0.004708 |
|
||
| 4 5 1 5 | 1 2 2 1 | 2 16 | 528 | 0.005806 |
|
||
| 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | 0.017717 |
|
||
| 3 5 2 5 | 1 3 1 1 | 3 17 | 540 | -0.011301 |
|
||
| 3 5 2 5 | 2 4 1 1 | 4 18 | 552 | 0.017717 |
|
||
| 2 5 3 5 | 2 2 1 1 | 6 16 | 532 | 0.004708 |
|
||
| 2 5 3 5 | 1 3 1 1 | 5 17 | 542 | -0.009238 |
|
||
| 2 5 3 5 | 2 6 1 1 | 6 20 | 576 | 0.004268 |
|
||
| 8 5 5 5 | 1 3 1 1 | 7 17 | 544 | 0.010374 |
|
||
| 7 5 6 5 | 2 2 1 1 | 9 16 | 535 | -0.006902 |
|
||
| 7 5 6 5 | 2 3 1 1 | 9 17 | 546 | 0.004223 |
|
||
| 6 5 7 5 | 2 1 1 1 | 11 15 | 526 | -0.005806 |
|
||
| 6 5 7 5 | 1 2 1 1 | 10 16 | 536 | 0.009371 |
|
||
| 6 5 7 5 | 2 2 1 1 | 11 16 | 537 | 0.004254 |
|
||
| 6 5 7 5 | 1 3 1 1 | 10 17 | 547 | -0.005806 |
|
||
| 6 5 7 5 | 1 6 1 1 | 10 20 | 580 | 0.004708 |
|
||
| 4 6 1 6 | 1 1 2 1 | 2 21 | 583 | 0.006902 |
|
||
| 4 6 1 6 | 1 2 2 1 | 2 22 | 594 | -0.004223 |
|
||
| 3 6 2 6 | 1 1 1 1 | 3 21 | 584 | -0.009371 |
|
||
| 3 6 2 6 | 2 1 1 1 | 4 21 | 585 | 0.004254 |
|
||
| 3 6 2 6 | 1 2 1 1 | 3 22 | 595 | -0.005806 |
|
||
| 2 6 3 6 | 2 2 1 1 | 6 22 | 598 | -0.017717 |
|
||
| 8 6 5 6 | 1 1 1 1 | 7 21 | 588 | 0.009238 |
|
||
| 7 6 6 6 | 2 1 1 1 | 9 21 | 590 | 0.011301 |
|
||
| 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | -0.017717 |
|
||
| 6 6 7 6 | 2 1 1 1 | 11 21 | 592 | -0.010374 |
|
||
| 7 7 6 7 | 1 2 1 1 | 8 24 | 622 | -0.004268 |
|
||
| 3 6 5 1 | 2 1 1 2 | 13 3 | 676 | 0.006549 |
|
||
| 1 6 7 1 | 2 1 1 1 | 16 1 | 641 | 0.004893 |
|
||
| 1 6 7 1 | 5 1 1 1 | 19 1 | 644 | 0.004893 |
|
||
| 1 6 7 1 | 2 1 1 2 | 16 3 | 679 | 0.006322 |
|
||
| 1 6 7 1 | 5 1 1 2 | 19 3 | 682 | 0.006322 |
|
||
| 7 2 1 5 | 1 2 2 1 | 3 13 | 856 | -0.006549 |
|
||
| 1 2 7 5 | 1 2 1 1 | 15 13 | 868 | -0.004324 |
|
||
| 7 1 1 6 | 1 1 1 1 | 1 14 | 873 | -0.004893 |
|
||
| 7 1 1 6 | 1 1 2 1 | 3 14 | 875 | -0.006322 |
|
||
| 7 1 1 6 | 1 4 1 1 | 1 17 | 930 | 0.004893 |
|
||
| 7 1 1 6 | 1 4 2 1 | 3 17 | 932 | 0.006322 |
|
||
| 3 1 5 6 | 2 3 1 1 | 13 16 | 923 | 0.004324 |
|
||
| 1 1 7 6 | 1 1 1 1 | 15 14 | 887 | -0.006107 |
|
||
| 1 1 7 6 | 2 3 1 1 | 16 16 | 926 | 0.006107 |
|
||
| 1 1 7 6 | 5 3 1 1 | 19 16 | 929 | 0.006107 |
|
||
| 1 1 7 6 | 1 4 1 1 | 15 17 | 944 | 0.006107 |
|
||
| 8 5 1 1 | 1 1 2 2 | 2 7 | 1054 | 0.012639 |
|
||
| 8 5 1 1 | 1 4 2 2 | 2 10 | 1087 | -0.006227 |
|
||
| 8 5 1 1 | 1 6 1 2 | 1 12 | 1108 | 0.011141 |
|
||
| 8 5 1 1 | 1 6 2 2 | 2 12 | 1109 | -0.012220 |
|
||
| 7 5 2 1 | 1 6 1 1 | 3 6 | 1044 | 0.014065 |
|
||
| 7 5 2 1 | 1 4 1 2 | 3 10 | 1088 | 0.009347 |
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | 1089 | -0.008217 |
|
||
| 7 5 2 1 | 1 5 1 2 | 3 11 | 1099 | -0.014100 |
|
||
| 7 5 2 1 | 1 6 1 2 | 3 12 | 1110 | 0.011414 |
|
||
| 7 5 2 1 | 2 6 1 2 | 4 12 | 1111 | -0.014028 |
|
||
| 6 5 3 1 | 2 1 1 2 | 6 7 | 1058 | -0.011414 |
|
||
| 6 5 3 1 | 1 5 1 2 | 5 11 | 1101 | -0.014100 |
|
||
| 4 5 5 1 | 1 5 1 1 | 7 5 | 1037 | 0.006227 |
|
||
| 4 5 5 1 | 1 1 1 2 | 7 7 | 1059 | 0.014028 |
|
||
| 3 5 6 1 | 1 5 1 1 | 8 5 | 1038 | -0.009347 |
|
||
| 3 5 6 1 | 2 5 1 1 | 9 5 | 1039 | 0.008217 |
|
||
| 3 5 6 1 | 1 6 1 1 | 8 6 | 1049 | 0.014100 |
|
||
| 3 5 6 1 | 1 1 1 2 | 8 7 | 1060 | -0.011141 |
|
||
| 3 5 6 1 | 2 1 1 2 | 9 7 | 1061 | 0.012220 |
|
||
| 3 5 6 1 | 2 4 1 2 | 9 10 | 1094 | -0.014065 |
|
||
| 3 5 6 1 | 1 5 1 2 | 8 11 | 1104 | -0.012639 |
|
||
| 2 5 7 1 | 1 6 1 1 | 10 6 | 1051 | 0.014100 |
|
||
| 2 7 7 3 | 2 2 1 1 | 11 16 | 1162 | 0.004358 |
|
||
| 8 1 1 5 | 1 1 1 1 | 1 17 | 1163 | -0.007029 |
|
||
| 8 1 1 5 | 1 1 2 1 | 2 17 | 1164 | 0.005319 |
|
||
| 8 1 1 5 | 1 2 1 1 | 1 18 | 1174 | 0.009827 |
|
||
| 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | -0.006503 |
|
||
| 8 1 1 5 | 1 3 2 1 | 2 19 | 1186 | 0.011101 |
|
||
| 7 1 2 5 | 1 2 1 1 | 3 18 | 1176 | 0.009554 |
|
||
| 6 1 3 5 | 2 2 1 1 | 6 18 | 1179 | 0.008025 |
|
||
| 6 1 3 5 | 2 5 1 1 | 6 21 | 1212 | -0.004358 |
|
||
| 4 1 5 5 | 1 1 1 1 | 7 17 | 1169 | 0.010998 |
|
||
| 4 1 5 5 | 1 5 1 1 | 7 21 | 1213 | 0.007029 |
|
||
| 3 1 6 5 | 2 4 1 1 | 9 20 | 1204 | -0.004254 |
|
||
| 3 1 6 5 | 1 5 1 1 | 8 21 | 1214 | -0.005319 |
|
||
| 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | -0.006503 |
|
||
| 2 1 7 5 | 2 2 1 1 | 11 18 | 1184 | 0.009870 |
|
||
| 2 1 7 5 | 1 3 1 1 | 10 19 | 1194 | -0.004331 |
|
||
| 8 2 1 6 | 1 1 2 1 | 2 22 | 1219 | -0.010998 |
|
||
| 8 2 1 6 | 1 2 1 1 | 1 23 | 1229 | -0.008025 |
|
||
| 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | 0.006503 |
|
||
| 6 2 3 6 | 2 2 1 1 | 6 23 | 1234 | -0.011101 |
|
||
| 4 2 5 6 | 1 1 1 1 | 7 22 | 1224 | -0.009554 |
|
||
| 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | 0.006503 |
|
||
| 3 2 6 6 | 2 1 1 1 | 9 22 | 1226 | -0.009827 |
|
||
| 3 2 6 6 | 1 2 1 1 | 8 23 | 1236 | -0.009870 |
|
||
| 7 3 2 7 | 2 2 1 1 | 4 25 | 1254 | 0.004254 |
|
||
| 6 3 3 7 | 1 1 1 1 | 5 24 | 1244 | 0.004331 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9940
|
||
|
||
Printed all single excitations greater than 0.198882
|
||
|
||
Printed all double excitations greater than 0.004223
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.0466 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8227 %
|
||
|
||
Double Excitation Contribution : 1.1773 %
|
||
|
||
||T1||/||T2|| : 9.1620
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 10 | | 0.700582 |
|
||
| 7 6 | 1 1 | 8 | | 0.700582 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | 0.022347 |
|
||
| 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | 0.022347 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9913
|
||
|
||
Printed all single excitations greater than 0.198819
|
||
|
||
Printed all double excitations greater than 0.021700
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 51.0267 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2997 %
|
||
|
||
Double Excitation Contribution : 2.7003 %
|
||
|
||
||T1||/||T2|| : 6.0027
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.695806 |
|
||
| 3 2 | 1 1 | 3 | | 0.695806 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | -0.032958 |
|
||
| 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | -0.038978 |
|
||
| 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | -0.032958 |
|
||
| 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | -0.038978 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9867
|
||
|
||
Printed all single excitations greater than 0.197281
|
||
|
||
Printed all double excitations greater than 0.032865
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2533
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
Start vector guessed from diagonal
|
||
... selected element no. 10
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.2718383948 34.6084832152
|
||
2 1.3126970399 35.7203035042
|
||
3 1.8490389098 50.3149081926
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -196.083664757661325
|
||
@@ 4 2 -196.042806112602875
|
||
@@ 4 3 -195.506464242750155
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.6085 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6430 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1101 % / 0.2469 %
|
||
|
||
||T1||/||T2|| : 16.7075
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 10 | | 0.698644 |
|
||
| 7 6 | 1 1 | 8 | | 0.698644 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 2 1 2 | 11 4 | (-) 68 | 0.004607 |
|
||
| 5 2 7 1 | 1 1 1 1 | 14 1 | (+) 14 | 0.002756 |
|
||
| 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | -0.005341 |
|
||
| 7 1 5 2 | 1 1 1 1 | 11 5 | (+) 87 | 0.003026 |
|
||
| 7 1 5 2 | 1 1 1 1 | 11 5 | (-) 87 | 0.004442 |
|
||
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | -0.005490 |
|
||
| 7 1 5 2 | 1 4 1 1 | 11 8 | (+) 144 | -0.002993 |
|
||
| 7 1 5 2 | 1 4 1 1 | 11 8 | (-) 144 | -0.004301 |
|
||
| 5 1 7 2 | 2 1 1 1 | 15 5 | (-) 91 | -0.002896 |
|
||
| 5 1 7 2 | 2 4 1 1 | 15 8 | (-) 148 | 0.003086 |
|
||
| 3 6 1 5 | 2 1 2 1 | 4 11 | (-) 194 | -0.004607 |
|
||
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | -0.005490 |
|
||
| 1 6 3 5 | 2 1 1 1 | 7 11 | (+) 197 | 0.002993 |
|
||
| 1 6 3 5 | 2 1 1 1 | 7 11 | (-) 197 | -0.004301 |
|
||
| 1 6 3 5 | 5 1 1 1 | 10 11 | (+) 200 | 0.003026 |
|
||
| 1 6 3 5 | 5 1 1 1 | 10 11 | (-) 200 | -0.004442 |
|
||
| 8 6 6 5 | 1 1 1 1 | 13 11 | (-) 203 | -0.003675 |
|
||
| 5 6 7 5 | 1 1 1 1 | 14 11 | (-) 204 | 0.003613 |
|
||
| 5 6 7 5 | 3 1 1 1 | 16 11 | (-) 206 | 0.003516 |
|
||
| 5 6 7 5 | 6 1 1 1 | 19 11 | (+) 209 | 0.002700 |
|
||
| 5 6 7 5 | 6 1 1 1 | 19 11 | (-) 209 | -0.005039 |
|
||
| 3 5 1 6 | 1 3 1 1 | 1 15 | (+) 267 | 0.002756 |
|
||
| 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | -0.005341 |
|
||
| 1 5 3 6 | 2 4 1 1 | 7 16 | (-) 292 | 0.003086 |
|
||
| 1 5 3 6 | 5 4 1 1 | 10 16 | (-) 295 | 0.002896 |
|
||
| 7 5 5 6 | 1 1 1 1 | 11 13 | (+) 239 | 0.002700 |
|
||
| 7 5 5 6 | 1 1 1 1 | 11 13 | (-) 239 | 0.005039 |
|
||
| 7 5 5 6 | 1 2 1 1 | 11 14 | (-) 258 | 0.003675 |
|
||
| 7 5 5 6 | 1 3 1 1 | 11 15 | (-) 277 | -0.003613 |
|
||
| 7 5 5 6 | 1 5 1 1 | 11 17 | (-) 315 | 0.003516 |
|
||
| 8 5 6 6 | 1 5 1 1 | 13 17 | (+) 317 | -0.002473 |
|
||
| 8 5 6 6 | 1 5 1 1 | 13 17 | (-) 317 | -0.003027 |
|
||
| 5 5 7 6 | 3 2 1 1 | 16 14 | (-) 263 | -0.003027 |
|
||
| 5 5 7 6 | 3 4 1 1 | 16 16 | (-) 301 | -0.003570 |
|
||
| 5 5 7 6 | 2 5 1 1 | 15 17 | (+) 319 | -0.003526 |
|
||
| 5 5 7 6 | 2 5 1 1 | 15 17 | (-) 319 | -0.003570 |
|
||
| 3 1 2 1 | 1 2 1 2 | 3 7 | (+) 430 | -0.005471 |
|
||
| 2 1 3 1 | 1 2 1 2 | 5 7 | (+) 432 | 0.002835 |
|
||
| 8 1 5 1 | 1 4 1 2 | 7 9 | (+) 456 | -0.005434 |
|
||
| 8 2 5 2 | 1 1 1 1 | 7 11 | (+) 478 | 0.002835 |
|
||
| 7 2 6 2 | 2 1 1 1 | 9 11 | (+) 480 | -0.005471 |
|
||
| 7 3 6 3 | 2 1 1 1 | 9 13 | (+) 502 | -0.005434 |
|
||
| 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | -0.008978 |
|
||
| 3 5 2 5 | 1 3 1 1 | 3 17 | (-) 540 | 0.005500 |
|
||
| 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | -0.006266 |
|
||
| 3 5 2 5 | 2 4 1 1 | 4 18 | (-) 552 | -0.006507 |
|
||
| 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | -0.008933 |
|
||
| 2 5 3 5 | 1 3 1 1 | 5 17 | (-) 542 | 0.004268 |
|
||
| 8 5 5 5 | 1 3 1 1 | 7 17 | (-) 544 | -0.005109 |
|
||
| 7 5 6 5 | 2 2 1 1 | 9 16 | (+) 535 | -0.002556 |
|
||
| 7 5 6 5 | 2 2 1 1 | 9 16 | (-) 535 | 0.003395 |
|
||
| 7 5 6 5 | 1 3 1 1 | 8 17 | (+) 545 | 0.003742 |
|
||
| 6 5 7 5 | 1 2 1 1 | 10 16 | (+) 536 | 0.003094 |
|
||
| 6 5 7 5 | 1 2 1 1 | 10 16 | (-) 536 | -0.004625 |
|
||
| 6 5 7 5 | 1 3 1 1 | 10 17 | (-) 547 | 0.002881 |
|
||
| 4 6 1 6 | 1 1 2 1 | 2 21 | (+) 583 | -0.002556 |
|
||
| 4 6 1 6 | 1 1 2 1 | 2 21 | (-) 583 | 0.003395 |
|
||
| 4 6 1 6 | 1 2 1 1 | 1 22 | (+) 593 | 0.003742 |
|
||
| 3 6 2 6 | 1 1 1 1 | 3 21 | (+) 584 | 0.003094 |
|
||
| 3 6 2 6 | 1 1 1 1 | 3 21 | (-) 584 | -0.004625 |
|
||
| 3 6 2 6 | 1 2 1 1 | 3 22 | (-) 595 | -0.002881 |
|
||
| 2 6 3 6 | 2 2 1 1 | 6 22 | (-) 598 | -0.006507 |
|
||
| 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | -0.008933 |
|
||
| 8 6 5 6 | 1 1 1 1 | 7 21 | (-) 588 | 0.004268 |
|
||
| 7 6 6 6 | 2 1 1 1 | 9 21 | (-) 590 | 0.005500 |
|
||
| 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | -0.008978 |
|
||
| 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | -0.006266 |
|
||
| 6 6 7 6 | 2 1 1 1 | 11 21 | (-) 592 | -0.005109 |
|
||
| 3 6 5 1 | 2 1 1 2 | 13 3 | (-) 676 | -0.003248 |
|
||
| 1 6 7 1 | 5 1 1 1 | 19 1 | (-) 644 | -0.002406 |
|
||
| 1 6 7 1 | 5 1 1 2 | 19 3 | (-) 682 | -0.003114 |
|
||
| 7 2 1 5 | 1 2 2 1 | 3 13 | (-) 856 | 0.003248 |
|
||
| 7 1 1 6 | 1 1 1 1 | 1 14 | (-) 873 | 0.002406 |
|
||
| 7 1 1 6 | 1 1 2 1 | 3 14 | (-) 875 | 0.003114 |
|
||
| 1 1 7 6 | 2 3 1 1 | 16 16 | (-) 926 | 0.003019 |
|
||
| 1 1 7 6 | 1 4 1 1 | 15 17 | (+) 944 | 0.002804 |
|
||
| 1 1 7 6 | 1 4 1 1 | 15 17 | (-) 944 | 0.003019 |
|
||
| 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | -0.006119 |
|
||
| 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 1087 | -0.003011 |
|
||
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1108 | 0.005127 |
|
||
| 8 5 1 1 | 1 6 2 2 | 2 12 | (-) 1109 | -0.005846 |
|
||
| 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | 0.007370 |
|
||
| 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | -0.006771 |
|
||
| 7 5 2 1 | 1 4 1 2 | 3 10 | (+) 1088 | -0.003083 |
|
||
| 7 5 2 1 | 1 4 1 2 | 3 10 | (-) 1088 | 0.004510 |
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | (+) 1089 | 0.002678 |
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 1089 | -0.003981 |
|
||
| 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | -0.005296 |
|
||
| 7 5 2 1 | 1 6 1 2 | 3 12 | (-) 1110 | 0.006204 |
|
||
| 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | -0.007097 |
|
||
| 6 5 3 1 | 2 1 1 2 | 6 7 | (-) 1058 | 0.006204 |
|
||
| 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | -0.006885 |
|
||
| 4 5 5 1 | 1 5 1 1 | 7 5 | (-) 1037 | -0.003011 |
|
||
| 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | -0.007097 |
|
||
| 3 5 6 1 | 1 5 1 1 | 8 5 | (+) 1038 | -0.003083 |
|
||
| 3 5 6 1 | 1 5 1 1 | 8 5 | (-) 1038 | 0.004510 |
|
||
| 3 5 6 1 | 2 5 1 1 | 9 5 | (+) 1039 | 0.002678 |
|
||
| 3 5 6 1 | 2 5 1 1 | 9 5 | (-) 1039 | -0.003981 |
|
||
| 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | -0.006885 |
|
||
| 3 5 6 1 | 1 1 1 2 | 8 7 | (-) 1060 | 0.005127 |
|
||
| 3 5 6 1 | 2 1 1 2 | 9 7 | (-) 1061 | -0.005846 |
|
||
| 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | 0.007370 |
|
||
| 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | -0.006771 |
|
||
| 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | -0.006119 |
|
||
| 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | -0.005296 |
|
||
| 8 1 1 5 | 1 1 1 1 | 1 17 | (-) 1163 | 0.003233 |
|
||
| 8 1 1 5 | 1 1 2 1 | 2 17 | (-) 1164 | -0.002423 |
|
||
| 8 1 1 5 | 1 2 1 1 | 1 18 | (-) 1174 | -0.004378 |
|
||
| 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | 0.003035 |
|
||
| 8 1 1 5 | 1 3 2 1 | 2 19 | (+) 1186 | 0.003567 |
|
||
| 8 1 1 5 | 1 3 2 1 | 2 19 | (-) 1186 | -0.005157 |
|
||
| 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | -0.005412 |
|
||
| 6 1 3 5 | 2 2 1 1 | 6 18 | (+) 1179 | 0.004168 |
|
||
| 6 1 3 5 | 2 2 1 1 | 6 18 | (-) 1179 | -0.003562 |
|
||
| 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | -0.005015 |
|
||
| 4 1 5 5 | 1 5 1 1 | 7 21 | (-) 1213 | 0.003233 |
|
||
| 3 1 6 5 | 1 5 1 1 | 8 21 | (-) 1214 | -0.002423 |
|
||
| 2 1 7 5 | 1 2 1 1 | 10 18 | (-) 1183 | 0.002846 |
|
||
| 2 1 7 5 | 2 2 1 1 | 11 18 | (-) 1184 | -0.004141 |
|
||
| 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | -0.005015 |
|
||
| 8 2 1 6 | 1 2 1 1 | 1 23 | (+) 1229 | 0.004168 |
|
||
| 8 2 1 6 | 1 2 1 1 | 1 23 | (-) 1229 | -0.003562 |
|
||
| 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | 0.003035 |
|
||
| 6 2 3 6 | 2 2 1 1 | 6 23 | (-) 1234 | -0.005157 |
|
||
| 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | -0.005412 |
|
||
| 4 2 5 6 | 1 2 1 1 | 7 23 | (-) 1235 | 0.002846 |
|
||
| 3 2 6 6 | 2 1 1 1 | 9 22 | (-) 1226 | -0.004378 |
|
||
| 3 2 6 6 | 1 2 1 1 | 8 23 | (-) 1236 | -0.004141 |
|
||
| 3 3 6 7 | 1 2 1 1 | 8 25 | (+) 1258 | -0.003567 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9894
|
||
|
||
|
||
Printed all single excitations greater than 0.199643
|
||
|
||
|
||
Printed all double excitations greater than 0.002390
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.7203 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5970 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1216 % / 0.2814 %
|
||
|
||
||T1||/||T2|| : 15.7205
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 10 | | 0.702048 |
|
||
| 7 6 | 1 1 | 8 | | -0.702048 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 2 1 2 | 11 4 | (-) 68 | 0.004681 |
|
||
| 5 2 7 1 | 1 1 1 1 | 14 1 | (+) 14 | -0.002886 |
|
||
| 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | 0.005907 |
|
||
| 7 1 5 2 | 1 1 1 1 | 11 5 | (+) 87 | 0.003044 |
|
||
| 7 1 5 2 | 1 1 1 1 | 11 5 | (-) 87 | 0.004387 |
|
||
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | -0.005715 |
|
||
| 7 1 5 2 | 1 4 1 1 | 11 8 | (+) 144 | -0.003044 |
|
||
| 7 1 5 2 | 1 4 1 1 | 11 8 | (-) 144 | -0.004387 |
|
||
| 5 1 7 2 | 2 1 1 1 | 15 5 | (-) 91 | 0.002936 |
|
||
| 5 1 7 2 | 2 4 1 1 | 15 8 | (-) 148 | -0.002936 |
|
||
| 3 6 1 5 | 2 1 2 1 | 4 11 | (-) 194 | 0.004681 |
|
||
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | 0.005715 |
|
||
| 1 6 3 5 | 2 1 1 1 | 7 11 | (+) 197 | -0.003044 |
|
||
| 1 6 3 5 | 2 1 1 1 | 7 11 | (-) 197 | 0.004387 |
|
||
| 1 6 3 5 | 5 1 1 1 | 10 11 | (+) 200 | -0.003044 |
|
||
| 1 6 3 5 | 5 1 1 1 | 10 11 | (-) 200 | 0.004387 |
|
||
| 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 201 | 0.003608 |
|
||
| 8 6 6 5 | 1 1 1 1 | 13 11 | (-) 203 | 0.003769 |
|
||
| 5 6 7 5 | 1 1 1 1 | 14 11 | (-) 204 | -0.003675 |
|
||
| 5 6 7 5 | 3 1 1 1 | 16 11 | (-) 206 | -0.003567 |
|
||
| 5 6 7 5 | 6 1 1 1 | 19 11 | (-) 209 | 0.003567 |
|
||
| 3 5 1 6 | 1 3 1 1 | 1 15 | (+) 267 | 0.002886 |
|
||
| 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | -0.005907 |
|
||
| 1 5 3 6 | 2 4 1 1 | 7 16 | (-) 292 | 0.002936 |
|
||
| 1 5 3 6 | 5 4 1 1 | 10 16 | (-) 295 | 0.002936 |
|
||
| 7 5 5 6 | 1 1 1 1 | 11 13 | (-) 239 | 0.003567 |
|
||
| 7 5 5 6 | 1 2 1 1 | 11 14 | (-) 258 | 0.003769 |
|
||
| 7 5 5 6 | 1 3 1 1 | 11 15 | (-) 277 | -0.003675 |
|
||
| 7 5 5 6 | 1 5 1 1 | 11 17 | (-) 315 | 0.003567 |
|
||
| 8 5 6 6 | 1 3 1 1 | 13 15 | (+) 279 | -0.003689 |
|
||
| 8 5 6 6 | 1 3 1 1 | 13 15 | (-) 279 | -0.003350 |
|
||
| 8 5 6 6 | 1 4 1 1 | 13 16 | (+) 298 | -0.002823 |
|
||
| 8 5 6 6 | 1 4 1 1 | 13 16 | (-) 298 | 0.002699 |
|
||
| 5 5 7 6 | 1 2 1 1 | 14 14 | (-) 261 | -0.003350 |
|
||
| 5 5 7 6 | 2 2 1 1 | 15 14 | (-) 262 | 0.002699 |
|
||
| 5 5 7 6 | 2 3 1 1 | 15 15 | (-) 281 | -0.004252 |
|
||
| 5 5 7 6 | 1 4 1 1 | 14 16 | (+) 299 | 0.002993 |
|
||
| 5 5 7 6 | 1 4 1 1 | 14 16 | (-) 299 | -0.004252 |
|
||
| 3 1 2 1 | 1 2 1 2 | 3 7 | (+) 430 | 0.005592 |
|
||
| 2 1 3 1 | 1 2 1 2 | 5 7 | (+) 432 | -0.003915 |
|
||
| 8 1 5 1 | 1 4 1 2 | 7 9 | (+) 456 | 0.005821 |
|
||
| 8 2 5 2 | 1 1 1 1 | 7 11 | (+) 478 | 0.003915 |
|
||
| 7 2 6 2 | 2 1 1 1 | 9 11 | (+) 480 | -0.005592 |
|
||
| 7 3 6 3 | 2 1 1 1 | 9 13 | (+) 502 | -0.005821 |
|
||
| 4 5 1 5 | 1 2 2 1 | 2 16 | (-) 528 | -0.002914 |
|
||
| 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | 0.011419 |
|
||
| 3 5 2 5 | 1 3 1 1 | 3 17 | (-) 540 | -0.005889 |
|
||
| 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | 0.006527 |
|
||
| 3 5 2 5 | 2 4 1 1 | 4 18 | (-) 552 | 0.006370 |
|
||
| 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | 0.009447 |
|
||
| 2 5 3 5 | 1 3 1 1 | 5 17 | (-) 542 | -0.004421 |
|
||
| 8 5 5 5 | 1 3 1 1 | 7 17 | (-) 544 | 0.005208 |
|
||
| 7 5 6 5 | 2 2 1 1 | 9 16 | (+) 535 | 0.002610 |
|
||
| 7 5 6 5 | 2 2 1 1 | 9 16 | (-) 535 | -0.003465 |
|
||
| 7 5 6 5 | 1 3 1 1 | 8 17 | (+) 545 | -0.003807 |
|
||
| 6 5 7 5 | 2 1 1 1 | 11 15 | (-) 526 | 0.002914 |
|
||
| 6 5 7 5 | 1 2 1 1 | 10 16 | (+) 536 | -0.003149 |
|
||
| 6 5 7 5 | 1 2 1 1 | 10 16 | (-) 536 | 0.004704 |
|
||
| 6 5 7 5 | 1 3 1 1 | 10 17 | (-) 547 | -0.002914 |
|
||
| 4 6 1 6 | 1 1 2 1 | 2 21 | (+) 583 | -0.002610 |
|
||
| 4 6 1 6 | 1 1 2 1 | 2 21 | (-) 583 | 0.003465 |
|
||
| 4 6 1 6 | 1 2 1 1 | 1 22 | (+) 593 | 0.003807 |
|
||
| 3 6 2 6 | 1 1 1 1 | 3 21 | (+) 584 | 0.003149 |
|
||
| 3 6 2 6 | 1 1 1 1 | 3 21 | (-) 584 | -0.004704 |
|
||
| 3 6 2 6 | 1 2 1 1 | 3 22 | (-) 595 | -0.002914 |
|
||
| 2 6 3 6 | 2 2 1 1 | 6 22 | (-) 598 | -0.006370 |
|
||
| 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | -0.009447 |
|
||
| 8 6 5 6 | 1 1 1 1 | 7 21 | (-) 588 | 0.004421 |
|
||
| 7 6 6 6 | 2 1 1 1 | 9 21 | (-) 590 | 0.005889 |
|
||
| 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | -0.011419 |
|
||
| 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | -0.006527 |
|
||
| 6 6 7 6 | 2 1 1 1 | 11 21 | (-) 592 | -0.005208 |
|
||
| 3 6 5 1 | 2 1 1 2 | 13 3 | (-) 676 | 0.003295 |
|
||
| 7 2 1 5 | 1 2 2 1 | 3 13 | (-) 856 | 0.003295 |
|
||
| 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | 0.006349 |
|
||
| 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 1087 | -0.003129 |
|
||
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1108 | 0.004636 |
|
||
| 8 5 1 1 | 1 6 2 2 | 2 12 | (-) 1109 | -0.005807 |
|
||
| 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | -0.007679 |
|
||
| 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | 0.007066 |
|
||
| 7 5 2 1 | 1 4 1 2 | 3 10 | (+) 1088 | -0.003234 |
|
||
| 7 5 2 1 | 1 4 1 2 | 3 10 | (-) 1088 | 0.004696 |
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | (+) 1089 | 0.002785 |
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 1089 | -0.004128 |
|
||
| 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | -0.005493 |
|
||
| 7 5 2 1 | 1 6 1 2 | 3 12 | (-) 1110 | 0.006693 |
|
||
| 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | -0.007381 |
|
||
| 6 5 3 1 | 2 1 1 2 | 6 7 | (-) 1058 | -0.006693 |
|
||
| 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | -0.008674 |
|
||
| 4 5 5 1 | 1 5 1 1 | 7 5 | (-) 1037 | 0.003129 |
|
||
| 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | 0.007381 |
|
||
| 3 5 6 1 | 1 5 1 1 | 8 5 | (+) 1038 | 0.003234 |
|
||
| 3 5 6 1 | 1 5 1 1 | 8 5 | (-) 1038 | -0.004696 |
|
||
| 3 5 6 1 | 2 5 1 1 | 9 5 | (+) 1039 | -0.002785 |
|
||
| 3 5 6 1 | 2 5 1 1 | 9 5 | (-) 1039 | 0.004128 |
|
||
| 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | 0.008674 |
|
||
| 3 5 6 1 | 1 1 1 2 | 8 7 | (-) 1060 | -0.004636 |
|
||
| 3 5 6 1 | 2 1 1 2 | 9 7 | (-) 1061 | 0.005807 |
|
||
| 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | 0.007679 |
|
||
| 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | -0.007066 |
|
||
| 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | -0.006349 |
|
||
| 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | 0.005493 |
|
||
| 8 1 1 5 | 1 1 1 1 | 1 17 | (-) 1163 | -0.003538 |
|
||
| 8 1 1 5 | 1 1 2 1 | 2 17 | (-) 1164 | 0.002678 |
|
||
| 8 1 1 5 | 1 2 1 1 | 1 18 | (-) 1174 | 0.003853 |
|
||
| 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | -0.003392 |
|
||
| 8 1 1 5 | 1 3 2 1 | 2 19 | (+) 1186 | -0.004402 |
|
||
| 8 1 1 5 | 1 3 2 1 | 2 19 | (-) 1186 | 0.005936 |
|
||
| 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | 0.005910 |
|
||
| 6 1 3 5 | 2 2 1 1 | 6 18 | (+) 1179 | -0.004580 |
|
||
| 6 1 3 5 | 2 2 1 1 | 6 18 | (-) 1179 | 0.004044 |
|
||
| 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | 0.005537 |
|
||
| 4 1 5 5 | 1 5 1 1 | 7 21 | (-) 1213 | 0.003538 |
|
||
| 3 1 6 5 | 1 5 1 1 | 8 21 | (-) 1214 | -0.002678 |
|
||
| 2 1 7 5 | 1 2 1 1 | 10 18 | (-) 1183 | -0.003172 |
|
||
| 2 1 7 5 | 2 2 1 1 | 11 18 | (-) 1184 | 0.004619 |
|
||
| 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | -0.005537 |
|
||
| 8 2 1 6 | 1 2 1 1 | 1 23 | (+) 1229 | 0.004580 |
|
||
| 8 2 1 6 | 1 2 1 1 | 1 23 | (-) 1229 | -0.004044 |
|
||
| 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | 0.003392 |
|
||
| 6 2 3 6 | 2 2 1 1 | 6 23 | (-) 1234 | -0.005936 |
|
||
| 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | -0.005910 |
|
||
| 4 2 5 6 | 1 2 1 1 | 7 23 | (-) 1235 | 0.003172 |
|
||
| 3 2 6 6 | 2 1 1 1 | 9 22 | (-) 1226 | -0.003853 |
|
||
| 3 2 6 6 | 1 2 1 1 | 8 23 | (-) 1236 | -0.004619 |
|
||
| 3 3 6 7 | 1 2 1 1 | 8 25 | (+) 1258 | -0.004402 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9944
|
||
|
||
|
||
Printed all single excitations greater than 0.199597
|
||
|
||
|
||
Printed all double excitations greater than 0.002539
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 50.3149 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1123 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2495 % / 0.6382 %
|
||
|
||
||T1||/||T2|| : 10.5665
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.697898 |
|
||
| 3 2 | 1 1 | 3 | | 0.697898 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 1 | 2 1 1 1 | 7 1 | (-) 7 | -0.004602 |
|
||
| 1 2 3 1 | 5 1 1 1 | 10 1 | (-) 10 | -0.005983 |
|
||
| 5 2 7 1 | 1 1 1 1 | 14 1 | (-) 14 | 0.004429 |
|
||
| 5 2 7 1 | 3 1 1 1 | 16 1 | (-) 16 | 0.004058 |
|
||
| 5 2 7 1 | 6 1 1 1 | 19 1 | (-) 19 | -0.003876 |
|
||
| 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | -0.014635 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 5 | (-) 77 | 0.005983 |
|
||
| 3 1 1 2 | 1 4 1 1 | 1 8 | (-) 134 | -0.004602 |
|
||
| 1 1 3 2 | 2 3 1 1 | 7 7 | (-) 121 | -0.004045 |
|
||
| 1 1 3 2 | 1 4 1 1 | 6 8 | (+) 139 | -0.005683 |
|
||
| 1 1 3 2 | 1 4 1 1 | 6 8 | (-) 139 | -0.004045 |
|
||
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | -0.004863 |
|
||
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | -0.004863 |
|
||
| 3 5 1 6 | 1 1 1 1 | 1 13 | (-) 229 | 0.003876 |
|
||
| 3 5 1 6 | 1 3 1 1 | 1 15 | (-) 267 | -0.004429 |
|
||
| 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | -0.014635 |
|
||
| 3 5 1 6 | 1 5 1 1 | 1 17 | (-) 305 | 0.004058 |
|
||
| 3 1 2 1 | 2 1 1 2 | 4 6 | (-) 420 | 0.009240 |
|
||
| 3 1 2 1 | 1 2 1 2 | 3 7 | (-) 430 | -0.015301 |
|
||
| 3 1 2 1 | 1 5 1 2 | 3 10 | (+) 463 | -0.004959 |
|
||
| 3 1 2 1 | 1 5 1 2 | 3 10 | (-) 463 | 0.005577 |
|
||
| 3 1 2 1 | 2 5 1 2 | 4 10 | (-) 464 | -0.005786 |
|
||
| 2 1 3 1 | 1 5 1 1 | 5 5 | (+) 410 | 0.004585 |
|
||
| 2 1 3 1 | 2 1 1 2 | 6 6 | (-) 422 | 0.008327 |
|
||
| 2 1 3 1 | 1 2 1 2 | 5 7 | (+) 432 | 0.014860 |
|
||
| 2 1 3 1 | 1 2 1 2 | 5 7 | (-) 432 | -0.012745 |
|
||
| 8 1 5 1 | 1 4 1 2 | 7 9 | (+) 456 | -0.006208 |
|
||
| 7 1 6 1 | 1 1 1 2 | 8 6 | (+) 424 | 0.003959 |
|
||
| 7 1 6 1 | 1 1 1 2 | 8 6 | (-) 424 | -0.006875 |
|
||
| 7 1 6 1 | 2 4 1 2 | 9 9 | (+) 458 | 0.004585 |
|
||
| 7 1 6 1 | 1 5 1 2 | 8 10 | (-) 468 | 0.008327 |
|
||
| 6 1 7 1 | 1 5 1 1 | 10 5 | (+) 415 | -0.004959 |
|
||
| 6 1 7 1 | 1 5 1 1 | 10 5 | (-) 415 | 0.005577 |
|
||
| 6 1 7 1 | 2 5 1 1 | 11 5 | (-) 416 | -0.005786 |
|
||
| 6 1 7 1 | 1 1 1 2 | 10 6 | (-) 426 | -0.003972 |
|
||
| 6 1 7 1 | 1 5 1 2 | 10 10 | (-) 470 | 0.009240 |
|
||
| 4 2 1 2 | 1 1 1 1 | 1 11 | (+) 472 | 0.003959 |
|
||
| 4 2 1 2 | 1 1 1 1 | 1 11 | (-) 472 | -0.006875 |
|
||
| 3 2 2 2 | 1 1 1 1 | 3 11 | (-) 474 | -0.003972 |
|
||
| 8 2 5 2 | 1 1 1 1 | 7 11 | (+) 478 | 0.014860 |
|
||
| 8 2 5 2 | 1 1 1 1 | 7 11 | (-) 478 | -0.012745 |
|
||
| 7 2 6 2 | 2 1 1 1 | 9 11 | (-) 480 | -0.015301 |
|
||
| 7 3 6 3 | 2 1 1 1 | 9 13 | (+) 502 | -0.006208 |
|
||
| 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | -0.005742 |
|
||
| 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | -0.012038 |
|
||
| 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | -0.012038 |
|
||
| 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | -0.005742 |
|
||
| 1 2 7 5 | 2 1 1 1 | 16 12 | (-) 850 | -0.003815 |
|
||
| 3 1 5 6 | 1 4 1 1 | 12 17 | (-) 941 | -0.003815 |
|
||
| 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | -0.004874 |
|
||
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1108 | 0.005069 |
|
||
| 8 5 1 1 | 1 6 2 2 | 2 12 | (-) 1109 | -0.006426 |
|
||
| 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | 0.006638 |
|
||
| 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | -0.006358 |
|
||
| 7 5 2 1 | 1 4 1 2 | 3 10 | (-) 1088 | 0.004266 |
|
||
| 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | -0.005514 |
|
||
| 7 5 2 1 | 1 6 1 2 | 3 12 | (-) 1110 | 0.005327 |
|
||
| 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | -0.005931 |
|
||
| 6 5 3 1 | 2 1 1 2 | 6 7 | (-) 1058 | 0.005327 |
|
||
| 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | -0.005185 |
|
||
| 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | -0.005931 |
|
||
| 3 5 6 1 | 1 5 1 1 | 8 5 | (-) 1038 | 0.004266 |
|
||
| 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | -0.005185 |
|
||
| 3 5 6 1 | 1 1 1 2 | 8 7 | (-) 1060 | 0.005069 |
|
||
| 3 5 6 1 | 2 1 1 2 | 9 7 | (-) 1061 | -0.006426 |
|
||
| 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | 0.006638 |
|
||
| 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | -0.006358 |
|
||
| 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | -0.004874 |
|
||
| 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | -0.005514 |
|
||
| 2 7 7 3 | 2 2 1 1 | 11 16 | (-) 1162 | -0.005607 |
|
||
| 8 1 1 5 | 1 1 1 1 | 1 17 | (-) 1163 | 0.007672 |
|
||
| 8 1 1 5 | 1 1 2 1 | 2 17 | (-) 1164 | -0.006357 |
|
||
| 8 1 1 5 | 1 2 1 1 | 1 18 | (-) 1174 | -0.015445 |
|
||
| 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | 0.013589 |
|
||
| 8 1 1 5 | 1 3 2 1 | 2 19 | (+) 1186 | 0.009704 |
|
||
| 8 1 1 5 | 1 3 2 1 | 2 19 | (-) 1186 | -0.010849 |
|
||
| 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | -0.012855 |
|
||
| 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | -0.004287 |
|
||
| 6 1 3 5 | 2 2 1 1 | 6 18 | (+) 1179 | 0.010524 |
|
||
| 6 1 3 5 | 2 2 1 1 | 6 18 | (-) 1179 | -0.012715 |
|
||
| 6 1 3 5 | 2 5 1 1 | 6 21 | (-) 1212 | -0.005607 |
|
||
| 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | -0.013495 |
|
||
| 4 1 5 5 | 1 5 1 1 | 7 21 | (-) 1213 | 0.007672 |
|
||
| 3 1 6 5 | 1 5 1 1 | 8 21 | (-) 1214 | -0.006357 |
|
||
| 2 1 7 5 | 1 2 1 1 | 10 18 | (-) 1183 | 0.016556 |
|
||
| 2 1 7 5 | 2 2 1 1 | 11 18 | (-) 1184 | -0.012515 |
|
||
| 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | -0.004287 |
|
||
| 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | -0.013495 |
|
||
| 8 2 1 6 | 1 2 1 1 | 1 23 | (+) 1229 | 0.010524 |
|
||
| 8 2 1 6 | 1 2 1 1 | 1 23 | (-) 1229 | -0.012715 |
|
||
| 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | 0.013589 |
|
||
| 6 2 3 6 | 2 2 1 1 | 6 23 | (-) 1234 | -0.010849 |
|
||
| 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | -0.012855 |
|
||
| 4 2 5 6 | 1 2 1 1 | 7 23 | (-) 1235 | 0.016556 |
|
||
| 3 2 6 6 | 2 1 1 1 | 9 22 | (-) 1226 | -0.015445 |
|
||
| 3 2 6 6 | 1 2 1 1 | 8 23 | (-) 1236 | -0.012515 |
|
||
| 3 3 6 7 | 1 2 1 1 | 8 25 | (+) 1258 | -0.009704 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9907
|
||
|
||
|
||
Printed all single excitations greater than 0.199110
|
||
|
||
|
||
Printed all double excitations greater than 0.003769
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1468
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 24
|
||
Start vector guessed from diagonal
|
||
... selected element no. 22
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9654682260 26.2717268404
|
||
2 1.0478563354 28.5136213403
|
||
3 1.4523892984 39.5215232216
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -196.390034926500277
|
||
@@ 5 2 -196.307646817074584
|
||
@@ 5 3 -195.903113854093078
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.2717 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8021 %
|
||
|
||
Double Excitation Contribution : 1.1979 %
|
||
|
||
||T1||/||T2|| : 9.0819
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | -0.702224 |
|
||
| 3 7 | 1 1 | 24 | | 0.702224 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 2 2 1 1 | 2 22 | 527 | -0.023622 |
|
||
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | 0.028003 |
|
||
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.028003 |
|
||
| 2 7 6 7 | 2 1 1 1 | 23 23 | 573 | 0.023622 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9944
|
||
|
||
Printed all single excitations greater than 0.198799
|
||
|
||
Printed all double excitations greater than 0.021889
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.5136 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6709 %
|
||
|
||
Double Excitation Contribution : 1.3291 %
|
||
|
||
||T1||/||T2|| : 8.6160
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | 0.697604 |
|
||
| 3 7 | 1 1 | 24 | | 0.697604 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.029031 |
|
||
| 1 6 5 6 | 1 1 1 1 | 17 21 | 517 | -0.023213 |
|
||
| 6 7 2 7 | 1 1 1 1 | 13 23 | 563 | -0.023213 |
|
||
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.029031 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9880
|
||
|
||
Printed all single excitations greater than 0.198666
|
||
|
||
Printed all double excitations greater than 0.023058
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.5215 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5262 %
|
||
|
||
Double Excitation Contribution : 2.4738 %
|
||
|
||
||T1||/||T2|| : 6.2788
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 7 | | 0.973924 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | 0.040341 |
|
||
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.040328 |
|
||
| 5 1 1 1 | 2 3 2 2 | 8 8 | 183 | 0.041191 |
|
||
| 7 1 3 1 | 1 2 1 2 | 15 7 | 165 | 0.050637 |
|
||
| 1 1 5 1 | 1 2 1 2 | 17 7 | 167 | 0.050637 |
|
||
| 3 1 7 1 | 2 1 1 2 | 25 6 | 150 | -0.039206 |
|
||
| 2 5 6 5 | 2 3 1 1 | 23 17 | 423 | 0.032741 |
|
||
| 1 6 5 6 | 2 2 1 1 | 18 22 | 543 | 0.031623 |
|
||
| 7 7 3 7 | 2 2 1 1 | 16 24 | 591 | 0.031623 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9814
|
||
|
||
Printed all single excitations greater than 0.197511
|
||
|
||
Printed all double excitations greater than 0.031457
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2911
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 24
|
||
Start vector guessed from diagonal
|
||
... selected element no. 22
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8868357597 24.1320285871
|
||
2 0.9323005097 25.3691873687
|
||
3 1.3942084929 37.9383429703
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -196.468667392854030
|
||
@@ 5 2 -196.423202642806615
|
||
@@ 5 3 -195.961294659565340
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.1320 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6532 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1123 % / 0.2345 %
|
||
|
||
||T1||/||T2|| : 16.9515
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | 0.700088 |
|
||
| 3 7 | 1 1 | 24 | | 0.700088 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | -0.013269 |
|
||
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | -0.013269 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9903
|
||
|
||
|
||
Printed all single excitations greater than 0.199653
|
||
|
||
|
||
Printed all double excitations greater than 0.011778
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.3692 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6065 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1212 % / 0.2723 %
|
||
|
||
||T1||/||T2|| : 15.9110
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | 0.704154 |
|
||
| 3 7 | 1 1 | 24 | | -0.704154 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | -0.013778 |
|
||
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | 0.013778 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9960
|
||
|
||
|
||
Printed all single excitations greater than 0.199606
|
||
|
||
|
||
Printed all double excitations greater than 0.012545
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.9383 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2530 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2743 % / 0.4726 %
|
||
|
||
||T1||/||T2|| : 11.5272
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 17 | | -0.211225 |
|
||
| 5 1 | 1 2 | 7 | | 0.964023 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 1 | 1 2 1 2 | 15 7 | (+) 165 | 0.023256 |
|
||
| 7 1 3 1 | 1 2 1 2 | 15 7 | (-) 165 | -0.024320 |
|
||
| 1 1 5 1 | 1 2 1 2 | 17 7 | (+) 167 | 0.023256 |
|
||
| 1 1 5 1 | 1 2 1 2 | 17 7 | (-) 167 | -0.024320 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9880
|
||
|
||
|
||
Printed all single excitations greater than 0.199252
|
||
|
||
|
||
Printed all double excitations greater than 0.017285
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1368
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no. 5
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9485576709 25.8115672274
|
||
2 1.2802379408 34.8370464871
|
||
3 1.6682816489 45.3962529179
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -196.406945481636342
|
||
@@ 6 2 -196.075265211714509
|
||
@@ 6 3 -195.687221503636124
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.8116 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3918 %
|
||
|
||
Double Excitation Contribution : 1.6082 %
|
||
|
||
||T1||/||T2|| : 7.8220
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 14 | | 0.987052 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 5 | 2 4 1 1 | 2 18 | 800 | -0.025474 |
|
||
| 6 5 1 5 | 2 4 2 1 | 4 18 | 802 | 0.026200 |
|
||
| 5 5 2 5 | 6 4 1 1 | 10 18 | 808 | 0.048100 |
|
||
| 2 5 5 5 | 1 4 1 1 | 12 18 | 810 | 0.039740 |
|
||
| 4 5 7 5 | 1 3 1 1 | 19 17 | 798 | -0.028478 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9901
|
||
|
||
Printed all single excitations greater than 0.198385
|
||
|
||
Printed all double excitations greater than 0.025363
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.8370 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4767 %
|
||
|
||
Double Excitation Contribution : 1.5233 %
|
||
|
||
||T1||/||T2|| : 8.0404
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 15 | | 0.984759 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 6 5 | 2 5 1 1 | 15 19 | 832 | 0.033047 |
|
||
| 1 5 6 5 | 4 5 1 1 | 17 19 | 834 | 0.026664 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9857
|
||
|
||
Printed all single excitations greater than 0.198471
|
||
|
||
Printed all double excitations greater than 0.024684
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 45.3963 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1666 %
|
||
|
||
Double Excitation Contribution : 3.8334 %
|
||
|
||
||T1||/||T2|| : 5.0086
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 5 | | 0.975045 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 4 3 3 | 2 1 1 1 | 16 10 | 241 | 0.042590 |
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.053665 |
|
||
| 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.044040 |
|
||
| 6 1 1 1 | 1 2 2 2 | 3 7 | 592 | 0.069067 |
|
||
| 5 1 2 1 | 3 1 1 2 | 7 6 | 577 | -0.041420 |
|
||
| 5 1 2 1 | 1 2 1 2 | 5 7 | 594 | 0.060539 |
|
||
| 2 1 5 1 | 1 1 1 2 | 12 6 | 582 | -0.041383 |
|
||
| 1 1 6 1 | 3 1 1 2 | 16 6 | 586 | 0.051227 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9858
|
||
|
||
Printed all single excitations greater than 0.196129
|
||
|
||
Printed all double excitations greater than 0.039158
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2717
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no. 5
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9387123674 25.5436628914
|
||
2 1.2267298204 33.3810164656
|
||
3 1.6490098382 44.8718402739
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -196.416790785129251
|
||
@@ 6 2 -196.128773332076918
|
||
@@ 6 3 -195.706493314284984
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.5437 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5169 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1373 % / 0.3458 %
|
||
|
||
||T1||/||T2|| : 14.3529
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 14 | | 0.993576 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 5 | 6 4 1 1 | 10 18 | (-) 808 | -0.022079 |
|
||
| 2 5 5 5 | 1 4 1 1 | 12 18 | (+) 810 | 0.017321 |
|
||
| 2 5 5 5 | 1 4 1 1 | 12 18 | (-) 810 | -0.019928 |
|
||
| 4 5 7 5 | 1 3 1 1 | 19 17 | (-) 798 | 0.014223 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9943
|
||
|
||
|
||
Printed all single excitations greater than 0.199516
|
||
|
||
|
||
Printed all double excitations greater than 0.013901
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.3810 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5147 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1596 % / 0.3256 %
|
||
|
||
||T1||/||T2|| : 14.3202
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 15 | | 0.980526 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 6 5 | 2 5 1 1 | 15 19 | (-) 832 | -0.015717 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9807
|
||
|
||
|
||
Printed all single excitations greater than 0.199514
|
||
|
||
|
||
Printed all double excitations greater than 0.013932
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 44.8718 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7007 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4037 % / 0.8956 %
|
||
|
||
||T1||/||T2|| : 8.7158
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 5 | | 0.975982 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.024721 |
|
||
| 6 1 1 1 | 1 2 2 2 | 3 7 | (-) 592 | -0.033306 |
|
||
| 5 1 2 1 | 1 2 1 2 | 5 7 | (+) 594 | 0.028416 |
|
||
| 5 1 2 1 | 1 2 1 2 | 5 7 | (-) 594 | -0.029754 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9777
|
||
|
||
|
||
Printed all single excitations greater than 0.198696
|
||
|
||
|
||
Printed all double excitations greater than 0.022797
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1368
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9485576709 25.8115672274
|
||
2 1.2802379408 34.8370464871
|
||
3 1.6682816489 45.3962529179
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -196.406945481636342
|
||
@@ 7 2 -196.075265211714509
|
||
@@ 7 3 -195.687221503636096
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.8116 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3918 %
|
||
|
||
Double Excitation Contribution : 1.6082 %
|
||
|
||
||T1||/||T2|| : 7.8220
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 15 | | 0.987052 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 5 | 1 5 1 1 | 5 19 | 1031 | -0.025474 |
|
||
| 5 5 3 5 | 2 5 1 1 | 7 19 | 1033 | -0.028478 |
|
||
| 5 5 3 5 | 4 5 1 1 | 9 19 | 1035 | 0.026200 |
|
||
| 1 5 7 5 | 1 5 1 1 | 15 19 | 1041 | 0.039740 |
|
||
| 1 5 7 5 | 3 5 1 1 | 17 19 | 1043 | 0.048100 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9901
|
||
|
||
Printed all single excitations greater than 0.198385
|
||
|
||
Printed all double excitations greater than 0.025363
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.8370 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4767 %
|
||
|
||
Double Excitation Contribution : 1.5233 %
|
||
|
||
||T1||/||T2|| : 8.0404
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 16 | | 0.984759 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 6 | 1 1 1 1 | 1 21 | 1065 | 0.026664 |
|
||
| 7 6 1 6 | 1 1 2 1 | 3 21 | 1067 | 0.033047 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9857
|
||
|
||
Printed all single excitations greater than 0.198471
|
||
|
||
Printed all double excitations greater than 0.024684
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 45.3963 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1666 %
|
||
|
||
Double Excitation Contribution : 3.8334 %
|
||
|
||
||T1||/||T2|| : 5.0086
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 6 | | 0.975045 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 7 1 5 | 5 2 1 1 | 5 12 | 280 | 0.042590 |
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.053665 |
|
||
| 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.044040 |
|
||
| 7 1 1 1 | 2 3 1 2 | 2 8 | 819 | 0.051227 |
|
||
| 5 1 3 1 | 3 3 1 2 | 8 8 | 825 | 0.060539 |
|
||
| 5 1 3 1 | 5 3 1 2 | 10 8 | 827 | 0.069067 |
|
||
| 3 1 5 1 | 1 2 1 2 | 12 7 | 810 | -0.041420 |
|
||
| 1 1 7 1 | 5 2 1 2 | 19 7 | 817 | -0.041383 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9858
|
||
|
||
Printed all single excitations greater than 0.196129
|
||
|
||
Printed all double excitations greater than 0.039158
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2717
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9387123674 25.5436628914
|
||
2 1.2267298204 33.3810164656
|
||
3 1.6490098382 44.8718402739
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -196.416790785129251
|
||
@@ 7 2 -196.128773332076889
|
||
@@ 7 3 -195.706493314284955
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.5437 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5169 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1373 % / 0.3458 %
|
||
|
||
||T1||/||T2|| : 14.3529
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 15 | | 0.993576 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 1 6 | 1 2 1 1 | 1 9 | (+) 628 | -0.017321 |
|
||
| 5 5 3 5 | 2 5 1 1 | 7 19 | (-) 1033 | 0.014223 |
|
||
| 1 5 7 5 | 1 5 1 1 | 15 19 | (-) 1041 | -0.019928 |
|
||
| 1 5 7 5 | 3 5 1 1 | 17 19 | (-) 1043 | -0.022079 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9943
|
||
|
||
|
||
Printed all single excitations greater than 0.199516
|
||
|
||
|
||
Printed all double excitations greater than 0.013901
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.3810 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5147 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1596 % / 0.3256 %
|
||
|
||
||T1||/||T2|| : 14.3202
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 16 | | 0.980526 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 6 | 1 1 2 1 | 3 21 | (-) 1067 | -0.015717 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9807
|
||
|
||
|
||
Printed all single excitations greater than 0.199514
|
||
|
||
|
||
Printed all double excitations greater than 0.013932
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 44.8718 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7007 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4037 % / 0.8956 %
|
||
|
||
||T1||/||T2|| : 8.7158
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 6 | | 0.975982 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.024721 |
|
||
| 5 1 3 1 | 3 3 1 2 | 8 8 | (+) 825 | 0.028416 |
|
||
| 5 1 3 1 | 3 3 1 2 | 8 8 | (-) 825 | -0.029754 |
|
||
| 5 1 3 1 | 5 3 1 2 | 10 8 | (-) 827 | -0.033306 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9777
|
||
|
||
|
||
Printed all single excitations greater than 0.198696
|
||
|
||
|
||
Printed all double excitations greater than 0.022797
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1272
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
Start vector guessed from diagonal
|
||
... selected element no. 10
|
||
Start vector guessed from diagonal
|
||
... selected element no.547
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9654681826 26.2717256603
|
||
2 0.9661334251 26.2898278279
|
||
3 2.2328387039 60.7586318510
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -196.390034969868680
|
||
@@ 8 2 -196.389369727429198
|
||
@@ 8 3 -195.122664448596453
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.2717 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8021 %
|
||
|
||
Double Excitation Contribution : 1.1979 %
|
||
|
||
||T1||/||T2|| : 9.0819
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.702227 |
|
||
| 3 6 | 1 1 | 8 | | 0.702221 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | 0.022739 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | 0.022739 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9936
|
||
|
||
Printed all single excitations greater than 0.198799
|
||
|
||
Printed all double excitations greater than 0.021889
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.2898 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8177 %
|
||
|
||
Double Excitation Contribution : 1.1823 %
|
||
|
||
||T1||/||T2|| : 9.1422
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.702167 |
|
||
| 3 6 | 1 1 | 8 | | -0.702022 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | -0.022610 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | 0.022615 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9934
|
||
|
||
Printed all single excitations greater than 0.198814
|
||
|
||
Printed all double excitations greater than 0.021747
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 60.7586 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4206 %
|
||
|
||
Double Excitation Contribution : 2.5794 %
|
||
|
||
||T1||/||T2|| : 6.1456
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 5 | | -0.697300 |
|
||
| 7 2 | 1 1 | 3 | | 0.697250 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 7 | 2 1 1 1 | 14 10 | 239 | -0.035850 |
|
||
| 6 6 2 7 | 1 2 1 1 | 13 11 | 263 | 0.035855 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9874
|
||
|
||
Printed all single excitations greater than 0.197404
|
||
|
||
Printed all double excitations greater than 0.032121
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2533
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
Start vector guessed from diagonal
|
||
... selected element no. 10
|
||
Start vector guessed from diagonal
|
||
... selected element no.547
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9323004945 25.3691869561
|
||
2 0.9680938584 26.3431739335
|
||
3 2.2045244619 59.9881621340
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -196.423202657968460
|
||
@@ 8 2 -196.387409294061143
|
||
@@ 8 3 -195.150978690574220
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.3692 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6065 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1212 % / 0.2723 %
|
||
|
||
||T1||/||T2|| : 15.9110
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.704154 |
|
||
| 3 6 | 1 1 | 8 | | 0.704154 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.003187 |
|
||
| 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | 0.003187 |
|
||
| 5 4 1 1 | 2 1 1 2 | 2 2 | (-) 27 | 0.004212 |
|
||
| 5 4 1 1 | 5 1 1 2 | 5 2 | (-) 30 | 0.002522 |
|
||
| 5 4 1 1 | 1 1 2 2 | 7 2 | (-) 32 | 0.002522 |
|
||
| 6 4 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.004797 |
|
||
| 7 4 3 1 | 2 1 1 1 | 16 1 | (-) 16 | -0.004797 |
|
||
| 1 4 5 1 | 3 1 1 1 | 19 1 | (+) 19 | -0.002926 |
|
||
| 1 4 5 1 | 3 1 1 1 | 19 1 | (-) 19 | -0.003257 |
|
||
| 1 4 5 1 | 5 1 1 1 | 21 1 | (+) 21 | -0.002926 |
|
||
| 1 4 5 1 | 5 1 1 1 | 21 1 | (-) 21 | -0.003257 |
|
||
| 3 4 7 1 | 2 1 1 1 | 25 1 | (-) 25 | 0.004212 |
|
||
| 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | 0.007216 |
|
||
| 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | 0.007216 |
|
||
| 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | 0.004962 |
|
||
| 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | 0.004824 |
|
||
| 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | 0.004962 |
|
||
| 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | 0.004824 |
|
||
| 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | 0.007952 |
|
||
| 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | 0.006384 |
|
||
| 7 2 3 3 | 1 2 1 1 | 15 6 | (+) 140 | 0.004160 |
|
||
| 7 2 3 3 | 1 2 1 1 | 15 6 | (-) 140 | 0.003889 |
|
||
| 1 2 5 3 | 1 2 1 1 | 17 6 | (-) 142 | 0.004585 |
|
||
| 5 8 1 5 | 1 1 2 1 | 7 7 | (+) 157 | 0.005361 |
|
||
| 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | 0.006384 |
|
||
| 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | 0.007952 |
|
||
| 5 8 1 5 | 6 1 2 1 | 12 7 | (-) 162 | 0.004585 |
|
||
| 6 8 2 5 | 2 1 1 1 | 14 7 | (-) 164 | 0.003889 |
|
||
| 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | 0.006457 |
|
||
| 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | 0.006457 |
|
||
| 1 7 5 6 | 4 1 1 1 | 20 8 | (+) 195 | 0.003652 |
|
||
| 1 7 5 6 | 4 1 1 1 | 20 8 | (-) 195 | 0.003477 |
|
||
| 2 7 6 6 | 1 1 1 1 | 22 8 | (+) 197 | 0.003652 |
|
||
| 2 7 6 6 | 1 1 1 1 | 22 8 | (-) 197 | 0.003477 |
|
||
| 5 6 1 7 | 3 1 2 1 | 9 10 | (-) 234 | -0.005389 |
|
||
| 5 6 1 7 | 5 1 2 1 | 11 10 | (-) 236 | -0.004294 |
|
||
| 5 6 1 7 | 2 2 1 1 | 2 11 | (+) 252 | 0.004742 |
|
||
| 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | 0.005045 |
|
||
| 5 6 1 7 | 6 2 1 1 | 6 11 | (-) 256 | -0.004294 |
|
||
| 5 6 1 7 | 2 2 2 1 | 8 11 | (-) 258 | -0.005389 |
|
||
| 5 6 1 7 | 5 2 2 1 | 11 11 | (-) 261 | -0.003701 |
|
||
| 6 6 2 7 | 2 1 1 1 | 14 10 | (-) 239 | -0.003690 |
|
||
| 6 6 2 7 | 1 2 1 1 | 13 11 | (-) 263 | -0.003690 |
|
||
| 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | -0.010529 |
|
||
| 7 6 3 7 | 2 1 1 1 | 16 10 | (-) 241 | -0.003701 |
|
||
| 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | 0.007283 |
|
||
| 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | 0.005881 |
|
||
| 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | 0.006071 |
|
||
| 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | 0.005601 |
|
||
| 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | 0.007283 |
|
||
| 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | 0.005881 |
|
||
| 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | 0.006071 |
|
||
| 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | 0.005045 |
|
||
| 3 6 7 7 | 2 1 1 1 | 25 10 | (-) 250 | 0.004271 |
|
||
| 3 6 7 7 | 1 2 1 1 | 24 11 | (-) 274 | 0.004271 |
|
||
| 6 1 1 3 | 1 1 1 1 | 1 6 | (+) 371 | 0.003352 |
|
||
| 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | -0.007820 |
|
||
| 6 1 1 3 | 1 2 1 1 | 1 7 | (+) 390 | -0.002867 |
|
||
| 6 7 1 5 | 2 2 2 1 | 4 12 | (-) 488 | -0.004665 |
|
||
| 5 7 2 5 | 1 2 1 1 | 5 12 | (-) 489 | -0.004463 |
|
||
| 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | -0.005807 |
|
||
| 5 7 2 5 | 4 2 1 1 | 8 12 | (+) 492 | -0.003031 |
|
||
| 5 7 2 5 | 4 2 1 1 | 8 12 | (-) 492 | 0.004405 |
|
||
| 2 7 5 5 | 2 2 1 1 | 13 12 | (+) 497 | 0.003062 |
|
||
| 2 7 5 5 | 2 2 1 1 | 13 12 | (-) 497 | -0.004758 |
|
||
| 1 7 6 5 | 1 2 1 1 | 14 12 | (-) 498 | -0.003666 |
|
||
| 1 7 6 5 | 2 2 1 1 | 15 12 | (+) 499 | -0.005460 |
|
||
| 1 7 6 5 | 2 2 1 1 | 15 12 | (-) 499 | 0.003674 |
|
||
| 1 7 6 5 | 4 2 1 1 | 17 12 | (-) 501 | -0.003915 |
|
||
| 6 8 1 6 | 1 1 2 1 | 3 13 | (-) 506 | 0.003287 |
|
||
| 6 5 1 7 | 2 2 2 1 | 4 15 | (-) 545 | -0.002682 |
|
||
| 6 5 1 7 | 1 6 1 1 | 1 19 | (-) 618 | 0.002578 |
|
||
| 6 5 1 7 | 1 6 2 1 | 3 19 | (-) 620 | 0.002929 |
|
||
| 5 5 2 7 | 1 2 1 1 | 5 15 | (-) 546 | -0.003492 |
|
||
| 5 5 2 7 | 2 2 1 1 | 6 15 | (-) 547 | 0.002997 |
|
||
| 5 5 2 7 | 4 2 1 1 | 8 15 | (-) 549 | 0.003568 |
|
||
| 5 5 2 7 | 3 3 1 1 | 7 16 | (+) 567 | 0.002977 |
|
||
| 5 5 2 7 | 3 6 1 1 | 7 19 | (+) 624 | -0.002840 |
|
||
| 2 5 5 7 | 2 2 1 1 | 13 15 | (-) 554 | -0.002569 |
|
||
| 1 5 6 7 | 2 2 1 1 | 15 15 | (-) 556 | 0.003004 |
|
||
| 1 5 6 7 | 4 2 1 1 | 17 15 | (+) 558 | 0.005131 |
|
||
| 1 5 6 7 | 4 2 1 1 | 17 15 | (-) 558 | -0.003625 |
|
||
| 1 5 6 7 | 3 3 1 1 | 16 16 | (-) 576 | 0.002557 |
|
||
| 7 1 1 2 | 1 3 1 1 | 1 7 | (+) 751 | 0.003352 |
|
||
| 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | -0.007820 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 8 | (+) 770 | -0.002867 |
|
||
| 7 6 1 5 | 2 2 2 1 | 4 12 | (-) 849 | -0.004665 |
|
||
| 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | -0.005807 |
|
||
| 5 6 3 5 | 2 2 1 1 | 7 12 | (+) 852 | 0.003031 |
|
||
| 5 6 3 5 | 2 2 1 1 | 7 12 | (-) 852 | -0.004405 |
|
||
| 5 6 3 5 | 5 2 1 1 | 10 12 | (-) 855 | -0.004463 |
|
||
| 3 6 5 5 | 2 2 1 1 | 13 12 | (-) 858 | -0.003666 |
|
||
| 4 6 6 5 | 1 2 1 1 | 14 12 | (+) 859 | -0.005460 |
|
||
| 4 6 6 5 | 1 2 1 1 | 14 12 | (-) 859 | 0.003674 |
|
||
| 1 6 7 5 | 2 2 1 1 | 16 12 | (-) 861 | 0.003915 |
|
||
| 1 6 7 5 | 5 2 1 1 | 19 12 | (+) 864 | 0.003062 |
|
||
| 1 6 7 5 | 5 2 1 1 | 19 12 | (-) 864 | -0.004758 |
|
||
| 7 5 1 6 | 1 1 2 1 | 3 13 | (-) 867 | 0.003287 |
|
||
| 7 5 1 6 | 1 2 1 1 | 1 14 | (-) 884 | 0.002578 |
|
||
| 7 5 1 6 | 1 2 2 1 | 3 14 | (-) 886 | 0.002929 |
|
||
| 7 5 1 6 | 2 4 2 1 | 4 16 | (-) 925 | -0.002682 |
|
||
| 8 5 2 6 | 1 4 1 1 | 5 16 | (-) 926 | 0.002997 |
|
||
| 5 5 3 6 | 1 2 1 1 | 6 14 | (+) 889 | -0.002840 |
|
||
| 5 5 3 6 | 2 4 1 1 | 7 16 | (-) 928 | -0.003568 |
|
||
| 5 5 3 6 | 5 4 1 1 | 10 16 | (-) 931 | -0.003492 |
|
||
| 5 5 3 6 | 1 5 1 1 | 6 17 | (+) 946 | -0.002977 |
|
||
| 4 5 6 6 | 1 4 1 1 | 14 16 | (-) 935 | 0.003004 |
|
||
| 1 5 7 6 | 2 4 1 1 | 16 16 | (-) 937 | 0.003625 |
|
||
| 1 5 7 6 | 5 4 1 1 | 19 16 | (-) 940 | -0.002569 |
|
||
| 1 5 7 6 | 1 5 1 1 | 15 17 | (-) 955 | -0.002557 |
|
||
| 3 1 6 1 | 1 5 1 2 | 8 10 | (+) 1104 | -0.005361 |
|
||
| 3 2 6 2 | 2 1 1 1 | 9 11 | (+) 1116 | -0.004160 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 1152 | -0.003067 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | -0.011085 |
|
||
| 7 5 2 5 | 1 1 1 1 | 3 15 | (+) 1154 | -0.003067 |
|
||
| 7 5 2 5 | 1 3 1 1 | 3 17 | (-) 1176 | 0.006342 |
|
||
| 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | -0.005601 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | 0.010529 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | -0.009083 |
|
||
| 6 5 3 5 | 2 2 1 1 | 6 16 | (-) 1168 | -0.002590 |
|
||
| 6 5 3 5 | 1 3 1 1 | 5 17 | (-) 1178 | 0.005974 |
|
||
| 6 5 3 5 | 2 6 1 1 | 6 20 | (+) 1212 | -0.004742 |
|
||
| 4 5 5 5 | 1 3 1 1 | 7 17 | (-) 1180 | -0.004791 |
|
||
| 3 5 6 5 | 2 2 1 1 | 9 16 | (+) 1171 | -0.002890 |
|
||
| 3 5 6 5 | 1 3 1 1 | 8 17 | (-) 1181 | -0.003242 |
|
||
| 2 5 7 5 | 1 2 1 1 | 10 16 | (+) 1172 | 0.002611 |
|
||
| 2 5 7 5 | 1 2 1 1 | 10 16 | (-) 1172 | -0.006599 |
|
||
| 2 5 7 5 | 1 3 1 1 | 10 17 | (-) 1183 | 0.002890 |
|
||
| 2 5 7 5 | 1 6 1 1 | 10 20 | (-) 1216 | 0.002590 |
|
||
| 8 6 1 6 | 1 1 2 1 | 2 21 | (+) 1219 | -0.002890 |
|
||
| 8 6 1 6 | 1 2 1 1 | 1 22 | (-) 1229 | -0.003242 |
|
||
| 7 6 2 6 | 1 1 1 1 | 3 21 | (+) 1220 | 0.002611 |
|
||
| 7 6 2 6 | 1 1 1 1 | 3 21 | (-) 1220 | -0.006599 |
|
||
| 7 6 2 6 | 1 2 1 1 | 3 22 | (-) 1231 | -0.002890 |
|
||
| 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | -0.009083 |
|
||
| 4 6 5 6 | 1 1 1 1 | 7 21 | (-) 1224 | 0.005974 |
|
||
| 3 6 6 6 | 2 1 1 1 | 9 21 | (-) 1226 | 0.006342 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | -0.011085 |
|
||
| 2 6 7 6 | 2 1 1 1 | 11 21 | (-) 1228 | -0.004791 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9975
|
||
|
||
|
||
Printed all single excitations greater than 0.199606
|
||
|
||
|
||
Printed all double excitations greater than 0.002509
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.3432 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5766 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1319 % / 0.2915 %
|
||
|
||
||T1||/||T2|| : 15.3357
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.704794 |
|
||
| 3 6 | 1 1 | 8 | | -0.704794 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.003249 |
|
||
| 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | 0.003249 |
|
||
| 5 4 1 1 | 2 1 1 2 | 2 2 | (-) 27 | 0.004285 |
|
||
| 5 4 1 1 | 5 1 1 2 | 5 2 | (-) 30 | -0.002628 |
|
||
| 5 4 1 1 | 1 1 2 2 | 7 2 | (-) 32 | 0.002628 |
|
||
| 6 4 2 1 | 2 1 1 1 | 14 1 | (-) 14 | 0.004891 |
|
||
| 7 4 3 1 | 2 1 1 1 | 16 1 | (-) 16 | -0.004891 |
|
||
| 1 4 5 1 | 3 1 1 1 | 19 1 | (+) 19 | 0.002983 |
|
||
| 1 4 5 1 | 3 1 1 1 | 19 1 | (-) 19 | 0.003383 |
|
||
| 1 4 5 1 | 5 1 1 1 | 21 1 | (+) 21 | -0.002983 |
|
||
| 1 4 5 1 | 5 1 1 1 | 21 1 | (-) 21 | -0.003383 |
|
||
| 3 4 7 1 | 2 1 1 1 | 25 1 | (-) 25 | -0.004285 |
|
||
| 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | -0.007367 |
|
||
| 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | 0.007367 |
|
||
| 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | -0.005181 |
|
||
| 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | -0.005028 |
|
||
| 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | 0.005181 |
|
||
| 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | 0.005028 |
|
||
| 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | -0.008162 |
|
||
| 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | 0.006527 |
|
||
| 7 2 3 3 | 1 2 1 1 | 15 6 | (+) 140 | -0.004211 |
|
||
| 7 2 3 3 | 1 2 1 1 | 15 6 | (-) 140 | -0.004002 |
|
||
| 1 2 5 3 | 1 2 1 1 | 17 6 | (-) 142 | 0.004773 |
|
||
| 5 8 1 5 | 1 1 2 1 | 7 7 | (+) 157 | -0.005557 |
|
||
| 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | -0.006527 |
|
||
| 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | 0.008162 |
|
||
| 5 8 1 5 | 6 1 2 1 | 12 7 | (-) 162 | -0.004773 |
|
||
| 6 8 2 5 | 2 1 1 1 | 14 7 | (-) 164 | 0.004002 |
|
||
| 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | -0.006580 |
|
||
| 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | 0.006580 |
|
||
| 1 7 5 6 | 4 1 1 1 | 20 8 | (+) 195 | -0.003808 |
|
||
| 1 7 5 6 | 4 1 1 1 | 20 8 | (-) 195 | -0.003659 |
|
||
| 2 7 6 6 | 1 1 1 1 | 22 8 | (+) 197 | 0.003808 |
|
||
| 2 7 6 6 | 1 1 1 1 | 22 8 | (-) 197 | 0.003659 |
|
||
| 5 6 1 7 | 1 1 2 1 | 7 10 | (-) 232 | -0.002606 |
|
||
| 5 6 1 7 | 3 1 2 1 | 9 10 | (-) 234 | 0.006569 |
|
||
| 5 6 1 7 | 5 1 2 1 | 11 10 | (-) 236 | -0.005088 |
|
||
| 5 6 1 7 | 2 2 1 1 | 2 11 | (+) 252 | 0.005435 |
|
||
| 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | 0.005379 |
|
||
| 5 6 1 7 | 4 2 1 1 | 4 11 | (-) 254 | 0.002606 |
|
||
| 5 6 1 7 | 6 2 1 1 | 6 11 | (-) 256 | 0.005088 |
|
||
| 5 6 1 7 | 2 2 2 1 | 8 11 | (-) 258 | -0.006569 |
|
||
| 5 6 1 7 | 4 2 2 1 | 10 11 | (-) 260 | 0.002909 |
|
||
| 5 6 1 7 | 5 2 2 1 | 11 11 | (-) 261 | 0.003666 |
|
||
| 6 6 2 7 | 1 1 1 1 | 13 10 | (-) 238 | -0.002909 |
|
||
| 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | -0.010943 |
|
||
| 7 6 3 7 | 2 1 1 1 | 16 10 | (-) 241 | -0.003666 |
|
||
| 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | -0.007420 |
|
||
| 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | -0.006227 |
|
||
| 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | -0.006358 |
|
||
| 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | 0.005722 |
|
||
| 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | 0.007420 |
|
||
| 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | 0.006227 |
|
||
| 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | 0.006358 |
|
||
| 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | -0.005379 |
|
||
| 3 6 7 7 | 2 1 1 1 | 25 10 | (-) 250 | -0.004465 |
|
||
| 3 6 7 7 | 1 2 1 1 | 24 11 | (-) 274 | 0.004465 |
|
||
| 6 1 1 3 | 1 1 1 1 | 1 6 | (+) 371 | -0.003419 |
|
||
| 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | 0.007981 |
|
||
| 6 1 1 3 | 1 2 1 1 | 1 7 | (+) 390 | 0.002914 |
|
||
| 6 7 1 5 | 2 2 2 1 | 4 12 | (-) 488 | -0.004699 |
|
||
| 5 7 2 5 | 1 2 1 1 | 5 12 | (-) 489 | -0.004446 |
|
||
| 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | -0.005930 |
|
||
| 5 7 2 5 | 4 2 1 1 | 8 12 | (+) 492 | -0.003058 |
|
||
| 5 7 2 5 | 4 2 1 1 | 8 12 | (-) 492 | 0.004446 |
|
||
| 2 7 5 5 | 2 2 1 1 | 13 12 | (-) 497 | -0.003943 |
|
||
| 1 7 6 5 | 1 2 1 1 | 14 12 | (-) 498 | -0.003723 |
|
||
| 1 7 6 5 | 2 2 1 1 | 15 12 | (+) 499 | -0.005517 |
|
||
| 1 7 6 5 | 2 2 1 1 | 15 12 | (-) 499 | 0.003713 |
|
||
| 1 7 6 5 | 4 2 1 1 | 17 12 | (-) 501 | -0.003943 |
|
||
| 6 8 1 6 | 1 1 2 1 | 3 13 | (-) 506 | -0.003308 |
|
||
| 6 5 1 7 | 2 2 2 1 | 4 15 | (-) 545 | 0.002699 |
|
||
| 5 5 2 7 | 1 2 1 1 | 5 15 | (-) 546 | 0.003523 |
|
||
| 5 5 2 7 | 2 2 1 1 | 6 15 | (-) 547 | -0.003007 |
|
||
| 5 5 2 7 | 4 2 1 1 | 8 15 | (-) 549 | -0.003523 |
|
||
| 5 5 2 7 | 3 3 1 1 | 7 16 | (+) 567 | -0.002881 |
|
||
| 5 5 2 7 | 3 6 1 1 | 7 19 | (+) 624 | -0.002881 |
|
||
| 1 5 6 7 | 1 1 1 1 | 14 14 | (-) 536 | 0.002729 |
|
||
| 1 5 6 7 | 2 1 1 1 | 15 14 | (+) 537 | 0.004077 |
|
||
| 1 5 6 7 | 1 2 1 1 | 14 15 | (+) 555 | -0.003644 |
|
||
| 1 5 6 7 | 2 2 1 1 | 15 15 | (+) 556 | 0.006074 |
|
||
| 1 5 6 7 | 2 2 1 1 | 15 15 | (-) 556 | -0.004581 |
|
||
| 7 1 1 2 | 1 3 1 1 | 1 7 | (+) 751 | 0.003419 |
|
||
| 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | -0.007981 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 8 | (+) 770 | -0.002914 |
|
||
| 7 6 1 5 | 1 2 2 1 | 3 12 | (+) 848 | -0.003002 |
|
||
| 7 6 1 5 | 2 2 2 1 | 4 12 | (-) 849 | 0.004699 |
|
||
| 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | 0.005930 |
|
||
| 5 6 3 5 | 2 2 1 1 | 7 12 | (+) 852 | -0.003058 |
|
||
| 5 6 3 5 | 2 2 1 1 | 7 12 | (-) 852 | 0.004446 |
|
||
| 5 6 3 5 | 5 2 1 1 | 10 12 | (-) 855 | 0.004446 |
|
||
| 3 6 5 5 | 2 2 1 1 | 13 12 | (-) 858 | 0.003723 |
|
||
| 4 6 6 5 | 1 2 1 1 | 14 12 | (+) 859 | 0.005517 |
|
||
| 4 6 6 5 | 1 2 1 1 | 14 12 | (-) 859 | -0.003713 |
|
||
| 1 6 7 5 | 2 2 1 1 | 16 12 | (-) 861 | -0.003943 |
|
||
| 1 6 7 5 | 5 2 1 1 | 19 12 | (-) 864 | 0.003943 |
|
||
| 7 5 1 6 | 1 1 2 1 | 3 13 | (-) 867 | 0.003308 |
|
||
| 7 5 1 6 | 2 4 2 1 | 4 16 | (-) 925 | -0.002699 |
|
||
| 8 5 2 6 | 1 4 1 1 | 5 16 | (-) 926 | 0.003007 |
|
||
| 5 5 3 6 | 1 2 1 1 | 6 14 | (+) 889 | 0.002881 |
|
||
| 5 5 3 6 | 2 4 1 1 | 7 16 | (-) 928 | -0.003523 |
|
||
| 5 5 3 6 | 5 4 1 1 | 10 16 | (-) 931 | -0.003523 |
|
||
| 5 5 3 6 | 1 5 1 1 | 6 17 | (+) 946 | -0.002881 |
|
||
| 3 5 5 6 | 2 3 1 1 | 13 15 | (-) 915 | -0.002729 |
|
||
| 4 5 6 6 | 1 4 1 1 | 14 16 | (-) 935 | 0.004581 |
|
||
| 3 1 6 1 | 1 5 1 2 | 8 10 | (+) 1104 | -0.005557 |
|
||
| 3 2 6 2 | 2 1 1 1 | 9 11 | (+) 1116 | -0.004211 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 1152 | -0.003058 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.011344 |
|
||
| 7 5 2 5 | 1 1 1 1 | 3 15 | (+) 1154 | 0.003058 |
|
||
| 7 5 2 5 | 1 3 1 1 | 3 17 | (-) 1176 | -0.007531 |
|
||
| 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | 0.005722 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | -0.010943 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | 0.009325 |
|
||
| 6 5 3 5 | 2 2 1 1 | 6 16 | (-) 1168 | 0.002606 |
|
||
| 6 5 3 5 | 1 3 1 1 | 5 17 | (-) 1178 | -0.006050 |
|
||
| 6 5 3 5 | 2 6 1 1 | 6 20 | (+) 1212 | 0.005435 |
|
||
| 4 5 5 5 | 1 3 1 1 | 7 17 | (-) 1180 | 0.004859 |
|
||
| 3 5 6 5 | 2 2 1 1 | 9 16 | (+) 1171 | 0.002929 |
|
||
| 3 5 6 5 | 1 3 1 1 | 8 17 | (-) 1181 | 0.003276 |
|
||
| 2 5 7 5 | 1 2 1 1 | 10 16 | (+) 1172 | -0.002644 |
|
||
| 2 5 7 5 | 1 2 1 1 | 10 16 | (-) 1172 | 0.006681 |
|
||
| 2 5 7 5 | 1 3 1 1 | 10 17 | (-) 1183 | -0.002909 |
|
||
| 2 5 7 5 | 1 6 1 1 | 10 20 | (-) 1216 | 0.002606 |
|
||
| 8 6 1 6 | 1 1 2 1 | 2 21 | (+) 1219 | -0.002929 |
|
||
| 8 6 1 6 | 1 2 1 1 | 1 22 | (-) 1229 | -0.003276 |
|
||
| 7 6 2 6 | 1 1 1 1 | 3 21 | (+) 1220 | 0.002644 |
|
||
| 7 6 2 6 | 1 1 1 1 | 3 21 | (-) 1220 | -0.006681 |
|
||
| 7 6 2 6 | 1 2 1 1 | 3 22 | (-) 1231 | -0.002909 |
|
||
| 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | -0.009325 |
|
||
| 4 6 5 6 | 1 1 1 1 | 7 21 | (-) 1224 | 0.006050 |
|
||
| 3 6 6 6 | 2 1 1 1 | 9 21 | (-) 1226 | 0.007531 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | -0.011344 |
|
||
| 2 6 7 6 | 2 1 1 1 | 11 21 | (-) 1228 | -0.004859 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9985
|
||
|
||
|
||
Printed all single excitations greater than 0.199576
|
||
|
||
|
||
Printed all double excitations greater than 0.002603
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 59.9882 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1292 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2483 % / 0.6224 %
|
||
|
||
||T1||/||T2|| : 10.6697
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 5 | | 0.702541 |
|
||
| 7 2 | 1 1 | 3 | | 0.702541 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 2 1 2 1 | 8 1 | (-) 8 | 0.005402 |
|
||
| 5 4 1 1 | 4 1 2 1 | 10 1 | (-) 10 | 0.005402 |
|
||
| 5 4 1 1 | 5 1 1 2 | 5 2 | (-) 30 | 0.006123 |
|
||
| 5 4 1 1 | 1 1 2 2 | 7 2 | (-) 32 | 0.006123 |
|
||
| 6 4 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.004460 |
|
||
| 7 4 3 1 | 2 1 1 1 | 16 1 | (-) 16 | -0.004460 |
|
||
| 1 4 5 1 | 3 1 1 1 | 19 1 | (-) 19 | -0.007363 |
|
||
| 1 4 5 1 | 5 1 1 1 | 21 1 | (-) 21 | -0.007363 |
|
||
| 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | 0.004262 |
|
||
| 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | 0.007009 |
|
||
| 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | 0.007009 |
|
||
| 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | 0.014004 |
|
||
| 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | 0.012898 |
|
||
| 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | 0.014004 |
|
||
| 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | 0.012898 |
|
||
| 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | 0.004262 |
|
||
| 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | 0.006797 |
|
||
| 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | 0.007395 |
|
||
| 7 2 3 3 | 1 2 1 1 | 15 6 | (-) 140 | 0.013685 |
|
||
| 1 2 5 3 | 1 2 1 1 | 17 6 | (-) 142 | 0.010992 |
|
||
| 5 8 1 5 | 1 1 2 1 | 7 7 | (+) 157 | 0.013114 |
|
||
| 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | 0.007395 |
|
||
| 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | 0.006797 |
|
||
| 5 8 1 5 | 6 1 2 1 | 12 7 | (-) 162 | 0.010992 |
|
||
| 6 8 2 5 | 2 1 1 1 | 14 7 | (-) 164 | 0.013685 |
|
||
| 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | 0.005398 |
|
||
| 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | 0.005398 |
|
||
| 1 7 5 6 | 4 1 1 1 | 20 8 | (+) 195 | 0.010036 |
|
||
| 1 7 5 6 | 4 1 1 1 | 20 8 | (-) 195 | 0.012255 |
|
||
| 2 7 6 6 | 1 1 1 1 | 22 8 | (+) 197 | 0.010036 |
|
||
| 2 7 6 6 | 1 1 1 1 | 22 8 | (-) 197 | 0.012255 |
|
||
| 5 6 1 7 | 3 1 2 1 | 9 10 | (-) 234 | -0.004730 |
|
||
| 5 6 1 7 | 5 1 2 1 | 11 10 | (-) 236 | -0.004545 |
|
||
| 5 6 1 7 | 2 2 1 1 | 2 11 | (+) 252 | 0.009412 |
|
||
| 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | 0.010271 |
|
||
| 5 6 1 7 | 6 2 1 1 | 6 11 | (-) 256 | -0.004545 |
|
||
| 5 6 1 7 | 2 2 2 1 | 8 11 | (+) 258 | -0.004253 |
|
||
| 5 6 1 7 | 2 2 2 1 | 8 11 | (-) 258 | -0.004730 |
|
||
| 5 6 1 7 | 5 2 2 1 | 11 11 | (-) 261 | -0.014757 |
|
||
| 6 6 2 7 | 2 1 1 1 | 14 10 | (-) 239 | -0.017764 |
|
||
| 6 6 2 7 | 1 2 1 1 | 13 11 | (-) 263 | -0.017764 |
|
||
| 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | -0.014080 |
|
||
| 7 6 3 7 | 2 1 1 1 | 16 10 | (-) 241 | -0.014757 |
|
||
| 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | 0.006243 |
|
||
| 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | 0.005370 |
|
||
| 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | 0.006952 |
|
||
| 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | 0.005925 |
|
||
| 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | 0.006243 |
|
||
| 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | 0.005370 |
|
||
| 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | 0.006952 |
|
||
| 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | 0.010271 |
|
||
| 3 6 7 7 | 2 1 1 1 | 25 10 | (-) 250 | 0.012042 |
|
||
| 3 6 7 7 | 1 2 1 1 | 24 11 | (-) 274 | 0.012042 |
|
||
| 5 3 2 1 | 1 1 1 1 | 5 1 | (-) 280 | -0.005883 |
|
||
| 5 3 2 1 | 4 1 1 1 | 8 1 | (-) 283 | 0.004763 |
|
||
| 2 3 5 1 | 2 1 1 1 | 13 1 | (-) 288 | -0.003947 |
|
||
| 1 3 6 1 | 1 1 1 1 | 14 1 | (-) 289 | -0.003788 |
|
||
| 1 3 6 1 | 2 1 1 1 | 15 1 | (-) 290 | 0.004542 |
|
||
| 1 3 6 1 | 4 1 1 1 | 17 1 | (-) 292 | -0.004010 |
|
||
| 8 4 3 2 | 1 1 1 1 | 11 5 | (+) 362 | -0.004426 |
|
||
| 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | -0.007500 |
|
||
| 5 1 2 3 | 4 2 1 1 | 8 7 | (-) 397 | -0.003803 |
|
||
| 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | -0.005698 |
|
||
| 8 5 3 7 | 1 3 1 1 | 11 16 | (-) 571 | 0.003788 |
|
||
| 5 2 3 1 | 2 1 1 1 | 7 1 | (-) 643 | -0.004763 |
|
||
| 5 2 3 1 | 5 1 1 1 | 10 1 | (-) 646 | -0.005883 |
|
||
| 3 2 5 1 | 2 1 1 1 | 13 1 | (-) 649 | -0.003788 |
|
||
| 4 2 6 1 | 1 1 1 1 | 14 1 | (-) 650 | 0.004542 |
|
||
| 1 2 7 1 | 2 1 1 1 | 16 1 | (-) 652 | 0.004010 |
|
||
| 1 2 7 1 | 5 1 1 1 | 19 1 | (-) 655 | -0.003947 |
|
||
| 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | -0.007500 |
|
||
| 5 1 3 2 | 6 2 1 1 | 11 6 | (+) 742 | -0.004426 |
|
||
| 5 1 3 2 | 2 4 1 1 | 7 8 | (+) 776 | -0.004316 |
|
||
| 5 1 3 2 | 2 4 1 1 | 7 8 | (-) 776 | 0.003803 |
|
||
| 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | -0.005698 |
|
||
| 5 5 3 6 | 6 5 1 1 | 11 17 | (-) 951 | -0.003788 |
|
||
| 7 1 2 1 | 2 1 1 2 | 4 6 | (-) 1056 | 0.009726 |
|
||
| 7 1 2 1 | 1 2 1 2 | 3 7 | (-) 1066 | -0.012881 |
|
||
| 7 1 2 1 | 1 5 1 2 | 3 10 | (+) 1099 | -0.004707 |
|
||
| 7 1 2 1 | 1 5 1 2 | 3 10 | (-) 1099 | 0.007132 |
|
||
| 7 1 2 1 | 2 5 1 2 | 4 10 | (-) 1100 | -0.003942 |
|
||
| 6 1 3 1 | 1 5 1 1 | 5 5 | (+) 1046 | 0.003871 |
|
||
| 6 1 3 1 | 2 1 1 2 | 6 6 | (-) 1058 | 0.007945 |
|
||
| 6 1 3 1 | 1 2 1 2 | 5 7 | (-) 1068 | -0.009811 |
|
||
| 3 1 6 1 | 1 1 1 2 | 8 6 | (-) 1060 | -0.007300 |
|
||
| 3 1 6 1 | 2 4 1 2 | 9 9 | (+) 1094 | 0.003871 |
|
||
| 3 1 6 1 | 1 5 1 2 | 8 10 | (+) 1104 | -0.013114 |
|
||
| 3 1 6 1 | 1 5 1 2 | 8 10 | (-) 1104 | 0.007945 |
|
||
| 2 1 7 1 | 1 5 1 1 | 10 5 | (+) 1051 | -0.004707 |
|
||
| 2 1 7 1 | 1 5 1 1 | 10 5 | (-) 1051 | 0.007132 |
|
||
| 2 1 7 1 | 2 5 1 1 | 11 5 | (-) 1052 | -0.003942 |
|
||
| 2 1 7 1 | 1 5 1 2 | 10 10 | (-) 1106 | 0.009726 |
|
||
| 8 2 1 2 | 1 1 1 1 | 1 11 | (-) 1108 | -0.007300 |
|
||
| 4 2 5 2 | 1 1 1 1 | 7 11 | (-) 1114 | -0.009811 |
|
||
| 3 2 6 2 | 2 1 1 1 | 9 11 | (-) 1116 | -0.012881 |
|
||
| 7 5 2 5 | 1 3 1 1 | 3 17 | (+) 1176 | 0.004253 |
|
||
| 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | -0.005925 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | 0.014080 |
|
||
| 6 5 3 5 | 2 6 1 1 | 6 20 | (+) 1212 | -0.009412 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9971
|
||
|
||
|
||
Printed all single excitations greater than 0.199127
|
||
|
||
|
||
Printed all double excitations greater than 0.003733
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 24
|
||
Number of t2 amplitudes : 1517
|
||
Total number of amplitudes in ccsd : 1541
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -197.3555031525090158
|
||
Iter. 1: Coupled cluster CCSD energy : -197.3595991134168912
|
||
Iter. 2: Coupled cluster CCSD energy : -197.3625878316991020
|
||
Iter. 3: Coupled cluster CCSD energy : -197.3626172341072333
|
||
Iter. 4: Coupled cluster CCSD energy : -197.3626334369439235
|
||
Iter. 5: Coupled cluster CCSD energy : -197.3626336079031773
|
||
Iter. 6: Coupled cluster CCSD energy : -197.3626329963468606
|
||
Iter. 7: Coupled cluster CCSD energy : -197.3626329840070355
|
||
Iter. 8: Coupled cluster CCSD energy : -197.3626329749169770
|
||
|
||
CCSD energy converged to within 0.10D-07 is -197.362632974917
|
||
Final 2-norm of the CC vector function: 3.28506336D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -197.0242133406
|
||
|
||
Total RSTAR energy: -197.3555031525
|
||
|
||
Total CCSD energy: -197.3626329749
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 1541
|
||
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 1.3218881870 35.9704073400
|
||
2 1.4662369827 39.8983378800
|
||
3 1.6284549527 44.3125133865
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -196.040744787882431
|
||
@@ 1 2 -195.896395992183528
|
||
@@ 1 3 -195.734178022218828
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.9704 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7101 %
|
||
|
||
Double Excitation Contribution : 1.2899 %
|
||
|
||
||T1||/||T2|| : 8.7480
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 21 | | -0.699793 |
|
||
| 7 7 | 1 1 | 23 | | 0.699793 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 6 6 | 1 1 1 1 | 21 21 | 231 | -0.025999 |
|
||
| 7 7 7 7 | 1 1 1 1 | 23 23 | 276 | 0.025999 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9903
|
||
|
||
Printed all single excitations greater than 0.198706
|
||
|
||
Printed all double excitations greater than 0.022714
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.8983 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6391 %
|
||
|
||
Double Excitation Contribution : 2.3609 %
|
||
|
||
||T1||/||T2|| : 6.4309
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 6 | | 0.281481 |
|
||
| 5 5 | 1 1 | 15 | | -0.433364 |
|
||
| 6 6 | 1 1 | 21 | | 0.579982 |
|
||
| 7 7 | 1 1 | 23 | | 0.579982 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.033330 |
|
||
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.033330 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9706
|
||
|
||
Printed all single excitations greater than 0.197625
|
||
|
||
Printed all double excitations greater than 0.030730
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 44.3125 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0893 %
|
||
|
||
Double Excitation Contribution : 4.9107 %
|
||
|
||
||T1||/||T2|| : 4.4004
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 6 | | -0.197627 |
|
||
| 2 2 | 1 1 | 11 | | 0.247633 |
|
||
| 3 3 | 1 1 | 13 | | 0.247633 |
|
||
| 5 5 | 1 1 | 15 | | 0.784490 |
|
||
| 6 6 | 1 1 | 21 | | 0.291917 |
|
||
| 7 7 | 1 1 | 23 | | 0.291917 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 6 5 | 1 1 1 1 | 21 15 | 225 | 0.049407 |
|
||
| 7 5 7 5 | 1 1 1 1 | 23 15 | 268 | 0.049407 |
|
||
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.084025 |
|
||
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.084025 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9831
|
||
|
||
Printed all single excitations greater than 0.195027
|
||
|
||
Printed all double excitations greater than 0.044320
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3058
|
||
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 1.2052302705 32.7959839511
|
||
2 1.2693634097 34.5411354425
|
||
3 1.5110096555 41.1166642818
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -196.157402704453546
|
||
@@ 1 2 -196.093269565249216
|
||
@@ 1 3 -195.851623319377836
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.7960 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.7000 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1231 % / 0.1769 %
|
||
|
||
||T1||/||T2|| : 18.2299
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 21 | | 0.674889 |
|
||
| 7 7 | 1 1 | 23 | | 0.674889 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 23 21 | (+) 274 | 0.014273 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9545
|
||
|
||
|
||
Printed all single excitations greater than 0.199700
|
||
|
||
|
||
Printed all double excitations greater than 0.010955
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.5411 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5998 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0995 % / 0.3007 %
|
||
|
||
||T1||/||T2|| : 15.7756
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 21 | | 0.697949 |
|
||
| 7 7 | 1 1 | 23 | | -0.697949 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 23 21 | (-) 274 | 0.018501 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9872
|
||
|
||
|
||
Printed all single excitations greater than 0.199599
|
||
|
||
|
||
Printed all double excitations greater than 0.012652
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 41.1167 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1845 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1895 % / 0.6260 %
|
||
|
||
||T1||/||T2|| : 11.0285
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 6 | | -0.509583 |
|
||
| 5 5 | 1 1 | 15 | | 0.819065 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 6 5 | 1 1 1 1 | 21 15 | (-) 225 | 0.022167 |
|
||
| 7 5 7 5 | 1 1 1 1 | 23 15 | (-) 268 | 0.022167 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9652
|
||
|
||
|
||
Printed all single excitations greater than 0.199183
|
||
|
||
|
||
Printed all double excitations greater than 0.018061
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1368
|
||
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 0.7503220949 20.4173028066
|
||
2 1.6849962887 45.8510814042
|
||
3 1.7736939854 48.2646685073
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -196.612310879978679
|
||
@@ 2 2 -195.677636686216943
|
||
@@ 2 3 -195.588938989527406
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.4173 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6341 %
|
||
|
||
Double Excitation Contribution : 2.3659 %
|
||
|
||
||T1||/||T2|| : 6.4239
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 13 | | 0.986367 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 5 2 1 1 | 9 16 | 294 | -0.033869 |
|
||
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | 0.062817 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | 0.049915 |
|
||
| 5 5 6 5 | 2 2 1 1 | 14 16 | 299 | -0.033647 |
|
||
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.056602 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9924
|
||
|
||
Printed all single excitations greater than 0.197620
|
||
|
||
Printed all double excitations greater than 0.030763
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 45.8511 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7960 %
|
||
|
||
Double Excitation Contribution : 2.2040 %
|
||
|
||
||T1||/||T2|| : 6.6612
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 3 | | 0.958551 |
|
||
| 5 6 | 2 1 | 14 | | 0.204675 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 3 4 1 1 | 7 4 | 64 | 0.032777 |
|
||
| 5 1 6 1 | 5 3 1 1 | 17 3 | 55 | 0.044887 |
|
||
| 5 7 2 3 | 4 2 1 1 | 8 16 | 958 | 0.032412 |
|
||
| 2 7 5 3 | 2 2 1 1 | 13 16 | 963 | 0.033604 |
|
||
| 1 7 6 3 | 4 1 1 1 | 17 15 | 948 | 0.045351 |
|
||
| 1 7 6 3 | 2 2 1 1 | 15 16 | 965 | 0.033670 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9845
|
||
|
||
Printed all single excitations greater than 0.197784
|
||
|
||
Printed all double excitations greater than 0.029692
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 48.2647 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9595 %
|
||
|
||
Double Excitation Contribution : 2.0405 %
|
||
|
||
||T1||/||T2|| : 6.9288
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 5 | | -0.235808 |
|
||
| 5 6 | 2 1 | 14 | | 0.932418 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | 0.042386 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9627
|
||
|
||
Printed all single excitations greater than 0.197949
|
||
|
||
Printed all double excitations greater than 0.028569
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2717
|
||
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 0.7144606525 19.4414633173
|
||
2 1.6457419218 44.7829157434
|
||
3 1.7094906381 46.5176065579
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -196.648172322446129
|
||
@@ 2 2 -195.716891053157894
|
||
@@ 2 3 -195.653142336773385
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4415 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3122 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1761 % / 0.5116 %
|
||
|
||
||T1||/||T2|| : 12.0166
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 13 | | 0.992613 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | -0.031024 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | (+) 311 | 0.021592 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | -0.025178 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9937
|
||
|
||
|
||
Printed all single excitations greater than 0.199311
|
||
|
||
|
||
Printed all double excitations greater than 0.016586
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 44.7829 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4043 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1184 % / 0.4772 %
|
||
|
||
||T1||/||T2|| : 12.9182
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 3 | | 0.921869 |
|
||
| 5 6 | 2 1 | 14 | | -0.316233 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 3 4 1 1 | 7 4 | (-) 64 | -0.015840 |
|
||
| 5 7 2 3 | 4 2 1 1 | 8 16 | (-) 958 | -0.015743 |
|
||
| 2 7 5 3 | 2 2 1 1 | 13 16 | (-) 963 | -0.015929 |
|
||
| 1 7 6 3 | 4 1 1 1 | 17 15 | (-) 948 | -0.017928 |
|
||
| 1 7 6 3 | 2 2 1 1 | 15 16 | (-) 965 | -0.015774 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9753
|
||
|
||
|
||
Printed all single excitations greater than 0.199403
|
||
|
||
|
||
Printed all double excitations greater than 0.015436
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 46.5176 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3607 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1444 % / 0.4949 %
|
||
|
||
||T1||/||T2|| : 12.4665
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 3 | | 0.317846 |
|
||
| 5 6 | 2 1 | 14 | | 0.932532 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 6 5 | 3 3 1 1 | 16 19 | (-) 1023 | 0.017666 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9854
|
||
|
||
|
||
Printed all single excitations greater than 0.199360
|
||
|
||
|
||
Printed all double excitations greater than 0.015992
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1368
|
||
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 0.7503220949 20.4173028066
|
||
2 1.6849962887 45.8510814042
|
||
3 1.7736939854 48.2646685073
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -196.612310879978679
|
||
@@ 3 2 -195.677636686216943
|
||
@@ 3 3 -195.588938989527406
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.4173 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6341 %
|
||
|
||
Double Excitation Contribution : 2.3659 %
|
||
|
||
||T1||/||T2|| : 6.4239
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 14 | | 0.986367 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 4 1 1 | 2 18 | 325 | -0.033647 |
|
||
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.056602 |
|
||
| 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | 0.049915 |
|
||
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | 0.062817 |
|
||
| 5 5 7 5 | 1 3 1 1 | 14 17 | 318 | -0.033869 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9924
|
||
|
||
Printed all single excitations greater than 0.197620
|
||
|
||
Printed all double excitations greater than 0.030763
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 45.8511 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7960 %
|
||
|
||
Double Excitation Contribution : 2.2040 %
|
||
|
||
||T1||/||T2|| : 6.6612
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 3 | | 0.958551 |
|
||
| 5 7 | 2 1 | 15 | | 0.204675 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 2 4 1 1 | 7 4 | 64 | 0.032777 |
|
||
| 5 1 7 1 | 4 3 1 1 | 17 3 | 55 | 0.044887 |
|
||
| 5 7 3 3 | 3 2 1 1 | 8 16 | 958 | 0.032412 |
|
||
| 3 7 5 3 | 2 2 1 1 | 13 16 | 963 | 0.033670 |
|
||
| 1 7 7 3 | 3 1 1 1 | 17 15 | 948 | 0.045351 |
|
||
| 1 7 7 3 | 1 2 1 1 | 15 16 | 965 | 0.033604 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9845
|
||
|
||
Printed all single excitations greater than 0.197784
|
||
|
||
Printed all double excitations greater than 0.029692
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 48.2647 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9595 %
|
||
|
||
Double Excitation Contribution : 2.0405 %
|
||
|
||
||T1||/||T2|| : 6.9288
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 6 | | -0.235808 |
|
||
| 5 7 | 2 1 | 15 | | 0.932418 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | 0.042386 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9627
|
||
|
||
Printed all single excitations greater than 0.197949
|
||
|
||
Printed all double excitations greater than 0.028569
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2717
|
||
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 0.7144606525 19.4414633173
|
||
2 1.6457419218 44.7829157434
|
||
3 1.7094906381 46.5176065579
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -196.648172322446129
|
||
@@ 3 2 -195.716891053157923
|
||
@@ 3 3 -195.653142336773385
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4415 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3122 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1761 % / 0.5116 %
|
||
|
||
||T1||/||T2|| : 12.0166
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 14 | | 0.992613 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | -0.025178 |
|
||
| 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | -0.031024 |
|
||
| 7 5 6 6 | 1 5 1 1 | 8 17 | (+) 640 | -0.021592 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9937
|
||
|
||
|
||
Printed all single excitations greater than 0.199311
|
||
|
||
|
||
Printed all double excitations greater than 0.016586
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 44.7829 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4043 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1184 % / 0.4772 %
|
||
|
||
||T1||/||T2|| : 12.9182
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 3 | | 0.921869 |
|
||
| 5 7 | 2 1 | 15 | | -0.316233 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 2 4 1 1 | 7 4 | (-) 64 | -0.015840 |
|
||
| 5 7 3 3 | 3 2 1 1 | 8 16 | (-) 958 | -0.015743 |
|
||
| 3 7 5 3 | 2 2 1 1 | 13 16 | (-) 963 | -0.015774 |
|
||
| 1 7 7 3 | 3 1 1 1 | 17 15 | (-) 948 | -0.017928 |
|
||
| 1 7 7 3 | 1 2 1 1 | 15 16 | (-) 965 | -0.015929 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9753
|
||
|
||
|
||
Printed all single excitations greater than 0.199403
|
||
|
||
|
||
Printed all double excitations greater than 0.015436
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 46.5176 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3607 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1444 % / 0.4949 %
|
||
|
||
||T1||/||T2|| : 12.4665
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 3 | | 0.317846 |
|
||
| 5 7 | 2 1 | 15 | | 0.932532 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 1 5 | 1 5 2 1 | 3 21 | (-) 1048 | 0.017666 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9854
|
||
|
||
|
||
Printed all single excitations greater than 0.199360
|
||
|
||
|
||
Printed all double excitations greater than 0.015992
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1272
|
||
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 1.3093015443 35.6279073693
|
||
2 1.3218877401 35.9703951785
|
||
3 1.8201040978 49.5275519081
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -196.053331430594085
|
||
@@ 4 2 -196.040745234810970
|
||
@@ 4 3 -195.542528877090660
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.6279 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6158 %
|
||
|
||
Double Excitation Contribution : 1.3842 %
|
||
|
||
||T1||/||T2|| : 8.4407
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 10 | | -0.698017 |
|
||
| 7 6 | 1 1 | 8 | | 0.698017 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 2 1 2 | 11 4 | 68 | -0.010407 |
|
||
| 8 2 6 1 | 1 1 1 2 | 13 3 | 51 | -0.006517 |
|
||
| 8 2 6 1 | 1 2 1 2 | 13 4 | 70 | -0.005334 |
|
||
| 5 2 7 1 | 2 2 1 2 | 15 4 | 72 | -0.005099 |
|
||
| 7 1 5 2 | 1 1 1 1 | 11 5 | 87 | -0.009678 |
|
||
| 7 1 5 2 | 1 2 1 1 | 11 6 | 106 | 0.004994 |
|
||
| 7 1 5 2 | 1 4 1 1 | 11 8 | 144 | 0.009678 |
|
||
| 8 1 6 2 | 1 1 1 1 | 13 5 | 89 | -0.005248 |
|
||
| 8 1 6 2 | 1 4 1 1 | 13 8 | 146 | 0.005248 |
|
||
| 5 1 7 2 | 2 1 1 1 | 15 5 | 91 | -0.006850 |
|
||
| 5 1 7 2 | 2 4 1 1 | 15 8 | 148 | 0.006850 |
|
||
| 3 6 1 5 | 2 1 2 1 | 4 11 | 194 | 0.010407 |
|
||
| 4 6 2 5 | 1 1 1 1 | 5 11 | 195 | -0.004994 |
|
||
| 1 6 3 5 | 2 1 1 1 | 7 11 | 197 | 0.009678 |
|
||
| 1 6 3 5 | 5 1 1 1 | 10 11 | 200 | 0.009678 |
|
||
| 8 6 6 5 | 1 1 1 1 | 13 11 | 203 | 0.010753 |
|
||
| 5 6 7 5 | 3 1 1 1 | 16 11 | 206 | -0.011500 |
|
||
| 5 6 7 5 | 6 1 1 1 | 19 11 | 209 | 0.011500 |
|
||
| 3 5 1 6 | 1 2 2 1 | 3 14 | 250 | 0.006517 |
|
||
| 3 5 1 6 | 2 2 2 1 | 4 14 | 251 | 0.005334 |
|
||
| 3 5 1 6 | 2 4 2 1 | 4 16 | 289 | 0.005099 |
|
||
| 1 5 3 6 | 2 2 1 1 | 7 14 | 254 | 0.005248 |
|
||
| 1 5 3 6 | 5 2 1 1 | 10 14 | 257 | 0.005248 |
|
||
| 1 5 3 6 | 2 4 1 1 | 7 16 | 292 | 0.006850 |
|
||
| 1 5 3 6 | 5 4 1 1 | 10 16 | 295 | 0.006850 |
|
||
| 7 5 5 6 | 1 1 1 1 | 11 13 | 239 | -0.011500 |
|
||
| 7 5 5 6 | 1 2 1 1 | 11 14 | 258 | -0.010753 |
|
||
| 7 5 5 6 | 1 5 1 1 | 11 17 | 315 | -0.011500 |
|
||
| 8 5 6 6 | 1 1 1 1 | 13 13 | 241 | -0.007053 |
|
||
| 8 5 6 6 | 1 5 1 1 | 13 17 | 317 | -0.007053 |
|
||
| 5 5 7 6 | 2 1 1 1 | 15 13 | 243 | -0.008154 |
|
||
| 5 5 7 6 | 3 2 1 1 | 16 14 | 263 | -0.007053 |
|
||
| 5 5 7 6 | 6 2 1 1 | 19 14 | 266 | 0.007053 |
|
||
| 5 5 7 6 | 3 4 1 1 | 16 16 | 301 | -0.008154 |
|
||
| 5 5 7 6 | 6 4 1 1 | 19 16 | 304 | 0.008154 |
|
||
| 5 5 7 6 | 2 5 1 1 | 15 17 | 319 | -0.008154 |
|
||
| 4 1 1 1 | 1 3 1 1 | 1 3 | 384 | 0.005997 |
|
||
| 4 1 1 1 | 1 5 1 1 | 1 5 | 406 | -0.005854 |
|
||
| 3 1 2 1 | 1 5 1 1 | 3 5 | 408 | 0.005854 |
|
||
| 2 1 3 1 | 1 2 1 2 | 5 7 | 432 | -0.006269 |
|
||
| 6 1 7 1 | 1 2 1 1 | 10 2 | 382 | -0.005997 |
|
||
| 8 2 5 2 | 1 1 1 1 | 7 11 | 478 | 0.006269 |
|
||
| 4 5 1 5 | 1 2 2 1 | 2 16 | 528 | 0.007511 |
|
||
| 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | 0.022647 |
|
||
| 3 5 2 5 | 1 3 1 1 | 3 17 | 540 | -0.014266 |
|
||
| 3 5 2 5 | 2 4 1 1 | 4 18 | 552 | 0.022647 |
|
||
| 2 5 3 5 | 2 2 1 1 | 6 16 | 532 | 0.005997 |
|
||
| 2 5 3 5 | 1 3 1 1 | 5 17 | 542 | -0.010682 |
|
||
| 8 5 5 5 | 1 3 1 1 | 7 17 | 544 | 0.013498 |
|
||
| 7 5 6 5 | 2 2 1 1 | 9 16 | 535 | -0.007980 |
|
||
| 7 5 6 5 | 2 3 1 1 | 9 17 | 546 | 0.004894 |
|
||
| 6 5 7 5 | 2 1 1 1 | 11 15 | 526 | -0.007511 |
|
||
| 6 5 7 5 | 1 2 1 1 | 10 16 | 536 | 0.011192 |
|
||
| 6 5 7 5 | 2 2 1 1 | 11 16 | 537 | 0.005854 |
|
||
| 6 5 7 5 | 1 3 1 1 | 10 17 | 547 | -0.007511 |
|
||
| 6 5 7 5 | 1 6 1 1 | 10 20 | 580 | 0.005997 |
|
||
| 4 6 1 6 | 1 1 2 1 | 2 21 | 583 | 0.007980 |
|
||
| 4 6 1 6 | 1 2 2 1 | 2 22 | 594 | -0.004894 |
|
||
| 3 6 2 6 | 1 1 1 1 | 3 21 | 584 | -0.011192 |
|
||
| 3 6 2 6 | 2 1 1 1 | 4 21 | 585 | 0.005854 |
|
||
| 3 6 2 6 | 1 2 1 1 | 3 22 | 595 | -0.007511 |
|
||
| 2 6 3 6 | 2 2 1 1 | 6 22 | 598 | -0.022647 |
|
||
| 8 6 5 6 | 1 1 1 1 | 7 21 | 588 | 0.010682 |
|
||
| 7 6 6 6 | 2 1 1 1 | 9 21 | 590 | 0.014266 |
|
||
| 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | -0.022647 |
|
||
| 6 6 7 6 | 2 1 1 1 | 11 21 | 592 | -0.013498 |
|
||
| 7 6 1 1 | 2 1 2 2 | 4 3 | 667 | 0.004958 |
|
||
| 7 6 1 1 | 1 2 2 2 | 3 4 | 685 | -0.004958 |
|
||
| 3 6 5 1 | 2 1 1 2 | 13 3 | 676 | 0.007775 |
|
||
| 1 6 7 1 | 2 1 1 1 | 16 1 | 641 | 0.005943 |
|
||
| 1 6 7 1 | 5 1 1 1 | 19 1 | 644 | 0.005943 |
|
||
| 1 6 7 1 | 1 1 1 2 | 15 3 | 678 | 0.005546 |
|
||
| 1 6 7 1 | 2 1 1 2 | 16 3 | 679 | 0.007809 |
|
||
| 1 6 7 1 | 5 1 1 2 | 19 3 | 682 | 0.007809 |
|
||
| 7 2 1 5 | 1 2 2 1 | 3 13 | 856 | -0.007775 |
|
||
| 1 2 7 5 | 1 2 1 1 | 15 13 | 868 | -0.005425 |
|
||
| 7 1 1 6 | 1 1 1 1 | 1 14 | 873 | -0.005943 |
|
||
| 7 1 1 6 | 1 1 2 1 | 3 14 | 875 | -0.007809 |
|
||
| 7 1 1 6 | 1 3 2 1 | 3 16 | 913 | -0.005546 |
|
||
| 7 1 1 6 | 1 4 1 1 | 1 17 | 930 | 0.005943 |
|
||
| 7 1 1 6 | 1 4 2 1 | 3 17 | 932 | 0.007809 |
|
||
| 3 1 5 6 | 2 3 1 1 | 13 16 | 923 | 0.005425 |
|
||
| 1 1 7 6 | 1 1 1 1 | 15 14 | 887 | -0.008329 |
|
||
| 1 1 7 6 | 2 3 1 1 | 16 16 | 926 | 0.008329 |
|
||
| 1 1 7 6 | 5 3 1 1 | 19 16 | 929 | 0.008329 |
|
||
| 1 1 7 6 | 1 4 1 1 | 15 17 | 944 | 0.008329 |
|
||
| 8 5 1 1 | 1 1 2 2 | 2 7 | 1054 | 0.012741 |
|
||
| 8 5 1 1 | 1 4 2 2 | 2 10 | 1087 | -0.006257 |
|
||
| 8 5 1 1 | 1 6 1 2 | 1 12 | 1108 | 0.012143 |
|
||
| 8 5 1 1 | 1 6 2 2 | 2 12 | 1109 | -0.011754 |
|
||
| 7 5 2 1 | 1 6 1 1 | 3 6 | 1044 | 0.013362 |
|
||
| 7 5 2 1 | 1 4 1 2 | 3 10 | 1088 | 0.009529 |
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | 1089 | -0.008475 |
|
||
| 7 5 2 1 | 1 5 1 2 | 3 11 | 1099 | -0.013945 |
|
||
| 7 5 2 1 | 1 6 1 2 | 3 12 | 1110 | 0.013658 |
|
||
| 7 5 2 1 | 2 6 1 2 | 4 12 | 1111 | -0.014010 |
|
||
| 6 5 3 1 | 2 1 1 2 | 6 7 | 1058 | -0.013658 |
|
||
| 6 5 3 1 | 1 5 1 2 | 5 11 | 1101 | -0.013945 |
|
||
| 4 5 5 1 | 1 5 1 1 | 7 5 | 1037 | 0.006257 |
|
||
| 4 5 5 1 | 1 1 1 2 | 7 7 | 1059 | 0.014010 |
|
||
| 3 5 6 1 | 1 5 1 1 | 8 5 | 1038 | -0.009529 |
|
||
| 3 5 6 1 | 2 5 1 1 | 9 5 | 1039 | 0.008475 |
|
||
| 3 5 6 1 | 1 6 1 1 | 8 6 | 1049 | 0.013945 |
|
||
| 3 5 6 1 | 1 1 1 2 | 8 7 | 1060 | -0.012143 |
|
||
| 3 5 6 1 | 2 1 1 2 | 9 7 | 1061 | 0.011754 |
|
||
| 3 5 6 1 | 2 4 1 2 | 9 10 | 1094 | -0.013362 |
|
||
| 3 5 6 1 | 1 5 1 2 | 8 11 | 1104 | -0.012741 |
|
||
| 2 5 7 1 | 1 6 1 1 | 10 6 | 1051 | 0.013945 |
|
||
| 8 1 1 5 | 1 1 1 1 | 1 17 | 1163 | -0.007194 |
|
||
| 8 1 1 5 | 1 1 2 1 | 2 17 | 1164 | 0.005248 |
|
||
| 8 1 1 5 | 1 2 1 1 | 1 18 | 1174 | 0.007349 |
|
||
| 8 1 1 5 | 1 3 2 1 | 2 19 | 1186 | 0.011431 |
|
||
| 7 1 2 5 | 1 2 1 1 | 3 18 | 1176 | 0.005834 |
|
||
| 6 1 3 5 | 2 2 1 1 | 6 18 | 1179 | 0.005970 |
|
||
| 4 1 5 5 | 1 1 1 1 | 7 17 | 1169 | 0.010510 |
|
||
| 4 1 5 5 | 1 5 1 1 | 7 21 | 1213 | 0.007194 |
|
||
| 3 1 6 5 | 1 5 1 1 | 8 21 | 1214 | -0.005248 |
|
||
| 2 1 7 5 | 2 2 1 1 | 11 18 | 1184 | 0.009427 |
|
||
| 8 2 1 6 | 1 1 2 1 | 2 22 | 1219 | -0.010510 |
|
||
| 8 2 1 6 | 1 2 1 1 | 1 23 | 1229 | -0.005970 |
|
||
| 6 2 3 6 | 2 2 1 1 | 6 23 | 1234 | -0.011431 |
|
||
| 4 2 5 6 | 1 1 1 1 | 7 22 | 1224 | -0.005834 |
|
||
| 3 2 6 6 | 2 1 1 1 | 9 22 | 1226 | -0.007349 |
|
||
| 3 2 6 6 | 1 2 1 1 | 8 23 | 1236 | -0.009427 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9930
|
||
|
||
Printed all single excitations greater than 0.198611
|
||
|
||
Printed all double excitations greater than 0.004706
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.9704 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5002 %
|
||
|
||
Double Excitation Contribution : 1.4998 %
|
||
|
||
||T1||/||T2|| : 8.1040
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 10 | | 0.699048 |
|
||
| 7 6 | 1 1 | 8 | | 0.699048 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | 0.029872 |
|
||
| 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | 0.029872 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9895
|
||
|
||
Printed all single excitations greater than 0.198495
|
||
|
||
Printed all double excitations greater than 0.024493
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 49.5276 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0391 %
|
||
|
||
Double Excitation Contribution : 99.9609 %
|
||
|
||
||T1||/||T2|| : 0.0198
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | -0.011255 |
|
||
| 3 2 | 1 1 | 3 | | -0.011255 |
|
||
| 6 7 | 1 1 | 10 | | 0.008190 |
|
||
| 7 6 | 1 1 | 8 | | 0.008190 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.934318 |
|
||
| 4 1 6 6 | 1 2 1 1 | 14 15 | 905 | -0.262853 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9708
|
||
|
||
Printed all single excitations greater than 0.003956
|
||
|
||
Printed all double excitations greater than 0.199961
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2533
|
||
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 1.2693622599 34.5411041554
|
||
2 1.3092174512 35.6256190785
|
||
3 1.8387608335 50.0352275101
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -196.093270715031082
|
||
@@ 4 2 -196.053415523733293
|
||
@@ 4 3 -195.523872141435760
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.5411 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5998 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0995 % / 0.3008 %
|
||
|
||
||T1||/||T2|| : 15.7753
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 10 | | 0.697948 |
|
||
| 7 6 | 1 1 | 8 | | 0.697948 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 2 1 2 | 11 4 | (-) 68 | 0.005061 |
|
||
| 8 2 6 1 | 1 2 1 2 | 13 4 | (-) 70 | -0.002762 |
|
||
| 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | -0.005042 |
|
||
| 5 2 7 1 | 2 2 1 2 | 15 4 | (-) 72 | -0.002563 |
|
||
| 7 1 5 2 | 1 1 1 1 | 11 5 | (+) 87 | 0.002886 |
|
||
| 7 1 5 2 | 1 1 1 1 | 11 5 | (-) 87 | 0.004844 |
|
||
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | -0.004992 |
|
||
| 7 1 5 2 | 1 4 1 1 | 11 8 | (+) 144 | -0.002887 |
|
||
| 7 1 5 2 | 1 4 1 1 | 11 8 | (-) 144 | -0.004539 |
|
||
| 8 1 6 2 | 1 4 1 1 | 13 8 | (-) 146 | 0.002621 |
|
||
| 5 1 7 2 | 2 1 1 1 | 15 5 | (-) 91 | -0.003103 |
|
||
| 5 1 7 2 | 2 4 1 1 | 15 8 | (-) 148 | 0.003463 |
|
||
| 3 6 1 5 | 2 1 2 1 | 4 11 | (-) 194 | -0.005061 |
|
||
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | -0.004992 |
|
||
| 1 6 3 5 | 2 1 1 1 | 7 11 | (+) 197 | 0.002887 |
|
||
| 1 6 3 5 | 2 1 1 1 | 7 11 | (-) 197 | -0.004539 |
|
||
| 1 6 3 5 | 5 1 1 1 | 10 11 | (+) 200 | 0.002886 |
|
||
| 1 6 3 5 | 5 1 1 1 | 10 11 | (-) 200 | -0.004844 |
|
||
| 8 6 6 5 | 1 1 1 1 | 13 11 | (-) 203 | -0.004607 |
|
||
| 5 6 7 5 | 1 1 1 1 | 14 11 | (-) 204 | 0.004264 |
|
||
| 5 6 7 5 | 2 1 1 1 | 15 11 | (-) 205 | -0.002779 |
|
||
| 5 6 7 5 | 3 1 1 1 | 16 11 | (-) 206 | 0.003768 |
|
||
| 5 6 7 5 | 6 1 1 1 | 19 11 | (+) 209 | 0.002615 |
|
||
| 5 6 7 5 | 6 1 1 1 | 19 11 | (-) 209 | -0.005705 |
|
||
| 3 5 1 6 | 2 2 2 1 | 4 14 | (-) 251 | 0.002762 |
|
||
| 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | -0.005042 |
|
||
| 3 5 1 6 | 2 4 2 1 | 4 16 | (-) 289 | 0.002563 |
|
||
| 1 5 3 6 | 2 2 1 1 | 7 14 | (-) 254 | 0.002621 |
|
||
| 1 5 3 6 | 2 4 1 1 | 7 16 | (-) 292 | 0.003463 |
|
||
| 1 5 3 6 | 5 4 1 1 | 10 16 | (-) 295 | 0.003103 |
|
||
| 7 5 5 6 | 1 1 1 1 | 11 13 | (+) 239 | 0.002615 |
|
||
| 7 5 5 6 | 1 1 1 1 | 11 13 | (-) 239 | 0.005705 |
|
||
| 7 5 5 6 | 1 2 1 1 | 11 14 | (-) 258 | 0.004607 |
|
||
| 7 5 5 6 | 1 3 1 1 | 11 15 | (-) 277 | -0.004264 |
|
||
| 7 5 5 6 | 1 4 1 1 | 11 16 | (-) 296 | 0.002779 |
|
||
| 7 5 5 6 | 1 5 1 1 | 11 17 | (-) 315 | 0.003768 |
|
||
| 8 5 6 6 | 1 5 1 1 | 13 17 | (-) 317 | -0.003485 |
|
||
| 5 5 7 6 | 3 2 1 1 | 16 14 | (-) 263 | -0.003485 |
|
||
| 5 5 7 6 | 3 4 1 1 | 16 16 | (-) 301 | -0.004048 |
|
||
| 5 5 7 6 | 2 5 1 1 | 15 17 | (+) 319 | -0.003475 |
|
||
| 5 5 7 6 | 2 5 1 1 | 15 17 | (-) 319 | -0.004048 |
|
||
| 3 1 2 1 | 1 2 1 2 | 3 7 | (+) 430 | -0.005108 |
|
||
| 8 1 5 1 | 1 4 1 2 | 7 9 | (+) 456 | -0.004967 |
|
||
| 7 2 6 2 | 2 1 1 1 | 9 11 | (+) 480 | -0.005108 |
|
||
| 7 3 6 3 | 2 1 1 1 | 9 13 | (+) 502 | -0.004967 |
|
||
| 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | -0.011783 |
|
||
| 3 5 2 5 | 1 3 1 1 | 3 17 | (-) 540 | 0.006978 |
|
||
| 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | -0.006085 |
|
||
| 3 5 2 5 | 2 4 1 1 | 4 18 | (-) 552 | -0.006728 |
|
||
| 2 5 3 5 | 2 2 1 1 | 6 16 | (-) 532 | -0.002989 |
|
||
| 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | -0.008151 |
|
||
| 2 5 3 5 | 1 3 1 1 | 5 17 | (-) 542 | 0.004777 |
|
||
| 8 5 5 5 | 1 3 1 1 | 7 17 | (-) 544 | -0.007011 |
|
||
| 7 5 6 5 | 2 2 1 1 | 9 16 | (+) 535 | -0.002616 |
|
||
| 7 5 6 5 | 2 2 1 1 | 9 16 | (-) 535 | 0.004114 |
|
||
| 7 5 6 5 | 1 3 1 1 | 8 17 | (+) 545 | 0.003644 |
|
||
| 7 5 6 5 | 2 3 1 1 | 9 17 | (-) 546 | -0.002531 |
|
||
| 6 5 7 5 | 1 2 1 1 | 10 16 | (+) 536 | 0.002978 |
|
||
| 6 5 7 5 | 1 2 1 1 | 10 16 | (-) 536 | -0.005812 |
|
||
| 6 5 7 5 | 2 2 1 1 | 11 16 | (-) 537 | -0.002924 |
|
||
| 6 5 7 5 | 1 3 1 1 | 10 17 | (-) 547 | 0.003750 |
|
||
| 6 5 7 5 | 1 6 1 1 | 10 20 | (-) 580 | 0.002989 |
|
||
| 4 6 1 6 | 1 1 2 1 | 2 21 | (+) 583 | -0.002616 |
|
||
| 4 6 1 6 | 1 1 2 1 | 2 21 | (-) 583 | 0.004114 |
|
||
| 4 6 1 6 | 1 2 1 1 | 1 22 | (+) 593 | 0.003644 |
|
||
| 4 6 1 6 | 1 2 2 1 | 2 22 | (-) 594 | -0.002531 |
|
||
| 3 6 2 6 | 1 1 1 1 | 3 21 | (+) 584 | 0.002978 |
|
||
| 3 6 2 6 | 1 1 1 1 | 3 21 | (-) 584 | -0.005812 |
|
||
| 3 6 2 6 | 2 1 1 1 | 4 21 | (-) 585 | 0.002924 |
|
||
| 3 6 2 6 | 1 2 1 1 | 3 22 | (-) 595 | -0.003750 |
|
||
| 2 6 3 6 | 2 2 1 1 | 6 22 | (-) 598 | -0.006728 |
|
||
| 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | -0.008151 |
|
||
| 8 6 5 6 | 1 1 1 1 | 7 21 | (-) 588 | 0.004777 |
|
||
| 7 6 6 6 | 2 1 1 1 | 9 21 | (-) 590 | 0.006978 |
|
||
| 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | -0.011783 |
|
||
| 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | -0.006085 |
|
||
| 6 6 7 6 | 2 1 1 1 | 11 21 | (-) 592 | -0.007011 |
|
||
| 3 6 5 1 | 2 1 1 2 | 13 3 | (-) 676 | -0.003809 |
|
||
| 1 6 7 1 | 5 1 1 1 | 19 1 | (-) 644 | -0.002943 |
|
||
| 1 6 7 1 | 2 1 1 2 | 16 3 | (-) 679 | -0.002574 |
|
||
| 1 6 7 1 | 5 1 1 2 | 19 3 | (-) 682 | -0.003910 |
|
||
| 7 2 1 5 | 1 2 2 1 | 3 13 | (-) 856 | 0.003809 |
|
||
| 1 2 7 5 | 1 2 1 1 | 15 13 | (-) 868 | -0.002763 |
|
||
| 7 1 1 6 | 1 1 1 1 | 1 14 | (-) 873 | 0.002943 |
|
||
| 7 1 1 6 | 1 1 2 1 | 3 14 | (-) 875 | 0.003910 |
|
||
| 7 1 1 6 | 1 4 2 1 | 3 17 | (-) 932 | -0.002574 |
|
||
| 3 1 5 6 | 2 3 1 1 | 13 16 | (-) 923 | 0.002763 |
|
||
| 1 1 7 6 | 2 3 1 1 | 16 16 | (-) 926 | 0.004097 |
|
||
| 1 1 7 6 | 1 4 1 1 | 15 17 | (+) 944 | 0.003351 |
|
||
| 1 1 7 6 | 1 4 1 1 | 15 17 | (-) 944 | 0.004097 |
|
||
| 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | -0.006358 |
|
||
| 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 1087 | -0.003099 |
|
||
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1108 | 0.005383 |
|
||
| 8 5 1 1 | 1 6 2 2 | 2 12 | (-) 1109 | -0.005627 |
|
||
| 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | 0.006901 |
|
||
| 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | -0.006594 |
|
||
| 7 5 2 1 | 1 4 1 2 | 3 10 | (+) 1088 | -0.002803 |
|
||
| 7 5 2 1 | 1 4 1 2 | 3 10 | (-) 1088 | 0.004610 |
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 1089 | -0.004173 |
|
||
| 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | -0.004578 |
|
||
| 7 5 2 1 | 1 6 1 2 | 3 12 | (-) 1110 | 0.007587 |
|
||
| 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | -0.007221 |
|
||
| 6 5 3 1 | 2 1 1 2 | 6 7 | (-) 1058 | 0.007587 |
|
||
| 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | -0.006892 |
|
||
| 4 5 5 1 | 1 5 1 1 | 7 5 | (-) 1037 | -0.003099 |
|
||
| 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | -0.007221 |
|
||
| 3 5 6 1 | 1 5 1 1 | 8 5 | (+) 1038 | -0.002803 |
|
||
| 3 5 6 1 | 1 5 1 1 | 8 5 | (-) 1038 | 0.004610 |
|
||
| 3 5 6 1 | 2 5 1 1 | 9 5 | (-) 1039 | -0.004173 |
|
||
| 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | -0.006892 |
|
||
| 3 5 6 1 | 1 1 1 2 | 8 7 | (-) 1060 | 0.005383 |
|
||
| 3 5 6 1 | 2 1 1 2 | 9 7 | (-) 1061 | -0.005627 |
|
||
| 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | 0.006901 |
|
||
| 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | -0.006594 |
|
||
| 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | -0.006358 |
|
||
| 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | -0.004578 |
|
||
| 8 1 1 5 | 1 1 1 1 | 1 17 | (-) 1163 | 0.003367 |
|
||
| 8 1 1 5 | 1 2 1 1 | 1 18 | (-) 1174 | -0.003152 |
|
||
| 8 1 1 5 | 1 3 2 1 | 2 19 | (+) 1186 | 0.003732 |
|
||
| 8 1 1 5 | 1 3 2 1 | 2 19 | (-) 1186 | -0.005349 |
|
||
| 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | -0.004890 |
|
||
| 6 1 3 5 | 2 2 1 1 | 6 18 | (+) 1179 | 0.003985 |
|
||
| 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | -0.004579 |
|
||
| 4 1 5 5 | 1 5 1 1 | 7 21 | (-) 1213 | 0.003367 |
|
||
| 2 1 7 5 | 2 2 1 1 | 11 18 | (-) 1184 | -0.003915 |
|
||
| 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | -0.004579 |
|
||
| 8 2 1 6 | 1 2 1 1 | 1 23 | (+) 1229 | 0.003985 |
|
||
| 6 2 3 6 | 2 2 1 1 | 6 23 | (-) 1234 | -0.005349 |
|
||
| 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | -0.004890 |
|
||
| 3 2 6 6 | 2 1 1 1 | 9 22 | (-) 1226 | -0.003152 |
|
||
| 3 2 6 6 | 1 2 1 1 | 8 23 | (-) 1236 | -0.003915 |
|
||
| 3 3 6 7 | 1 2 1 1 | 8 25 | (+) 1258 | -0.003732 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9886
|
||
|
||
|
||
Printed all single excitations greater than 0.199599
|
||
|
||
|
||
Printed all double excitations greater than 0.002531
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.6256 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5301 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1102 % / 0.3597 %
|
||
|
||
||T1||/||T2|| : 14.5540
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 10 | | 0.701290 |
|
||
| 7 6 | 1 1 | 8 | | -0.701290 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | 0.015453 |
|
||
| 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | -0.015453 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9920
|
||
|
||
|
||
Printed all single excitations greater than 0.199530
|
||
|
||
|
||
Printed all double excitations greater than 0.013710
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 50.0352 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2671 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1924 % / 1.5406 %
|
||
|
||
||T1||/||T2|| : 7.5303
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.694442 |
|
||
| 3 2 | 1 1 | 3 | | 0.694442 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 7 5 | 1 2 1 1 | 10 18 | (-) 1183 | 0.060335 |
|
||
| 4 2 5 6 | 1 2 1 1 | 7 23 | (-) 1235 | 0.060335 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9858
|
||
|
||
|
||
Printed all single excitations greater than 0.198260
|
||
|
||
|
||
Printed all double excitations greater than 0.026328
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1468
|
||
Converging for 3 roots.
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9630512356 26.2059571845
|
||
2 1.0452121526 28.4416694661
|
||
3 1.4547941999 39.5869639190
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -196.399581739362702
|
||
@@ 5 2 -196.317420822289847
|
||
@@ 5 3 -195.907838775051573
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.2060 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4666 %
|
||
|
||
Double Excitation Contribution : 1.5334 %
|
||
|
||
||T1||/||T2|| : 8.0135
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | -0.700952 |
|
||
| 3 7 | 1 1 | 24 | | 0.700952 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | 0.034791 |
|
||
| 3 6 7 6 | 2 1 1 1 | 25 21 | 525 | -0.027486 |
|
||
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.034791 |
|
||
| 3 7 7 7 | 2 1 1 1 | 25 23 | 575 | 0.027486 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9933
|
||
|
||
Printed all single excitations greater than 0.198461
|
||
|
||
Printed all double excitations greater than 0.024766
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.4417 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3462 %
|
||
|
||
Double Excitation Contribution : 1.6538 %
|
||
|
||
||T1||/||T2|| : 7.7116
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | 0.696335 |
|
||
| 3 7 | 1 1 | 24 | | 0.696335 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.034719 |
|
||
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.034719 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9860
|
||
|
||
Printed all single excitations greater than 0.198339
|
||
|
||
Printed all double excitations greater than 0.025720
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.5870 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2179 %
|
||
|
||
Double Excitation Contribution : 2.7821 %
|
||
|
||
||T1||/||T2|| : 5.9113
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 7 | | 0.970906 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | 0.046972 |
|
||
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.042306 |
|
||
| 5 1 1 1 | 2 3 2 2 | 8 8 | 183 | 0.046034 |
|
||
| 7 1 3 1 | 1 2 1 2 | 15 7 | 165 | 0.048066 |
|
||
| 1 1 5 1 | 1 2 1 2 | 17 7 | 167 | 0.048066 |
|
||
| 3 1 7 1 | 2 1 1 2 | 25 6 | 150 | -0.041868 |
|
||
| 2 5 6 5 | 2 3 1 1 | 23 17 | 423 | 0.036124 |
|
||
| 1 6 5 6 | 2 2 1 1 | 18 22 | 543 | 0.033403 |
|
||
| 7 7 3 7 | 2 2 1 1 | 16 24 | 591 | 0.033403 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9791
|
||
|
||
Printed all single excitations greater than 0.197198
|
||
|
||
Printed all double excitations greater than 0.033359
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2911
|
||
Converging for 3 roots.
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8840223755 24.0554725102
|
||
2 0.9301891525 25.3117344162
|
||
3 1.3946768766 37.9510883391
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -196.478610599407233
|
||
@@ 5 2 -196.432443822433868
|
||
@@ 5 3 -195.967956098272424
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.0555 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6136 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1070 % / 0.2793 %
|
||
|
||
||T1||/||T2|| : 16.0564
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | 0.699889 |
|
||
| 3 7 | 1 1 | 24 | | 0.699889 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | -0.015319 |
|
||
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | -0.015319 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9900
|
||
|
||
|
||
Printed all single excitations greater than 0.199613
|
||
|
||
|
||
Printed all double excitations greater than 0.012432
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.3117 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5576 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1063 % / 0.3360 %
|
||
|
||
||T1||/||T2|| : 15.0020
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | 0.703883 |
|
||
| 3 7 | 1 1 | 24 | | -0.703883 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | -0.015782 |
|
||
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | 0.015782 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9957
|
||
|
||
|
||
Printed all single excitations greater than 0.199557
|
||
|
||
|
||
Printed all double excitations greater than 0.013302
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.9511 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2235 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2350 % / 0.5414 %
|
||
|
||
||T1||/||T2|| : 11.3043
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 17 | | -0.219947 |
|
||
| 5 1 | 1 2 | 7 | | 0.961571 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 2 3 2 2 | 8 8 | (-) 183 | 0.018710 |
|
||
| 7 1 3 1 | 1 2 1 2 | 15 7 | (+) 165 | 0.021342 |
|
||
| 7 1 3 1 | 1 2 1 2 | 15 7 | (-) 165 | -0.024249 |
|
||
| 1 1 5 1 | 1 2 1 2 | 17 7 | (+) 167 | 0.021342 |
|
||
| 1 1 5 1 | 1 2 1 2 | 17 7 | (-) 167 | -0.024249 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9876
|
||
|
||
|
||
Printed all single excitations greater than 0.199222
|
||
|
||
|
||
Printed all double excitations greater than 0.017624
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1368
|
||
Converging for 3 roots.
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9439721129 25.6867878477
|
||
2 1.2775951656 34.7651329158
|
||
3 1.6618763804 45.2219566953
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -196.418660862014093
|
||
@@ 6 2 -196.085037809320681
|
||
@@ 6 3 -195.700756594563700
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.6868 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8188 %
|
||
|
||
Double Excitation Contribution : 2.1812 %
|
||
|
||
||T1||/||T2|| : 6.6967
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 14 | | 0.983957 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 4 5 1 1 | 4 17 | 404 | -0.030396 |
|
||
| 1 5 5 6 | 1 1 1 1 | 17 13 | 317 | 0.032228 |
|
||
| 6 5 1 5 | 2 4 2 1 | 4 18 | 802 | 0.030840 |
|
||
| 5 5 2 5 | 6 4 1 1 | 10 18 | 808 | 0.060611 |
|
||
| 2 5 5 5 | 1 4 1 1 | 12 18 | 810 | 0.042896 |
|
||
| 4 5 7 5 | 1 3 1 1 | 19 17 | 798 | -0.032162 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9888
|
||
|
||
Printed all single excitations greater than 0.197807
|
||
|
||
Printed all double excitations greater than 0.029538
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.7651 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0435 %
|
||
|
||
Double Excitation Contribution : 1.9565 %
|
||
|
||
||T1||/||T2|| : 7.0790
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 15 | | 0.982144 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 5 5 1 1 | 5 17 | 405 | -0.029063 |
|
||
| 1 5 6 5 | 2 5 1 1 | 15 19 | 832 | 0.041258 |
|
||
| 1 5 6 5 | 4 5 1 1 | 17 19 | 834 | 0.028122 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9838
|
||
|
||
Printed all single excitations greater than 0.198034
|
||
|
||
Printed all double excitations greater than 0.027975
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 45.2220 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.5519 %
|
||
|
||
Double Excitation Contribution : 8.4481 %
|
||
|
||
||T1||/||T2|| : 3.2920
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 5 | | 0.949887 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.181681 |
|
||
| 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.098659 |
|
||
| 6 1 1 1 | 1 2 2 2 | 3 7 | 592 | 0.078979 |
|
||
| 5 1 2 1 | 1 2 1 2 | 5 7 | 594 | 0.058154 |
|
||
| 7 5 2 7 | 2 1 1 1 | 4 14 | 1287 | -0.061199 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9790
|
||
|
||
Printed all single excitations greater than 0.191366
|
||
|
||
Printed all double excitations greater than 0.058131
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2717
|
||
Converging for 3 roots.
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9352789323 25.4502343699
|
||
2 1.2240041023 33.3068459033
|
||
3 1.6440164956 44.7359645097
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -196.427354042630583
|
||
@@ 6 2 -196.138628872580114
|
||
@@ 6 3 -195.718616479300550
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.4502 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4350 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1198 % / 0.4453 %
|
||
|
||
||T1||/||T2|| : 13.2657
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 14 | | 0.993003 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 5 | 2 4 2 1 | 4 18 | (-) 802 | -0.016937 |
|
||
| 5 5 2 5 | 6 4 1 1 | 10 18 | (-) 808 | -0.025565 |
|
||
| 2 5 5 5 | 1 4 1 1 | 12 18 | (+) 810 | 0.015535 |
|
||
| 2 5 5 5 | 1 4 1 1 | 12 18 | (-) 810 | -0.022128 |
|
||
| 4 5 7 5 | 1 3 1 1 | 19 17 | (-) 798 | 0.016903 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9940
|
||
|
||
|
||
Printed all single excitations greater than 0.199434
|
||
|
||
|
||
Printed all double excitations greater than 0.015034
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.3068 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4140 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1574 % / 0.4286 %
|
||
|
||
||T1||/||T2|| : 13.0254
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 15 | | 0.979608 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 6 5 | 2 5 1 1 | 15 19 | (-) 832 | -0.019755 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9798
|
||
|
||
|
||
Printed all single excitations greater than 0.199413
|
||
|
||
|
||
Printed all double excitations greater than 0.015310
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 44.7360 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7127 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3418 % / 1.9456 %
|
||
|
||
||T1||/||T2|| : 6.5360
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 5 | | 0.971615 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.084168 |
|
||
| 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.052571 |
|
||
| 6 1 1 1 | 1 2 2 2 | 3 7 | (-) 592 | -0.039305 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9775
|
||
|
||
|
||
Printed all single excitations greater than 0.197699
|
||
|
||
|
||
Printed all double excitations greater than 0.030248
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1368
|
||
Converging for 3 roots.
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9439721129 25.6867878477
|
||
2 1.2775951656 34.7651329158
|
||
3 1.6618763804 45.2219566953
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -196.418660862014093
|
||
@@ 7 2 -196.085037809320653
|
||
@@ 7 3 -195.700756594563700
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.6868 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8188 %
|
||
|
||
Double Excitation Contribution : 2.1812 %
|
||
|
||
||T1||/||T2|| : 6.6967
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 15 | | 0.983957 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 8 5 6 | 2 1 1 1 | 18 13 | 318 | 0.032228 |
|
||
| 1 5 5 7 | 2 5 1 1 | 18 18 | 443 | -0.030396 |
|
||
| 5 5 3 5 | 2 5 1 1 | 7 19 | 1033 | -0.032162 |
|
||
| 5 5 3 5 | 4 5 1 1 | 9 19 | 1035 | 0.030840 |
|
||
| 1 5 7 5 | 1 5 1 1 | 15 19 | 1041 | 0.042896 |
|
||
| 1 5 7 5 | 3 5 1 1 | 17 19 | 1043 | 0.060611 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9888
|
||
|
||
Printed all single excitations greater than 0.197807
|
||
|
||
Printed all double excitations greater than 0.029538
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.7651 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0435 %
|
||
|
||
Double Excitation Contribution : 1.9565 %
|
||
|
||
||T1||/||T2|| : 7.0790
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 16 | | 0.982144 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 5 7 | 3 5 1 1 | 19 18 | 444 | -0.029063 |
|
||
| 7 6 1 6 | 1 1 1 1 | 1 21 | 1065 | 0.028122 |
|
||
| 7 6 1 6 | 1 1 2 1 | 3 21 | 1067 | 0.041258 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9838
|
||
|
||
Printed all single excitations greater than 0.198034
|
||
|
||
Printed all double excitations greater than 0.027975
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 45.2220 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.5519 %
|
||
|
||
Double Excitation Contribution : 8.4481 %
|
||
|
||
||T1||/||T2|| : 3.2920
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 6 | | 0.949887 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.181681 |
|
||
| 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.098659 |
|
||
| 5 1 3 1 | 3 3 1 2 | 8 8 | 825 | 0.058154 |
|
||
| 5 1 3 1 | 5 3 1 2 | 10 8 | 827 | 0.078979 |
|
||
| 3 5 6 6 | 1 5 1 1 | 8 17 | 1324 | -0.061199 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9790
|
||
|
||
Printed all single excitations greater than 0.191366
|
||
|
||
Printed all double excitations greater than 0.058131
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2717
|
||
Converging for 3 roots.
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9352789323 25.4502343699
|
||
2 1.2240041023 33.3068459033
|
||
3 1.6440164956 44.7359645097
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -196.427354042630583
|
||
@@ 7 2 -196.138628872580114
|
||
@@ 7 3 -195.718616479300550
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.4502 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4350 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1198 % / 0.4453 %
|
||
|
||
||T1||/||T2|| : 13.2657
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 15 | | 0.993003 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 1 6 | 1 2 1 1 | 1 9 | (+) 628 | -0.015535 |
|
||
| 5 5 3 5 | 2 5 1 1 | 7 19 | (-) 1033 | 0.016903 |
|
||
| 5 5 3 5 | 4 5 1 1 | 9 19 | (-) 1035 | -0.016937 |
|
||
| 1 5 7 5 | 1 5 1 1 | 15 19 | (-) 1041 | -0.022128 |
|
||
| 1 5 7 5 | 3 5 1 1 | 17 19 | (-) 1043 | -0.025565 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9940
|
||
|
||
|
||
Printed all single excitations greater than 0.199434
|
||
|
||
|
||
Printed all double excitations greater than 0.015034
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.3068 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4140 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1574 % / 0.4286 %
|
||
|
||
||T1||/||T2|| : 13.0254
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 16 | | 0.979608 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 6 | 1 1 2 1 | 3 21 | (-) 1067 | -0.019755 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9798
|
||
|
||
|
||
Printed all single excitations greater than 0.199413
|
||
|
||
|
||
Printed all double excitations greater than 0.015310
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 44.7360 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7127 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3418 % / 1.9456 %
|
||
|
||
||T1||/||T2|| : 6.5360
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 6 | | 0.971615 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.084168 |
|
||
| 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.052571 |
|
||
| 5 1 3 1 | 5 3 1 2 | 10 8 | (-) 827 | -0.039305 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9775
|
||
|
||
|
||
Printed all single excitations greater than 0.197699
|
||
|
||
|
||
Printed all double excitations greater than 0.030248
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1272
|
||
Converging for 3 roots.
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9630512357 26.2059571881
|
||
2 0.9634553809 26.2169545383
|
||
3 1.9072449424 51.8987749105
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -196.399581739230854
|
||
@@ 8 2 -196.399177594036900
|
||
@@ 8 3 -195.455388032504317
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.2060 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4666 %
|
||
|
||
Double Excitation Contribution : 1.5334 %
|
||
|
||
||T1||/||T2|| : 8.0135
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.700959 |
|
||
| 3 6 | 1 1 | 8 | | 0.700944 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | 0.029646 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | 0.029646 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9922
|
||
|
||
Printed all single excitations greater than 0.198461
|
||
|
||
Printed all double excitations greater than 0.024766
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.2170 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5064 %
|
||
|
||
Double Excitation Contribution : 1.4936 %
|
||
|
||
||T1||/||T2|| : 8.1210
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.700904 |
|
||
| 3 6 | 1 1 | 8 | | -0.700903 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | -0.029336 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | 0.029337 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9921
|
||
|
||
Printed all single excitations greater than 0.198501
|
||
|
||
Printed all double excitations greater than 0.024443
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 51.8988 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0434 %
|
||
|
||
Double Excitation Contribution : 99.9566 %
|
||
|
||
||T1||/||T2|| : 0.0208
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | -0.013058 |
|
||
| 3 6 | 1 1 | 8 | | 0.013057 |
|
||
| 6 3 | 1 1 | 5 | | 0.006524 |
|
||
| 7 2 | 1 1 | 3 | | -0.006521 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 6 7 | 1 1 1 1 | 14 14 | 536 | -0.699522 |
|
||
| 3 5 5 6 | 2 3 1 1 | 13 15 | 915 | 0.699546 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9895
|
||
|
||
Printed all single excitations greater than 0.004167
|
||
|
||
Printed all double excitations greater than 0.199957
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2533
|
||
Converging for 3 roots.
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9301883660 25.3117130148
|
||
2 0.9653901132 26.2696012827
|
||
3 1.8909519346 51.4554196137
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -196.432444608920548
|
||
@@ 8 2 -196.397242861720741
|
||
@@ 8 3 -195.471681040363364
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.3117 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5576 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1063 % / 0.3361 %
|
||
|
||
||T1||/||T2|| : 15.0015
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.703883 |
|
||
| 3 6 | 1 1 | 8 | | 0.703883 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | -0.014163 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | -0.014163 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9956
|
||
|
||
|
||
Printed all single excitations greater than 0.199557
|
||
|
||
|
||
Printed all double excitations greater than 0.013302
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.2696 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5126 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1202 % / 0.3671 %
|
||
|
||
||T1||/||T2|| : 14.2895
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.704470 |
|
||
| 3 6 | 1 1 | 8 | | -0.704470 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.014384 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | -0.014384 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9965
|
||
|
||
|
||
Printed all single excitations greater than 0.199512
|
||
|
||
|
||
Printed all double excitations greater than 0.013962
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 51.4554 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0211 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0843 % / 99.8946 %
|
||
|
||
||T1||/||T2|| : 0.0145
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.007334 |
|
||
| 3 6 | 1 1 | 8 | | 0.007334 |
|
||
| 6 3 | 1 1 | 5 | | -0.007114 |
|
||
| 7 2 | 1 1 | 3 | | -0.007114 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 6 7 | 1 1 1 1 | 14 14 | (-) 536 | 0.698594 |
|
||
| 3 5 5 6 | 2 3 1 1 | 13 15 | (-) 915 | 0.698594 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9881
|
||
|
||
|
||
Printed all single excitations greater than 0.002905
|
||
|
||
|
||
Printed all double excitations greater than 0.199979
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 24
|
||
Number of t2 amplitudes : 1517
|
||
Total number of amplitudes in ccsd : 1541
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -197.3626329749169770
|
||
Iter. 1: Coupled cluster CC3 energy : -197.3660795805555495
|
||
Iter. 2: Coupled cluster CC3 energy : -197.3659443021336699
|
||
Iter. 3: Coupled cluster CC3 energy : -197.3659717048861069
|
||
Iter. 4: Coupled cluster CC3 energy : -197.3659741168776236
|
||
Iter. 5: Coupled cluster CC3 energy : -197.3659737897651780
|
||
Iter. 6: Coupled cluster CC3 energy : -197.3659738157308539
|
||
Iter. 7: Coupled cluster CC3 energy : -197.3659738210316164
|
||
|
||
CC3 energy converged to within 0.10D-07 is -197.365973821032
|
||
Final 2-norm of the CC vector function: 2.24427827D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -197.0242133406
|
||
|
||
Total RSTAR energy: -197.3626329749
|
||
|
||
Total CC3 energy: -197.3659738210
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 1541
|
||
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= 1.628455
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.3224282869 35.9851042063
|
||
2 1.4649963883 39.8645795871
|
||
3 1.6114667823 43.8502417552
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -196.043545534081858
|
||
@@ 1 2 -195.900977432771953
|
||
@@ 1 3 -195.754507038714934
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.9851 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6383 %
|
||
|
||
Double Excitation Contribution : 1.3617 %
|
||
|
||
||T1||/||T2|| : 8.5111
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 21 | | -0.699427 |
|
||
| 7 7 | 1 1 | 23 | | 0.699427 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 6 6 | 1 1 1 1 | 21 21 | 231 | -0.026695 |
|
||
| 7 7 7 7 | 1 1 1 1 | 23 23 | 276 | 0.026695 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9899
|
||
|
||
Printed all single excitations greater than 0.198634
|
||
|
||
Printed all double excitations greater than 0.023338
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.8646 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8160 %
|
||
|
||
Double Excitation Contribution : 3.1840 %
|
||
|
||
||T1||/||T2|| : 5.5142
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 6 | | 0.269660 |
|
||
| 5 5 | 1 1 | 15 | | -0.422004 |
|
||
| 6 6 | 1 1 | 21 | | 0.584115 |
|
||
| 7 7 | 1 1 | 23 | | 0.584115 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.061929 |
|
||
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.061929 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9700
|
||
|
||
Printed all single excitations greater than 0.196790
|
||
|
||
Printed all double excitations greater than 0.035688
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 43.8502 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 74.6863 %
|
||
|
||
Double Excitation Contribution : 25.3137 %
|
||
|
||
||T1||/||T2|| : 1.7177
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 11 | | 0.208413 |
|
||
| 3 3 | 1 1 | 13 | | 0.208413 |
|
||
| 5 5 | 1 1 | 15 | | 0.688069 |
|
||
| 6 6 | 1 1 | 21 | | 0.298396 |
|
||
| 7 7 | 1 1 | 23 | | 0.298396 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.312272 |
|
||
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.312272 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9661
|
||
|
||
Printed all single excitations greater than 0.172842
|
||
|
||
Printed all double excitations greater than 0.100625
|
||
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= 1.611467
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.322424 35.984990
|
||
2 1.465009 39.864933
|
||
3 1.611734 43.857511
|
||
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= 1.611734
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.322424 35.984992
|
||
2 1.465009 39.864932
|
||
3 1.611732 43.857450
|
||
|
||
Converged root to diff. 0.000002 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -195.754242156113577
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.9850 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6383 %
|
||
|
||
Double Excitation Contribution : 1.3617 %
|
||
|
||
||T1||/||T2|| : 8.5111
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 21 | | -0.699427 |
|
||
| 7 7 | 1 1 | 23 | | 0.699427 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 6 6 | 1 1 1 1 | 21 21 | 231 | -0.026695 |
|
||
| 7 7 7 7 | 1 1 1 1 | 23 23 | 276 | 0.026695 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9899
|
||
|
||
Printed all single excitations greater than 0.198634
|
||
|
||
Printed all double excitations greater than 0.023338
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.8649 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8234 %
|
||
|
||
Double Excitation Contribution : 3.1766 %
|
||
|
||
||T1||/||T2|| : 5.5209
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 6 | | 0.269722 |
|
||
| 5 5 | 1 1 | 15 | | -0.422005 |
|
||
| 6 6 | 1 1 | 21 | | 0.584128 |
|
||
| 7 7 | 1 1 | 23 | | 0.584128 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.061687 |
|
||
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.061687 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9700
|
||
|
||
Printed all single excitations greater than 0.196798
|
||
|
||
Printed all double excitations greater than 0.035646
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 43.8574 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 75.0193 %
|
||
|
||
Double Excitation Contribution : 24.9807 %
|
||
|
||
||T1||/||T2|| : 1.7329
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 11 | | 0.208994 |
|
||
| 3 3 | 1 1 | 13 | | 0.208994 |
|
||
| 5 5 | 1 1 | 15 | | 0.689950 |
|
||
| 6 6 | 1 1 | 21 | | 0.298429 |
|
||
| 7 7 | 1 1 | 23 | | 0.298429 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.309833 |
|
||
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.309833 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9662
|
||
|
||
Printed all single excitations greater than 0.173227
|
||
|
||
Printed all double excitations greater than 0.099961
|
||
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= 1.465009
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.322408 35.984544
|
||
2 1.465113 39.867748
|
||
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= 1.465113
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.322408 35.984544
|
||
2 1.465113 39.867748
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -195.900860990118503
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.9845 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6407 %
|
||
|
||
Double Excitation Contribution : 1.3593 %
|
||
|
||
||T1||/||T2|| : 8.5185
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 21 | | -0.699435 |
|
||
| 7 7 | 1 1 | 23 | | 0.699435 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 6 6 | 1 1 1 1 | 21 21 | 231 | -0.026661 |
|
||
| 7 7 7 7 | 1 1 1 1 | 23 23 | 276 | 0.026661 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9899
|
||
|
||
Printed all single excitations greater than 0.198636
|
||
|
||
Printed all double excitations greater than 0.023318
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.8677 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8816 %
|
||
|
||
Double Excitation Contribution : 3.1184 %
|
||
|
||
||T1||/||T2|| : 5.5738
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 6 | | 0.270269 |
|
||
| 5 5 | 1 1 | 15 | | -0.422054 |
|
||
| 6 6 | 1 1 | 21 | | 0.584203 |
|
||
| 7 7 | 1 1 | 23 | | 0.584203 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.059764 |
|
||
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.059764 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9700
|
||
|
||
Printed all single excitations greater than 0.196857
|
||
|
||
Printed all double excitations greater than 0.035318
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.322408
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.322393 35.984143
|
||
|
||
Converged root to diff. 0.000015 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -196.043580847448339
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.9841 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6428 %
|
||
|
||
Double Excitation Contribution : 1.3572 %
|
||
|
||
||T1||/||T2|| : 8.5253
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 21 | | -0.699443 |
|
||
| 7 7 | 1 1 | 23 | | 0.699443 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 6 6 | 1 1 1 1 | 21 21 | 231 | -0.026628 |
|
||
| 7 7 7 7 | 1 1 1 1 | 23 23 | 276 | 0.026628 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9899
|
||
|
||
Printed all single excitations greater than 0.198638
|
||
|
||
Printed all double excitations greater than 0.023300
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3058
|
||
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= 1.511010
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.2065233428 32.8311702379
|
||
2 1.2699889895 34.5581583345
|
||
3 1.5158248364 41.2476920190
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -196.159450478278586
|
||
@@ 1 2 -196.095984831574327
|
||
@@ 1 3 -195.850148984605227
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.8312 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6834 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1288 % / 0.1877 %
|
||
|
||
||T1||/||T2|| : 17.7453
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 21 | | 0.675157 |
|
||
| 7 7 | 1 1 | 23 | | 0.675157 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 23 21 | (+) 274 | 0.014593 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9549
|
||
|
||
|
||
Printed all single excitations greater than 0.199683
|
||
|
||
|
||
Printed all double excitations greater than 0.011253
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.5582 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5778 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1058 % / 0.3163 %
|
||
|
||
||T1||/||T2|| : 15.3583
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 21 | | 0.697739 |
|
||
| 7 7 | 1 1 | 23 | | -0.697739 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 23 21 | (-) 274 | 0.018953 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9869
|
||
|
||
|
||
Printed all single excitations greater than 0.199577
|
||
|
||
|
||
Printed all double excitations greater than 0.012995
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 41.2477 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0820 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2237 % / 0.6943 %
|
||
|
||
||T1||/||T2|| : 10.3888
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 6 | | -0.511867 |
|
||
| 5 5 | 1 1 | 15 | | 0.817058 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 6 5 | 1 1 1 1 | 21 15 | (-) 225 | 0.023948 |
|
||
| 7 5 7 5 | 1 1 1 1 | 23 15 | (-) 268 | 0.023948 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9647
|
||
|
||
|
||
Printed all single excitations greater than 0.199080
|
||
|
||
|
||
Printed all double excitations greater than 0.019163
|
||
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= 1.515825
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.206526 32.831231
|
||
2 1.269991 34.558203
|
||
3 1.515834 41.247933
|
||
|
||
Converged root to diff. -0.000009 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -195.850140128435896
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.8312 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6834 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1288 % / 0.1877 %
|
||
|
||
||T1||/||T2|| : 17.7453
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 21 | | 0.675157 |
|
||
| 7 7 | 1 1 | 23 | | 0.675157 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 23 21 | (+) 274 | 0.014593 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9549
|
||
|
||
|
||
Printed all single excitations greater than 0.199683
|
||
|
||
|
||
Printed all double excitations greater than 0.011253
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.5582 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5778 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1058 % / 0.3163 %
|
||
|
||
||T1||/||T2|| : 15.3583
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 21 | | 0.697739 |
|
||
| 7 7 | 1 1 | 23 | | -0.697739 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 23 21 | (-) 274 | 0.018953 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9869
|
||
|
||
|
||
Printed all single excitations greater than 0.199577
|
||
|
||
|
||
Printed all double excitations greater than 0.012995
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 41.2479 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0820 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2237 % / 0.6943 %
|
||
|
||
||T1||/||T2|| : 10.3888
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 6 | | -0.511868 |
|
||
| 5 5 | 1 1 | 15 | | 0.817059 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 6 5 | 1 1 1 1 | 21 15 | (-) 225 | 0.023948 |
|
||
| 7 5 7 5 | 1 1 1 1 | 23 15 | (-) 268 | 0.023948 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9647
|
||
|
||
|
||
Printed all single excitations greater than 0.199080
|
||
|
||
|
||
Printed all double excitations greater than 0.019163
|
||
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= 1.269991
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.206454 32.829295
|
||
2 1.269956 34.557248
|
||
|
||
Converged root to diff. 0.000035 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -196.096018282101625
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.8293 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6842 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1285 % / 0.1873 %
|
||
|
||
||T1||/||T2|| : 17.7673
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 21 | | 0.675158 |
|
||
| 7 7 | 1 1 | 23 | | 0.675158 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 23 21 | (+) 274 | 0.014565 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9549
|
||
|
||
|
||
Printed all single excitations greater than 0.199684
|
||
|
||
|
||
Printed all double excitations greater than 0.011239
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.5572 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5788 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1056 % / 0.3156 %
|
||
|
||
||T1||/||T2|| : 15.3760
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 21 | | 0.697748 |
|
||
| 7 7 | 1 1 | 23 | | -0.697748 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 23 21 | (-) 274 | 0.018923 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9869
|
||
|
||
|
||
Printed all single excitations greater than 0.199578
|
||
|
||
|
||
Printed all double excitations greater than 0.012980
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.206454
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.206428 32.828587
|
||
|
||
Converged root to diff. 0.000026 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -196.159545394505756
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.8286 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6842 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1285 % / 0.1873 %
|
||
|
||
||T1||/||T2|| : 17.7673
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 21 | | 0.675158 |
|
||
| 7 7 | 1 1 | 23 | | 0.675158 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 23 21 | (+) 274 | 0.014565 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9549
|
||
|
||
|
||
Printed all single excitations greater than 0.199684
|
||
|
||
|
||
Printed all double excitations greater than 0.011239
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1368
|
||
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= 1.773694
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7575332544 20.6135284369
|
||
2 1.6867436870 45.8986305313
|
||
3 1.7722691524 48.2258968304
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -196.608440566645839
|
||
@@ 2 2 -195.679230134009089
|
||
@@ 2 3 -195.593704668596814
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.6135 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2900 %
|
||
|
||
Double Excitation Contribution : 2.7100 %
|
||
|
||
||T1||/||T2|| : 5.9917
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 13 | | 0.984557 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 5 2 1 1 | 9 16 | 294 | -0.037358 |
|
||
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | 0.068582 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | 0.055436 |
|
||
| 5 5 6 5 | 2 2 1 1 | 14 16 | 299 | -0.035713 |
|
||
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.062541 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9918
|
||
|
||
Printed all single excitations greater than 0.197271
|
||
|
||
Printed all double excitations greater than 0.032924
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 45.8986 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5699 %
|
||
|
||
Double Excitation Contribution : 2.4301 %
|
||
|
||
||T1||/||T2|| : 6.3364
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 3 | | 0.955755 |
|
||
| 5 6 | 2 1 | 14 | | 0.210213 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 3 4 1 1 | 7 4 | 64 | 0.033685 |
|
||
| 5 1 6 1 | 5 3 1 1 | 17 3 | 55 | 0.046618 |
|
||
| 5 7 2 3 | 4 2 1 1 | 8 16 | 958 | 0.033391 |
|
||
| 2 7 5 3 | 2 2 1 1 | 13 16 | 963 | 0.034487 |
|
||
| 1 7 6 3 | 4 1 1 1 | 17 15 | 948 | 0.046797 |
|
||
| 1 7 6 3 | 2 2 1 1 | 15 16 | 965 | 0.034544 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9832
|
||
|
||
Printed all single excitations greater than 0.197555
|
||
|
||
Printed all double excitations greater than 0.031178
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 48.2259 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5223 %
|
||
|
||
Double Excitation Contribution : 2.4777 %
|
||
|
||
||T1||/||T2|| : 6.2738
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 5 | | -0.216682 |
|
||
| 5 6 | 2 1 | 14 | | 0.932814 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | 0.057018 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9593
|
||
|
||
Printed all single excitations greater than 0.197507
|
||
|
||
Printed all double excitations greater than 0.031481
|
||
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= 1.772269
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.757530 20.613427
|
||
2 1.686743 45.898608
|
||
3 1.772270 48.225914
|
||
|
||
Converged root to diff. -0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -195.593704042617048
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.6134 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2900 %
|
||
|
||
Double Excitation Contribution : 2.7100 %
|
||
|
||
||T1||/||T2|| : 5.9917
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 13 | | 0.984557 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 5 2 1 1 | 9 16 | 294 | -0.037358 |
|
||
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | 0.068582 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | 0.055436 |
|
||
| 5 5 6 5 | 2 2 1 1 | 14 16 | 299 | -0.035713 |
|
||
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.062541 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9918
|
||
|
||
Printed all single excitations greater than 0.197271
|
||
|
||
Printed all double excitations greater than 0.032924
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 45.8986 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5699 %
|
||
|
||
Double Excitation Contribution : 2.4301 %
|
||
|
||
||T1||/||T2|| : 6.3364
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 3 | | 0.955756 |
|
||
| 5 6 | 2 1 | 14 | | 0.210210 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 3 4 1 1 | 7 4 | 64 | 0.033685 |
|
||
| 5 1 6 1 | 5 3 1 1 | 17 3 | 55 | 0.046618 |
|
||
| 5 7 2 3 | 4 2 1 1 | 8 16 | 958 | 0.033391 |
|
||
| 2 7 5 3 | 2 2 1 1 | 13 16 | 963 | 0.034487 |
|
||
| 1 7 6 3 | 4 1 1 1 | 17 15 | 948 | 0.046797 |
|
||
| 1 7 6 3 | 2 2 1 1 | 15 16 | 965 | 0.034544 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9832
|
||
|
||
Printed all single excitations greater than 0.197555
|
||
|
||
Printed all double excitations greater than 0.031178
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 48.2259 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5223 %
|
||
|
||
Double Excitation Contribution : 2.4777 %
|
||
|
||
||T1||/||T2|| : 6.2738
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 5 | | -0.216682 |
|
||
| 5 6 | 2 1 | 14 | | 0.932815 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | 0.057018 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9593
|
||
|
||
Printed all single excitations greater than 0.197507
|
||
|
||
Printed all double excitations greater than 0.031481
|
||
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= 1.686743
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.757331 20.608037
|
||
2 1.686706 45.897595
|
||
|
||
Converged root to diff. 0.000037 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -195.679268183908277
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.6080 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2980 %
|
||
|
||
Double Excitation Contribution : 2.7020 %
|
||
|
||
||T1||/||T2|| : 6.0008
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 13 | | 0.984599 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 5 2 1 1 | 9 16 | 294 | -0.037272 |
|
||
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | 0.068450 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | 0.055299 |
|
||
| 5 5 6 5 | 2 2 1 1 | 14 16 | 299 | -0.035662 |
|
||
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.062396 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9918
|
||
|
||
Printed all single excitations greater than 0.197280
|
||
|
||
Printed all double excitations greater than 0.032875
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 45.8976 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5741 %
|
||
|
||
Double Excitation Contribution : 2.4259 %
|
||
|
||
||T1||/||T2|| : 6.3420
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 3 | | 0.955798 |
|
||
| 5 6 | 2 1 | 14 | | 0.210147 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 3 4 1 1 | 7 4 | 64 | 0.033675 |
|
||
| 5 1 6 1 | 5 3 1 1 | 17 3 | 55 | 0.046594 |
|
||
| 5 7 2 3 | 4 2 1 1 | 8 16 | 958 | 0.033380 |
|
||
| 2 7 5 3 | 2 2 1 1 | 13 16 | 963 | 0.034477 |
|
||
| 1 7 6 3 | 4 1 1 1 | 17 15 | 948 | 0.046781 |
|
||
| 1 7 6 3 | 2 2 1 1 | 15 16 | 965 | 0.034535 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9832
|
||
|
||
Printed all single excitations greater than 0.197559
|
||
|
||
Printed all double excitations greater than 0.031151
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.757331
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.755696 20.563547
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.755696
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.755694 20.563477
|
||
|
||
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 -196.610279923193389
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.5635 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3655 %
|
||
|
||
Double Excitation Contribution : 2.6345 %
|
||
|
||
||T1||/||T2|| : 6.0793
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 13 | | 0.984950 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 5 2 1 1 | 9 16 | 294 | -0.036567 |
|
||
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | 0.067284 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | 0.054147 |
|
||
| 5 5 6 5 | 2 2 1 1 | 14 16 | 299 | -0.035231 |
|
||
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.061225 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9919
|
||
|
||
Printed all single excitations greater than 0.197348
|
||
|
||
Printed all double excitations greater than 0.032462
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2717
|
||
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= 1.709491
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7219242200 19.6445573197
|
||
2 1.6471201482 44.8204191926
|
||
3 1.7079019136 46.4743751644
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -196.644049601073959
|
||
@@ 2 2 -195.718853672834399
|
||
@@ 2 3 -195.658071907413841
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.6446 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2144 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2013 % / 0.5843 %
|
||
|
||
||T1||/||T2|| : 11.2381
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 13 | | 0.991999 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 5 2 1 1 | 9 16 | (-) 294 | 0.018367 |
|
||
| 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | -0.033971 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | (+) 311 | 0.024143 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | -0.027822 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9934
|
||
|
||
|
||
Printed all single excitations greater than 0.199213
|
||
|
||
|
||
Printed all double excitations greater than 0.017727
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 44.8204 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3426 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1300 % / 0.5273 %
|
||
|
||
||T1||/||T2|| : 12.2932
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 3 | | 0.914570 |
|
||
| 5 6 | 2 1 | 14 | | -0.333924 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 3 4 1 1 | 7 4 | (-) 64 | -0.016293 |
|
||
| 2 7 5 3 | 2 2 1 1 | 13 16 | (-) 963 | -0.016221 |
|
||
| 1 7 6 3 | 4 1 1 1 | 17 15 | (-) 948 | -0.018419 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9741
|
||
|
||
|
||
Printed all single excitations greater than 0.199342
|
||
|
||
|
||
Printed all double excitations greater than 0.016216
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 46.4744 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2525 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1627 % / 0.5847 %
|
||
|
||
||T1||/||T2|| : 11.5234
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 3 | | 0.338582 |
|
||
| 5 6 | 2 1 | 14 | | 0.924355 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | -0.018837 |
|
||
| 5 1 2 5 | 3 3 1 1 | 7 19 | (-) 1014 | 0.019516 |
|
||
| 1 1 6 5 | 3 3 1 1 | 16 19 | (-) 1023 | 0.018337 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9850
|
||
|
||
|
||
Printed all single excitations greater than 0.199251
|
||
|
||
|
||
Printed all double excitations greater than 0.017291
|
||
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= 1.707902
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.721919 19.644421
|
||
2 1.647119 44.820389
|
||
3 1.707902 46.474382
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -195.658071641039413
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.6444 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2144 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2013 % / 0.5843 %
|
||
|
||
||T1||/||T2|| : 11.2381
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 13 | | 0.991999 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 5 2 1 1 | 9 16 | (-) 294 | 0.018367 |
|
||
| 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | -0.033971 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | (+) 311 | 0.024143 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | -0.027822 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9934
|
||
|
||
|
||
Printed all single excitations greater than 0.199213
|
||
|
||
|
||
Printed all double excitations greater than 0.017727
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 44.8204 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3426 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1300 % / 0.5273 %
|
||
|
||
||T1||/||T2|| : 12.2932
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 3 | | 0.914573 |
|
||
| 5 6 | 2 1 | 14 | | -0.333915 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 3 4 1 1 | 7 4 | (-) 64 | -0.016293 |
|
||
| 2 7 5 3 | 2 2 1 1 | 13 16 | (-) 963 | -0.016221 |
|
||
| 1 7 6 3 | 4 1 1 1 | 17 15 | (-) 948 | -0.018419 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9741
|
||
|
||
|
||
Printed all single excitations greater than 0.199342
|
||
|
||
|
||
Printed all double excitations greater than 0.016216
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 46.4744 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2525 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1627 % / 0.5847 %
|
||
|
||
||T1||/||T2|| : 11.5234
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 3 | | 0.338572 |
|
||
| 5 6 | 2 1 | 14 | | 0.924358 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | -0.018837 |
|
||
| 5 1 2 5 | 3 3 1 1 | 7 19 | (-) 1014 | 0.019516 |
|
||
| 1 1 6 5 | 3 3 1 1 | 16 19 | (-) 1023 | 0.018337 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9850
|
||
|
||
|
||
Printed all single excitations greater than 0.199251
|
||
|
||
|
||
Printed all double excitations greater than 0.017291
|
||
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= 1.647119
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.721781 19.640648
|
||
2 1.647100 44.819876
|
||
|
||
Converged root to diff. 0.000019 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -195.718873635111436
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.6406 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2160 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2008 % / 0.5832 %
|
||
|
||
||T1||/||T2|| : 11.2491
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 13 | | 0.992009 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 5 2 1 1 | 9 16 | (-) 294 | 0.018339 |
|
||
| 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | -0.033931 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | (+) 311 | 0.024101 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | -0.027783 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9934
|
||
|
||
|
||
Printed all single excitations greater than 0.199214
|
||
|
||
|
||
Printed all double excitations greater than 0.017709
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 44.8199 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3432 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1299 % / 0.5269 %
|
||
|
||
||T1||/||T2|| : 12.2989
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 3 | | 0.914587 |
|
||
| 5 6 | 2 1 | 14 | | -0.333900 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 3 4 1 1 | 7 4 | (-) 64 | -0.016288 |
|
||
| 2 7 5 3 | 2 2 1 1 | 13 16 | (-) 963 | -0.016216 |
|
||
| 1 7 6 3 | 4 1 1 1 | 17 15 | (-) 948 | -0.018412 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9741
|
||
|
||
|
||
Printed all single excitations greater than 0.199342
|
||
|
||
|
||
Printed all double excitations greater than 0.016208
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.721781
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.720125 19.595591
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.720125
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.720122 19.595503
|
||
|
||
Converged root to diff. 0.000003 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -196.645852296701264
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5955 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2351 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1959 % / 0.5690 %
|
||
|
||
||T1||/||T2|| : 11.3899
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 13 | | 0.992123 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 5 2 1 1 | 9 16 | (-) 294 | 0.017981 |
|
||
| 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | -0.033337 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | (+) 311 | 0.023552 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | -0.027240 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9935
|
||
|
||
|
||
Printed all single excitations greater than 0.199234
|
||
|
||
|
||
Printed all double excitations greater than 0.017492
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1368
|
||
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= 1.773694
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7575332544 20.6135284369
|
||
2 1.6867436870 45.8986305313
|
||
3 1.7722691524 48.2258968304
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -196.608440566645839
|
||
@@ 3 2 -195.679230134009117
|
||
@@ 3 3 -195.593704668596814
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.6135 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2900 %
|
||
|
||
Double Excitation Contribution : 2.7100 %
|
||
|
||
||T1||/||T2|| : 5.9917
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 14 | | 0.984557 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 4 1 1 | 2 18 | 325 | -0.035713 |
|
||
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.062541 |
|
||
| 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | 0.055436 |
|
||
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | 0.068582 |
|
||
| 5 5 7 5 | 1 3 1 1 | 14 17 | 318 | -0.037358 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9918
|
||
|
||
Printed all single excitations greater than 0.197271
|
||
|
||
Printed all double excitations greater than 0.032924
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 45.8986 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5699 %
|
||
|
||
Double Excitation Contribution : 2.4301 %
|
||
|
||
||T1||/||T2|| : 6.3364
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 3 | | 0.955755 |
|
||
| 5 7 | 2 1 | 15 | | 0.210213 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 2 4 1 1 | 7 4 | 64 | 0.033685 |
|
||
| 5 1 7 1 | 4 3 1 1 | 17 3 | 55 | 0.046618 |
|
||
| 5 7 3 3 | 3 2 1 1 | 8 16 | 958 | 0.033391 |
|
||
| 3 7 5 3 | 2 2 1 1 | 13 16 | 963 | 0.034544 |
|
||
| 1 7 7 3 | 3 1 1 1 | 17 15 | 948 | 0.046797 |
|
||
| 1 7 7 3 | 1 2 1 1 | 15 16 | 965 | 0.034487 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9832
|
||
|
||
Printed all single excitations greater than 0.197555
|
||
|
||
Printed all double excitations greater than 0.031178
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 48.2259 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5223 %
|
||
|
||
Double Excitation Contribution : 2.4777 %
|
||
|
||
||T1||/||T2|| : 6.2738
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 6 | | -0.216682 |
|
||
| 5 7 | 2 1 | 15 | | 0.932814 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | 0.057018 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9593
|
||
|
||
Printed all single excitations greater than 0.197507
|
||
|
||
Printed all double excitations greater than 0.031481
|
||
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= 1.772269
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.757530 20.613427
|
||
2 1.686743 45.898608
|
||
3 1.772270 48.225914
|
||
|
||
Converged root to diff. -0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -195.593704042617048
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.6134 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2900 %
|
||
|
||
Double Excitation Contribution : 2.7100 %
|
||
|
||
||T1||/||T2|| : 5.9917
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 14 | | 0.984557 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 4 1 1 | 2 18 | 325 | -0.035713 |
|
||
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.062541 |
|
||
| 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | 0.055436 |
|
||
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | 0.068582 |
|
||
| 5 5 7 5 | 1 3 1 1 | 14 17 | 318 | -0.037358 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9918
|
||
|
||
Printed all single excitations greater than 0.197271
|
||
|
||
Printed all double excitations greater than 0.032924
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 45.8986 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5699 %
|
||
|
||
Double Excitation Contribution : 2.4301 %
|
||
|
||
||T1||/||T2|| : 6.3364
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 3 | | 0.955756 |
|
||
| 5 7 | 2 1 | 15 | | 0.210210 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 2 4 1 1 | 7 4 | 64 | 0.033685 |
|
||
| 5 1 7 1 | 4 3 1 1 | 17 3 | 55 | 0.046618 |
|
||
| 5 7 3 3 | 3 2 1 1 | 8 16 | 958 | 0.033391 |
|
||
| 3 7 5 3 | 2 2 1 1 | 13 16 | 963 | 0.034544 |
|
||
| 1 7 7 3 | 3 1 1 1 | 17 15 | 948 | 0.046797 |
|
||
| 1 7 7 3 | 1 2 1 1 | 15 16 | 965 | 0.034487 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9832
|
||
|
||
Printed all single excitations greater than 0.197555
|
||
|
||
Printed all double excitations greater than 0.031178
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 48.2259 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5223 %
|
||
|
||
Double Excitation Contribution : 2.4777 %
|
||
|
||
||T1||/||T2|| : 6.2738
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 6 | | -0.216682 |
|
||
| 5 7 | 2 1 | 15 | | 0.932815 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | 0.057018 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9593
|
||
|
||
Printed all single excitations greater than 0.197507
|
||
|
||
Printed all double excitations greater than 0.031481
|
||
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= 1.686743
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.757331 20.608037
|
||
2 1.686706 45.897595
|
||
|
||
Converged root to diff. 0.000037 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -195.679268183908277
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.6080 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2980 %
|
||
|
||
Double Excitation Contribution : 2.7020 %
|
||
|
||
||T1||/||T2|| : 6.0008
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 14 | | 0.984599 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 4 1 1 | 2 18 | 325 | -0.035662 |
|
||
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.062396 |
|
||
| 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | 0.055299 |
|
||
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | 0.068450 |
|
||
| 5 5 7 5 | 1 3 1 1 | 14 17 | 318 | -0.037272 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9918
|
||
|
||
Printed all single excitations greater than 0.197280
|
||
|
||
Printed all double excitations greater than 0.032875
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 45.8976 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5741 %
|
||
|
||
Double Excitation Contribution : 2.4259 %
|
||
|
||
||T1||/||T2|| : 6.3420
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 3 | | 0.955798 |
|
||
| 5 7 | 2 1 | 15 | | 0.210147 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 2 4 1 1 | 7 4 | 64 | 0.033675 |
|
||
| 5 1 7 1 | 4 3 1 1 | 17 3 | 55 | 0.046594 |
|
||
| 5 7 3 3 | 3 2 1 1 | 8 16 | 958 | 0.033380 |
|
||
| 3 7 5 3 | 2 2 1 1 | 13 16 | 963 | 0.034535 |
|
||
| 1 7 7 3 | 3 1 1 1 | 17 15 | 948 | 0.046781 |
|
||
| 1 7 7 3 | 1 2 1 1 | 15 16 | 965 | 0.034477 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9832
|
||
|
||
Printed all single excitations greater than 0.197559
|
||
|
||
Printed all double excitations greater than 0.031151
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.757331
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.755696 20.563547
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.755696
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.755694 20.563477
|
||
|
||
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 -196.610279923193389
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.5635 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3655 %
|
||
|
||
Double Excitation Contribution : 2.6345 %
|
||
|
||
||T1||/||T2|| : 6.0793
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 14 | | 0.984950 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 4 1 1 | 2 18 | 325 | -0.035231 |
|
||
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.061225 |
|
||
| 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | 0.054147 |
|
||
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | 0.067284 |
|
||
| 5 5 7 5 | 1 3 1 1 | 14 17 | 318 | -0.036567 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9919
|
||
|
||
Printed all single excitations greater than 0.197348
|
||
|
||
Printed all double excitations greater than 0.032462
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2717
|
||
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= 1.709491
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7219242200 19.6445573197
|
||
2 1.6471201482 44.8204191926
|
||
3 1.7079019136 46.4743751644
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -196.644049601073931
|
||
@@ 3 2 -195.718853672834427
|
||
@@ 3 3 -195.658071907413841
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.6446 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2144 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2013 % / 0.5843 %
|
||
|
||
||T1||/||T2|| : 11.2381
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 14 | | 0.991999 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | -0.027822 |
|
||
| 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | -0.033971 |
|
||
| 5 5 7 5 | 1 3 1 1 | 14 17 | (-) 318 | 0.018367 |
|
||
| 7 5 6 6 | 1 5 1 1 | 8 17 | (+) 640 | -0.024143 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9934
|
||
|
||
|
||
Printed all single excitations greater than 0.199213
|
||
|
||
|
||
Printed all double excitations greater than 0.017727
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 44.8204 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3426 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1300 % / 0.5273 %
|
||
|
||
||T1||/||T2|| : 12.2932
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 3 | | 0.914570 |
|
||
| 5 7 | 2 1 | 15 | | -0.333924 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 2 4 1 1 | 7 4 | (-) 64 | -0.016293 |
|
||
| 1 7 7 3 | 3 1 1 1 | 17 15 | (-) 948 | -0.018419 |
|
||
| 1 7 7 3 | 1 2 1 1 | 15 16 | (-) 965 | -0.016221 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9741
|
||
|
||
|
||
Printed all single excitations greater than 0.199342
|
||
|
||
|
||
Printed all double excitations greater than 0.016216
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 46.4744 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2525 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1627 % / 0.5847 %
|
||
|
||
||T1||/||T2|| : 11.5234
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 3 | | 0.338582 |
|
||
| 5 7 | 2 1 | 15 | | 0.924355 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | -0.018837 |
|
||
| 7 1 1 5 | 1 5 2 1 | 3 21 | (-) 1048 | 0.018337 |
|
||
| 5 1 3 5 | 6 4 1 1 | 11 20 | (-) 1037 | 0.019516 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9850
|
||
|
||
|
||
Printed all single excitations greater than 0.199251
|
||
|
||
|
||
Printed all double excitations greater than 0.017291
|
||
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= 1.707902
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.721919 19.644421
|
||
2 1.647119 44.820389
|
||
3 1.707902 46.474382
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -195.658071641039413
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.6444 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2144 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2013 % / 0.5843 %
|
||
|
||
||T1||/||T2|| : 11.2381
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 14 | | 0.991999 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | -0.027822 |
|
||
| 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | -0.033971 |
|
||
| 5 5 7 5 | 1 3 1 1 | 14 17 | (-) 318 | 0.018367 |
|
||
| 7 5 6 6 | 1 5 1 1 | 8 17 | (+) 640 | -0.024143 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9934
|
||
|
||
|
||
Printed all single excitations greater than 0.199213
|
||
|
||
|
||
Printed all double excitations greater than 0.017727
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 44.8204 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3426 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1300 % / 0.5273 %
|
||
|
||
||T1||/||T2|| : 12.2932
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 3 | | 0.914573 |
|
||
| 5 7 | 2 1 | 15 | | -0.333915 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 2 4 1 1 | 7 4 | (-) 64 | -0.016293 |
|
||
| 1 7 7 3 | 3 1 1 1 | 17 15 | (-) 948 | -0.018419 |
|
||
| 1 7 7 3 | 1 2 1 1 | 15 16 | (-) 965 | -0.016221 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9741
|
||
|
||
|
||
Printed all single excitations greater than 0.199342
|
||
|
||
|
||
Printed all double excitations greater than 0.016216
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 46.4744 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2525 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1627 % / 0.5847 %
|
||
|
||
||T1||/||T2|| : 11.5234
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 3 | | 0.338572 |
|
||
| 5 7 | 2 1 | 15 | | 0.924358 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | -0.018837 |
|
||
| 7 1 1 5 | 1 5 2 1 | 3 21 | (-) 1048 | 0.018337 |
|
||
| 5 1 3 5 | 6 4 1 1 | 11 20 | (-) 1037 | 0.019516 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9850
|
||
|
||
|
||
Printed all single excitations greater than 0.199251
|
||
|
||
|
||
Printed all double excitations greater than 0.017291
|
||
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= 1.647119
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.721781 19.640648
|
||
2 1.647100 44.819876
|
||
|
||
Converged root to diff. 0.000019 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -195.718873635111464
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.6406 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2160 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2008 % / 0.5832 %
|
||
|
||
||T1||/||T2|| : 11.2491
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 14 | | 0.992009 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | -0.027783 |
|
||
| 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | -0.033931 |
|
||
| 5 5 7 5 | 1 3 1 1 | 14 17 | (-) 318 | 0.018339 |
|
||
| 7 5 6 6 | 1 5 1 1 | 8 17 | (+) 640 | -0.024101 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9934
|
||
|
||
|
||
Printed all single excitations greater than 0.199214
|
||
|
||
|
||
Printed all double excitations greater than 0.017709
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 44.8199 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3432 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1299 % / 0.5269 %
|
||
|
||
||T1||/||T2|| : 12.2989
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 3 | | 0.914587 |
|
||
| 5 7 | 2 1 | 15 | | -0.333900 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 2 4 1 1 | 7 4 | (-) 64 | -0.016288 |
|
||
| 1 7 7 3 | 3 1 1 1 | 17 15 | (-) 948 | -0.018412 |
|
||
| 1 7 7 3 | 1 2 1 1 | 15 16 | (-) 965 | -0.016216 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9741
|
||
|
||
|
||
Printed all single excitations greater than 0.199342
|
||
|
||
|
||
Printed all double excitations greater than 0.016208
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.721781
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.720125 19.595591
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.720125
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.720122 19.595503
|
||
|
||
Converged root to diff. 0.000003 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -196.645852296701264
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5955 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2351 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1959 % / 0.5690 %
|
||
|
||
||T1||/||T2|| : 11.3899
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 14 | | 0.992123 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | -0.027240 |
|
||
| 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | -0.033337 |
|
||
| 5 5 7 5 | 1 3 1 1 | 14 17 | (-) 318 | 0.017981 |
|
||
| 7 5 6 6 | 1 5 1 1 | 8 17 | (+) 640 | -0.023552 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9935
|
||
|
||
|
||
Printed all single excitations greater than 0.199234
|
||
|
||
|
||
Printed all double excitations greater than 0.017492
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1272
|
||
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= 1.820104
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.3099048474 35.6443240810
|
||
2 1.3224561869 35.9858634013
|
||
3 1.6101230017 43.8136756256
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -196.056068973635860
|
||
@@ 4 2 -196.043517634177306
|
||
@@ 4 3 -195.755850819294722
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.6443 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5439 %
|
||
|
||
Double Excitation Contribution : 1.4561 %
|
||
|
||
||T1||/||T2|| : 8.2265
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 10 | | -0.697630 |
|
||
| 7 6 | 1 1 | 8 | | 0.697630 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 2 1 2 | 11 4 | 68 | -0.010538 |
|
||
| 8 2 6 1 | 1 1 1 2 | 13 3 | 51 | -0.007004 |
|
||
| 8 2 6 1 | 1 2 1 2 | 13 4 | 70 | -0.005500 |
|
||
| 5 2 7 1 | 2 2 1 2 | 15 4 | 72 | -0.005154 |
|
||
| 7 1 5 2 | 1 1 1 1 | 11 5 | 87 | -0.009811 |
|
||
| 7 1 5 2 | 1 2 1 1 | 11 6 | 106 | 0.005229 |
|
||
| 7 1 5 2 | 1 4 1 1 | 11 8 | 144 | 0.009811 |
|
||
| 8 1 6 2 | 1 1 1 1 | 13 5 | 89 | -0.005393 |
|
||
| 8 1 6 2 | 1 4 1 1 | 13 8 | 146 | 0.005393 |
|
||
| 5 1 7 2 | 2 1 1 1 | 15 5 | 91 | -0.006912 |
|
||
| 5 1 7 2 | 2 4 1 1 | 15 8 | 148 | 0.006912 |
|
||
| 3 6 1 5 | 2 1 2 1 | 4 11 | 194 | 0.010538 |
|
||
| 4 6 2 5 | 1 1 1 1 | 5 11 | 195 | -0.005229 |
|
||
| 1 6 3 5 | 2 1 1 1 | 7 11 | 197 | 0.009811 |
|
||
| 1 6 3 5 | 5 1 1 1 | 10 11 | 200 | 0.009811 |
|
||
| 8 6 6 5 | 1 1 1 1 | 13 11 | 203 | 0.011287 |
|
||
| 5 6 7 5 | 3 1 1 1 | 16 11 | 206 | -0.011629 |
|
||
| 5 6 7 5 | 6 1 1 1 | 19 11 | 209 | 0.011629 |
|
||
| 3 5 1 6 | 1 2 2 1 | 3 14 | 250 | 0.007004 |
|
||
| 3 5 1 6 | 2 2 2 1 | 4 14 | 251 | 0.005500 |
|
||
| 3 5 1 6 | 2 4 2 1 | 4 16 | 289 | 0.005154 |
|
||
| 1 5 3 6 | 2 2 1 1 | 7 14 | 254 | 0.005393 |
|
||
| 1 5 3 6 | 5 2 1 1 | 10 14 | 257 | 0.005393 |
|
||
| 1 5 3 6 | 2 4 1 1 | 7 16 | 292 | 0.006912 |
|
||
| 1 5 3 6 | 5 4 1 1 | 10 16 | 295 | 0.006912 |
|
||
| 7 5 5 6 | 1 1 1 1 | 11 13 | 239 | -0.011629 |
|
||
| 7 5 5 6 | 1 2 1 1 | 11 14 | 258 | -0.011287 |
|
||
| 7 5 5 6 | 1 5 1 1 | 11 17 | 315 | -0.011629 |
|
||
| 8 5 6 6 | 1 1 1 1 | 13 13 | 241 | -0.007260 |
|
||
| 8 5 6 6 | 1 5 1 1 | 13 17 | 317 | -0.007260 |
|
||
| 5 5 7 6 | 2 1 1 1 | 15 13 | 243 | -0.008227 |
|
||
| 5 5 7 6 | 3 2 1 1 | 16 14 | 263 | -0.007260 |
|
||
| 5 5 7 6 | 6 2 1 1 | 19 14 | 266 | 0.007260 |
|
||
| 5 5 7 6 | 3 4 1 1 | 16 16 | 301 | -0.008227 |
|
||
| 5 5 7 6 | 6 4 1 1 | 19 16 | 304 | 0.008227 |
|
||
| 5 5 7 6 | 2 5 1 1 | 15 17 | 319 | -0.008227 |
|
||
| 4 1 1 1 | 1 3 1 1 | 1 3 | 384 | 0.006120 |
|
||
| 4 1 1 1 | 1 5 1 1 | 1 5 | 406 | -0.005977 |
|
||
| 3 1 2 1 | 1 5 1 1 | 3 5 | 408 | 0.005977 |
|
||
| 2 1 3 1 | 1 2 1 2 | 5 7 | 432 | -0.005983 |
|
||
| 6 1 7 1 | 1 2 1 1 | 10 2 | 382 | -0.006120 |
|
||
| 8 2 5 2 | 1 1 1 1 | 7 11 | 478 | 0.005983 |
|
||
| 4 5 1 5 | 1 2 2 1 | 2 16 | 528 | 0.007636 |
|
||
| 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | 0.023304 |
|
||
| 3 5 2 5 | 1 3 1 1 | 3 17 | 540 | -0.014155 |
|
||
| 3 5 2 5 | 2 4 1 1 | 4 18 | 552 | 0.023304 |
|
||
| 2 5 3 5 | 2 2 1 1 | 6 16 | 532 | 0.006120 |
|
||
| 2 5 3 5 | 1 3 1 1 | 5 17 | 542 | -0.010427 |
|
||
| 8 5 5 5 | 1 3 1 1 | 7 17 | 544 | 0.013886 |
|
||
| 7 5 6 5 | 2 2 1 1 | 9 16 | 535 | -0.007860 |
|
||
| 7 5 6 5 | 2 3 1 1 | 9 17 | 546 | 0.004862 |
|
||
| 6 5 7 5 | 2 1 1 1 | 11 15 | 526 | -0.007636 |
|
||
| 6 5 7 5 | 1 2 1 1 | 10 16 | 536 | 0.011430 |
|
||
| 6 5 7 5 | 2 2 1 1 | 11 16 | 537 | 0.005977 |
|
||
| 6 5 7 5 | 1 3 1 1 | 10 17 | 547 | -0.007636 |
|
||
| 6 5 7 5 | 1 6 1 1 | 10 20 | 580 | 0.006120 |
|
||
| 4 6 1 6 | 1 1 2 1 | 2 21 | 583 | 0.007860 |
|
||
| 4 6 1 6 | 1 2 2 1 | 2 22 | 594 | -0.004862 |
|
||
| 3 6 2 6 | 1 1 1 1 | 3 21 | 584 | -0.011430 |
|
||
| 3 6 2 6 | 2 1 1 1 | 4 21 | 585 | 0.005977 |
|
||
| 3 6 2 6 | 1 2 1 1 | 3 22 | 595 | -0.007636 |
|
||
| 2 6 3 6 | 2 2 1 1 | 6 22 | 598 | -0.023304 |
|
||
| 8 6 5 6 | 1 1 1 1 | 7 21 | 588 | 0.010427 |
|
||
| 7 6 6 6 | 2 1 1 1 | 9 21 | 590 | 0.014155 |
|
||
| 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | -0.023304 |
|
||
| 6 6 7 6 | 2 1 1 1 | 11 21 | 592 | -0.013886 |
|
||
| 7 6 1 1 | 2 1 2 2 | 4 3 | 667 | 0.004951 |
|
||
| 7 6 1 1 | 1 2 2 2 | 3 4 | 685 | -0.004951 |
|
||
| 3 6 5 1 | 2 1 1 2 | 13 3 | 676 | 0.007910 |
|
||
| 1 6 7 1 | 2 1 1 1 | 16 1 | 641 | 0.006044 |
|
||
| 1 6 7 1 | 5 1 1 1 | 19 1 | 644 | 0.006044 |
|
||
| 1 6 7 1 | 1 1 1 2 | 15 3 | 678 | 0.005749 |
|
||
| 1 6 7 1 | 2 1 1 2 | 16 3 | 679 | 0.007960 |
|
||
| 1 6 7 1 | 5 1 1 2 | 19 3 | 682 | 0.007960 |
|
||
| 7 2 1 5 | 1 2 2 1 | 3 13 | 856 | -0.007910 |
|
||
| 1 2 7 5 | 1 2 1 1 | 15 13 | 868 | -0.005512 |
|
||
| 7 1 1 6 | 1 1 1 1 | 1 14 | 873 | -0.006044 |
|
||
| 7 1 1 6 | 1 1 2 1 | 3 14 | 875 | -0.007960 |
|
||
| 7 1 1 6 | 1 3 2 1 | 3 16 | 913 | -0.005749 |
|
||
| 7 1 1 6 | 1 4 1 1 | 1 17 | 930 | 0.006044 |
|
||
| 7 1 1 6 | 1 4 2 1 | 3 17 | 932 | 0.007960 |
|
||
| 3 1 5 6 | 2 3 1 1 | 13 16 | 923 | 0.005512 |
|
||
| 1 1 7 6 | 1 1 1 1 | 15 14 | 887 | -0.008606 |
|
||
| 1 1 7 6 | 2 3 1 1 | 16 16 | 926 | 0.008606 |
|
||
| 1 1 7 6 | 5 3 1 1 | 19 16 | 929 | 0.008606 |
|
||
| 1 1 7 6 | 1 4 1 1 | 15 17 | 944 | 0.008606 |
|
||
| 8 5 1 1 | 1 1 2 2 | 2 7 | 1054 | 0.013139 |
|
||
| 8 5 1 1 | 1 4 2 2 | 2 10 | 1087 | -0.006476 |
|
||
| 8 5 1 1 | 1 6 1 2 | 1 12 | 1108 | 0.012528 |
|
||
| 8 5 1 1 | 1 6 2 2 | 2 12 | 1109 | -0.012009 |
|
||
| 7 5 2 1 | 1 6 1 1 | 3 6 | 1044 | 0.013692 |
|
||
| 7 5 2 1 | 1 4 1 2 | 3 10 | 1088 | 0.009766 |
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | 1089 | -0.008589 |
|
||
| 7 5 2 1 | 1 5 1 2 | 3 11 | 1099 | -0.014336 |
|
||
| 7 5 2 1 | 1 6 1 2 | 3 12 | 1110 | 0.014046 |
|
||
| 7 5 2 1 | 2 6 1 2 | 4 12 | 1111 | -0.014267 |
|
||
| 6 5 3 1 | 2 1 1 2 | 6 7 | 1058 | -0.014046 |
|
||
| 6 5 3 1 | 1 5 1 2 | 5 11 | 1101 | -0.014336 |
|
||
| 4 5 5 1 | 1 5 1 1 | 7 5 | 1037 | 0.006476 |
|
||
| 4 5 5 1 | 1 1 1 2 | 7 7 | 1059 | 0.014267 |
|
||
| 3 5 6 1 | 1 5 1 1 | 8 5 | 1038 | -0.009766 |
|
||
| 3 5 6 1 | 2 5 1 1 | 9 5 | 1039 | 0.008589 |
|
||
| 3 5 6 1 | 1 6 1 1 | 8 6 | 1049 | 0.014336 |
|
||
| 3 5 6 1 | 1 1 1 2 | 8 7 | 1060 | -0.012528 |
|
||
| 3 5 6 1 | 2 1 1 2 | 9 7 | 1061 | 0.012009 |
|
||
| 3 5 6 1 | 2 4 1 2 | 9 10 | 1094 | -0.013692 |
|
||
| 3 5 6 1 | 1 5 1 2 | 8 11 | 1104 | -0.013139 |
|
||
| 2 5 7 1 | 1 6 1 1 | 10 6 | 1051 | 0.014336 |
|
||
| 8 1 1 5 | 1 1 1 1 | 1 17 | 1163 | -0.007433 |
|
||
| 8 1 1 5 | 1 1 2 1 | 2 17 | 1164 | 0.005359 |
|
||
| 8 1 1 5 | 1 2 1 1 | 1 18 | 1174 | 0.008500 |
|
||
| 8 1 1 5 | 1 3 2 1 | 2 19 | 1186 | 0.011735 |
|
||
| 7 1 2 5 | 1 2 1 1 | 3 18 | 1176 | 0.006982 |
|
||
| 6 1 3 5 | 2 2 1 1 | 6 18 | 1179 | 0.006818 |
|
||
| 4 1 5 5 | 1 1 1 1 | 7 17 | 1169 | 0.011070 |
|
||
| 4 1 5 5 | 1 5 1 1 | 7 21 | 1213 | 0.007433 |
|
||
| 3 1 6 5 | 1 5 1 1 | 8 21 | 1214 | -0.005359 |
|
||
| 2 1 7 5 | 2 2 1 1 | 11 18 | 1184 | 0.009677 |
|
||
| 8 2 1 6 | 1 1 2 1 | 2 22 | 1219 | -0.011070 |
|
||
| 8 2 1 6 | 1 2 1 1 | 1 23 | 1229 | -0.006818 |
|
||
| 6 2 3 6 | 2 2 1 1 | 6 23 | 1234 | -0.011735 |
|
||
| 4 2 5 6 | 1 1 1 1 | 7 22 | 1224 | -0.006982 |
|
||
| 3 2 6 6 | 2 1 1 1 | 9 22 | 1226 | -0.008500 |
|
||
| 3 2 6 6 | 1 2 1 1 | 8 23 | 1236 | -0.009677 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9928
|
||
|
||
Printed all single excitations greater than 0.198539
|
||
|
||
Printed all double excitations greater than 0.004827
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.9859 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4079 %
|
||
|
||
Double Excitation Contribution : 1.5921 %
|
||
|
||
||T1||/||T2|| : 7.8620
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 10 | | 0.698607 |
|
||
| 7 6 | 1 1 | 8 | | 0.698607 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | 0.030637 |
|
||
| 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | 0.030637 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9889
|
||
|
||
Printed all single excitations greater than 0.198402
|
||
|
||
Printed all double excitations greater than 0.025235
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 43.8137 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0125 %
|
||
|
||
Double Excitation Contribution : 99.9875 %
|
||
|
||
||T1||/||T2|| : 0.0112
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | -0.002543 |
|
||
| 3 2 | 1 1 | 3 | | -0.002543 |
|
||
| 6 7 | 1 1 | 10 | | 0.007412 |
|
||
| 7 6 | 1 1 | 8 | | 0.007412 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.951081 |
|
||
| 4 1 6 6 | 1 2 1 1 | 14 15 | 905 | -0.233311 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9793
|
||
|
||
Printed all single excitations greater than 0.002240
|
||
|
||
Printed all double excitations greater than 0.199987
|
||
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= 1.610123
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.309871 35.643417
|
||
2 1.322426 35.985034
|
||
3 1.621435 44.121484
|
||
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= 1.621435
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.309874 35.643486
|
||
2 1.322428 35.985099
|
||
3 1.620861 44.105865
|
||
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= 1.620861
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.309874 35.643482
|
||
2 1.322428 35.985096
|
||
3 1.620890 44.106660
|
||
|
||
Converged root to diff. -0.000029 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -195.745083831255243
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.6435 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5470 %
|
||
|
||
Double Excitation Contribution : 1.4530 %
|
||
|
||
||T1||/||T2|| : 8.2356
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 10 | | -0.697645 |
|
||
| 7 6 | 1 1 | 8 | | 0.697645 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 2 1 2 | 11 4 | 68 | -0.010536 |
|
||
| 8 2 6 1 | 1 1 1 2 | 13 3 | 51 | -0.006976 |
|
||
| 8 2 6 1 | 1 2 1 2 | 13 4 | 70 | -0.005496 |
|
||
| 5 2 7 1 | 2 2 1 2 | 15 4 | 72 | -0.005153 |
|
||
| 7 1 5 2 | 1 1 1 1 | 11 5 | 87 | -0.009808 |
|
||
| 7 1 5 2 | 1 2 1 1 | 11 6 | 106 | 0.005219 |
|
||
| 7 1 5 2 | 1 4 1 1 | 11 8 | 144 | 0.009808 |
|
||
| 8 1 6 2 | 1 1 1 1 | 13 5 | 89 | -0.005389 |
|
||
| 8 1 6 2 | 1 4 1 1 | 13 8 | 146 | 0.005389 |
|
||
| 5 1 7 2 | 2 1 1 1 | 15 5 | 91 | -0.006911 |
|
||
| 5 1 7 2 | 2 4 1 1 | 15 8 | 148 | 0.006911 |
|
||
| 3 6 1 5 | 2 1 2 1 | 4 11 | 194 | 0.010536 |
|
||
| 4 6 2 5 | 1 1 1 1 | 5 11 | 195 | -0.005219 |
|
||
| 1 6 3 5 | 2 1 1 1 | 7 11 | 197 | 0.009808 |
|
||
| 1 6 3 5 | 5 1 1 1 | 10 11 | 200 | 0.009808 |
|
||
| 8 6 6 5 | 1 1 1 1 | 13 11 | 203 | 0.011266 |
|
||
| 5 6 7 5 | 3 1 1 1 | 16 11 | 206 | -0.011626 |
|
||
| 5 6 7 5 | 6 1 1 1 | 19 11 | 209 | 0.011626 |
|
||
| 3 5 1 6 | 1 2 2 1 | 3 14 | 250 | 0.006976 |
|
||
| 3 5 1 6 | 2 2 2 1 | 4 14 | 251 | 0.005496 |
|
||
| 3 5 1 6 | 2 4 2 1 | 4 16 | 289 | 0.005153 |
|
||
| 1 5 3 6 | 2 2 1 1 | 7 14 | 254 | 0.005389 |
|
||
| 1 5 3 6 | 5 2 1 1 | 10 14 | 257 | 0.005389 |
|
||
| 1 5 3 6 | 2 4 1 1 | 7 16 | 292 | 0.006911 |
|
||
| 1 5 3 6 | 5 4 1 1 | 10 16 | 295 | 0.006911 |
|
||
| 7 5 5 6 | 1 1 1 1 | 11 13 | 239 | -0.011626 |
|
||
| 7 5 5 6 | 1 2 1 1 | 11 14 | 258 | -0.011266 |
|
||
| 7 5 5 6 | 1 5 1 1 | 11 17 | 315 | -0.011626 |
|
||
| 8 5 6 6 | 1 1 1 1 | 13 13 | 241 | -0.007255 |
|
||
| 8 5 6 6 | 1 5 1 1 | 13 17 | 317 | -0.007255 |
|
||
| 5 5 7 6 | 2 1 1 1 | 15 13 | 243 | -0.008225 |
|
||
| 5 5 7 6 | 3 2 1 1 | 16 14 | 263 | -0.007255 |
|
||
| 5 5 7 6 | 6 2 1 1 | 19 14 | 266 | 0.007255 |
|
||
| 5 5 7 6 | 3 4 1 1 | 16 16 | 301 | -0.008225 |
|
||
| 5 5 7 6 | 6 4 1 1 | 19 16 | 304 | 0.008225 |
|
||
| 5 5 7 6 | 2 5 1 1 | 15 17 | 319 | -0.008225 |
|
||
| 4 1 1 1 | 1 3 1 1 | 1 3 | 384 | 0.006117 |
|
||
| 4 1 1 1 | 1 5 1 1 | 1 5 | 406 | -0.005974 |
|
||
| 3 1 2 1 | 1 5 1 1 | 3 5 | 408 | 0.005974 |
|
||
| 2 1 3 1 | 1 2 1 2 | 5 7 | 432 | -0.005995 |
|
||
| 6 1 7 1 | 1 2 1 1 | 10 2 | 382 | -0.006117 |
|
||
| 8 2 5 2 | 1 1 1 1 | 7 11 | 478 | 0.005995 |
|
||
| 4 5 1 5 | 1 2 2 1 | 2 16 | 528 | 0.007633 |
|
||
| 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | 0.023259 |
|
||
| 3 5 2 5 | 1 3 1 1 | 3 17 | 540 | -0.014143 |
|
||
| 3 5 2 5 | 2 4 1 1 | 4 18 | 552 | 0.023259 |
|
||
| 2 5 3 5 | 2 2 1 1 | 6 16 | 532 | 0.006117 |
|
||
| 2 5 3 5 | 1 3 1 1 | 5 17 | 542 | -0.010417 |
|
||
| 8 5 5 5 | 1 3 1 1 | 7 17 | 544 | 0.013858 |
|
||
| 7 5 6 5 | 2 2 1 1 | 9 16 | 535 | -0.007853 |
|
||
| 7 5 6 5 | 2 3 1 1 | 9 17 | 546 | 0.004864 |
|
||
| 6 5 7 5 | 2 1 1 1 | 11 15 | 526 | -0.007633 |
|
||
| 6 5 7 5 | 1 2 1 1 | 10 16 | 536 | 0.011414 |
|
||
| 6 5 7 5 | 2 2 1 1 | 11 16 | 537 | 0.005974 |
|
||
| 6 5 7 5 | 1 3 1 1 | 10 17 | 547 | -0.007633 |
|
||
| 6 5 7 5 | 1 6 1 1 | 10 20 | 580 | 0.006117 |
|
||
| 4 6 1 6 | 1 1 2 1 | 2 21 | 583 | 0.007853 |
|
||
| 4 6 1 6 | 1 2 2 1 | 2 22 | 594 | -0.004864 |
|
||
| 3 6 2 6 | 1 1 1 1 | 3 21 | 584 | -0.011414 |
|
||
| 3 6 2 6 | 2 1 1 1 | 4 21 | 585 | 0.005974 |
|
||
| 3 6 2 6 | 1 2 1 1 | 3 22 | 595 | -0.007633 |
|
||
| 2 6 3 6 | 2 2 1 1 | 6 22 | 598 | -0.023259 |
|
||
| 8 6 5 6 | 1 1 1 1 | 7 21 | 588 | 0.010417 |
|
||
| 7 6 6 6 | 2 1 1 1 | 9 21 | 590 | 0.014143 |
|
||
| 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | -0.023259 |
|
||
| 6 6 7 6 | 2 1 1 1 | 11 21 | 592 | -0.013858 |
|
||
| 7 6 1 1 | 2 1 2 2 | 4 3 | 667 | 0.004951 |
|
||
| 7 6 1 1 | 1 2 2 2 | 3 4 | 685 | -0.004951 |
|
||
| 3 6 5 1 | 2 1 1 2 | 13 3 | 676 | 0.007907 |
|
||
| 1 6 7 1 | 2 1 1 1 | 16 1 | 641 | 0.006042 |
|
||
| 1 6 7 1 | 5 1 1 1 | 19 1 | 644 | 0.006042 |
|
||
| 1 6 7 1 | 1 1 1 2 | 15 3 | 678 | 0.005744 |
|
||
| 1 6 7 1 | 2 1 1 2 | 16 3 | 679 | 0.007955 |
|
||
| 1 6 7 1 | 5 1 1 2 | 19 3 | 682 | 0.007955 |
|
||
| 7 2 1 5 | 1 2 2 1 | 3 13 | 856 | -0.007907 |
|
||
| 1 2 7 5 | 1 2 1 1 | 15 13 | 868 | -0.005510 |
|
||
| 7 1 1 6 | 1 1 1 1 | 1 14 | 873 | -0.006042 |
|
||
| 7 1 1 6 | 1 1 2 1 | 3 14 | 875 | -0.007955 |
|
||
| 7 1 1 6 | 1 3 2 1 | 3 16 | 913 | -0.005744 |
|
||
| 7 1 1 6 | 1 4 1 1 | 1 17 | 930 | 0.006042 |
|
||
| 7 1 1 6 | 1 4 2 1 | 3 17 | 932 | 0.007955 |
|
||
| 3 1 5 6 | 2 3 1 1 | 13 16 | 923 | 0.005510 |
|
||
| 1 1 7 6 | 1 1 1 1 | 15 14 | 887 | -0.008599 |
|
||
| 1 1 7 6 | 2 3 1 1 | 16 16 | 926 | 0.008599 |
|
||
| 1 1 7 6 | 5 3 1 1 | 19 16 | 929 | 0.008599 |
|
||
| 1 1 7 6 | 1 4 1 1 | 15 17 | 944 | 0.008599 |
|
||
| 8 5 1 1 | 1 1 2 2 | 2 7 | 1054 | 0.013125 |
|
||
| 8 5 1 1 | 1 4 2 2 | 2 10 | 1087 | -0.006470 |
|
||
| 8 5 1 1 | 1 6 1 2 | 1 12 | 1108 | 0.012507 |
|
||
| 8 5 1 1 | 1 6 2 2 | 2 12 | 1109 | -0.012006 |
|
||
| 7 5 2 1 | 1 6 1 1 | 3 6 | 1044 | 0.013683 |
|
||
| 7 5 2 1 | 1 4 1 2 | 3 10 | 1088 | 0.009763 |
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | 1089 | -0.008589 |
|
||
| 7 5 2 1 | 1 5 1 2 | 3 11 | 1099 | -0.014319 |
|
||
| 7 5 2 1 | 1 6 1 2 | 3 12 | 1110 | 0.014027 |
|
||
| 7 5 2 1 | 2 6 1 2 | 4 12 | 1111 | -0.014264 |
|
||
| 6 5 3 1 | 2 1 1 2 | 6 7 | 1058 | -0.014027 |
|
||
| 6 5 3 1 | 1 5 1 2 | 5 11 | 1101 | -0.014319 |
|
||
| 4 5 5 1 | 1 5 1 1 | 7 5 | 1037 | 0.006470 |
|
||
| 4 5 5 1 | 1 1 1 2 | 7 7 | 1059 | 0.014264 |
|
||
| 3 5 6 1 | 1 5 1 1 | 8 5 | 1038 | -0.009763 |
|
||
| 3 5 6 1 | 2 5 1 1 | 9 5 | 1039 | 0.008589 |
|
||
| 3 5 6 1 | 1 6 1 1 | 8 6 | 1049 | 0.014319 |
|
||
| 3 5 6 1 | 1 1 1 2 | 8 7 | 1060 | -0.012507 |
|
||
| 3 5 6 1 | 2 1 1 2 | 9 7 | 1061 | 0.012006 |
|
||
| 3 5 6 1 | 2 4 1 2 | 9 10 | 1094 | -0.013683 |
|
||
| 3 5 6 1 | 1 5 1 2 | 8 11 | 1104 | -0.013125 |
|
||
| 2 5 7 1 | 1 6 1 1 | 10 6 | 1051 | 0.014319 |
|
||
| 8 1 1 5 | 1 1 1 1 | 1 17 | 1163 | -0.007428 |
|
||
| 8 1 1 5 | 1 1 2 1 | 2 17 | 1164 | 0.005358 |
|
||
| 8 1 1 5 | 1 2 1 1 | 1 18 | 1174 | 0.008459 |
|
||
| 8 1 1 5 | 1 3 2 1 | 2 19 | 1186 | 0.011728 |
|
||
| 7 1 2 5 | 1 2 1 1 | 3 18 | 1176 | 0.006939 |
|
||
| 6 1 3 5 | 2 2 1 1 | 6 18 | 1179 | 0.006788 |
|
||
| 4 1 5 5 | 1 1 1 1 | 7 17 | 1169 | 0.011056 |
|
||
| 4 1 5 5 | 1 5 1 1 | 7 21 | 1213 | 0.007428 |
|
||
| 3 1 6 5 | 1 5 1 1 | 8 21 | 1214 | -0.005358 |
|
||
| 2 1 7 5 | 2 2 1 1 | 11 18 | 1184 | 0.009672 |
|
||
| 8 2 1 6 | 1 1 2 1 | 2 22 | 1219 | -0.011056 |
|
||
| 8 2 1 6 | 1 2 1 1 | 1 23 | 1229 | -0.006788 |
|
||
| 6 2 3 6 | 2 2 1 1 | 6 23 | 1234 | -0.011728 |
|
||
| 4 2 5 6 | 1 1 1 1 | 7 22 | 1224 | -0.006939 |
|
||
| 3 2 6 6 | 2 1 1 1 | 9 22 | 1226 | -0.008459 |
|
||
| 3 2 6 6 | 1 2 1 1 | 8 23 | 1236 | -0.009672 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9928
|
||
|
||
Printed all single excitations greater than 0.198542
|
||
|
||
Printed all double excitations greater than 0.004822
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.9851 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4125 %
|
||
|
||
Double Excitation Contribution : 1.5875 %
|
||
|
||
||T1||/||T2|| : 7.8735
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 10 | | 0.698625 |
|
||
| 7 6 | 1 1 | 8 | | 0.698625 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | 0.030585 |
|
||
| 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | 0.030585 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9890
|
||
|
||
Printed all single excitations greater than 0.198406
|
||
|
||
Printed all double excitations greater than 0.025199
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 44.1067 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0135 %
|
||
|
||
Double Excitation Contribution : 99.9865 %
|
||
|
||
||T1||/||T2|| : 0.0116
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | -0.002650 |
|
||
| 3 2 | 1 1 | 3 | | -0.002650 |
|
||
| 6 7 | 1 1 | 10 | | 0.007701 |
|
||
| 7 6 | 1 1 | 8 | | 0.007701 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.950156 |
|
||
| 4 1 6 6 | 1 2 1 1 | 14 15 | 905 | -0.235187 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9789
|
||
|
||
Printed all single excitations greater than 0.002327
|
||
|
||
Printed all double excitations greater than 0.199986
|
||
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= 1.322428
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.309835 35.642418
|
||
2 1.322393 35.984152
|
||
|
||
Converged root to diff. 0.000035 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -196.043580515607800
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.6424 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5511 %
|
||
|
||
Double Excitation Contribution : 1.4489 %
|
||
|
||
||T1||/||T2|| : 8.2472
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 10 | | -0.697661 |
|
||
| 7 6 | 1 1 | 8 | | 0.697661 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 2 1 2 | 11 4 | 68 | -0.010531 |
|
||
| 8 2 6 1 | 1 1 1 2 | 13 3 | 51 | -0.006948 |
|
||
| 8 2 6 1 | 1 2 1 2 | 13 4 | 70 | -0.005490 |
|
||
| 5 2 7 1 | 2 2 1 2 | 15 4 | 72 | -0.005152 |
|
||
| 7 1 5 2 | 1 1 1 1 | 11 5 | 87 | -0.009804 |
|
||
| 7 1 5 2 | 1 2 1 1 | 11 6 | 106 | 0.005208 |
|
||
| 7 1 5 2 | 1 4 1 1 | 11 8 | 144 | 0.009804 |
|
||
| 8 1 6 2 | 1 1 1 1 | 13 5 | 89 | -0.005385 |
|
||
| 8 1 6 2 | 1 4 1 1 | 13 8 | 146 | 0.005385 |
|
||
| 5 1 7 2 | 2 1 1 1 | 15 5 | 91 | -0.006910 |
|
||
| 5 1 7 2 | 2 4 1 1 | 15 8 | 148 | 0.006910 |
|
||
| 3 6 1 5 | 2 1 2 1 | 4 11 | 194 | 0.010531 |
|
||
| 4 6 2 5 | 1 1 1 1 | 5 11 | 195 | -0.005208 |
|
||
| 1 6 3 5 | 2 1 1 1 | 7 11 | 197 | 0.009804 |
|
||
| 1 6 3 5 | 5 1 1 1 | 10 11 | 200 | 0.009804 |
|
||
| 8 6 6 5 | 1 1 1 1 | 13 11 | 203 | 0.011241 |
|
||
| 5 6 7 5 | 3 1 1 1 | 16 11 | 206 | -0.011622 |
|
||
| 5 6 7 5 | 6 1 1 1 | 19 11 | 209 | 0.011622 |
|
||
| 3 5 1 6 | 1 2 2 1 | 3 14 | 250 | 0.006948 |
|
||
| 3 5 1 6 | 2 2 2 1 | 4 14 | 251 | 0.005490 |
|
||
| 3 5 1 6 | 2 4 2 1 | 4 16 | 289 | 0.005152 |
|
||
| 1 5 3 6 | 2 2 1 1 | 7 14 | 254 | 0.005385 |
|
||
| 1 5 3 6 | 5 2 1 1 | 10 14 | 257 | 0.005385 |
|
||
| 1 5 3 6 | 2 4 1 1 | 7 16 | 292 | 0.006910 |
|
||
| 1 5 3 6 | 5 4 1 1 | 10 16 | 295 | 0.006910 |
|
||
| 7 5 5 6 | 1 1 1 1 | 11 13 | 239 | -0.011622 |
|
||
| 7 5 5 6 | 1 2 1 1 | 11 14 | 258 | -0.011241 |
|
||
| 7 5 5 6 | 1 5 1 1 | 11 17 | 315 | -0.011622 |
|
||
| 8 5 6 6 | 1 1 1 1 | 13 13 | 241 | -0.007248 |
|
||
| 8 5 6 6 | 1 5 1 1 | 13 17 | 317 | -0.007248 |
|
||
| 5 5 7 6 | 2 1 1 1 | 15 13 | 243 | -0.008224 |
|
||
| 5 5 7 6 | 3 2 1 1 | 16 14 | 263 | -0.007248 |
|
||
| 5 5 7 6 | 6 2 1 1 | 19 14 | 266 | 0.007248 |
|
||
| 5 5 7 6 | 3 4 1 1 | 16 16 | 301 | -0.008224 |
|
||
| 5 5 7 6 | 6 4 1 1 | 19 16 | 304 | 0.008224 |
|
||
| 5 5 7 6 | 2 5 1 1 | 15 17 | 319 | -0.008224 |
|
||
| 4 1 1 1 | 1 3 1 1 | 1 3 | 384 | 0.006113 |
|
||
| 4 1 1 1 | 1 5 1 1 | 1 5 | 406 | -0.005970 |
|
||
| 3 1 2 1 | 1 5 1 1 | 3 5 | 408 | 0.005970 |
|
||
| 2 1 3 1 | 1 2 1 2 | 5 7 | 432 | -0.006010 |
|
||
| 6 1 7 1 | 1 2 1 1 | 10 2 | 382 | -0.006113 |
|
||
| 8 2 5 2 | 1 1 1 1 | 7 11 | 478 | 0.006010 |
|
||
| 4 5 1 5 | 1 2 2 1 | 2 16 | 528 | 0.007629 |
|
||
| 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | 0.023204 |
|
||
| 3 5 2 5 | 1 3 1 1 | 3 17 | 540 | -0.014129 |
|
||
| 3 5 2 5 | 2 4 1 1 | 4 18 | 552 | 0.023204 |
|
||
| 2 5 3 5 | 2 2 1 1 | 6 16 | 532 | 0.006113 |
|
||
| 2 5 3 5 | 1 3 1 1 | 5 17 | 542 | -0.010409 |
|
||
| 8 5 5 5 | 1 3 1 1 | 7 17 | 544 | 0.013824 |
|
||
| 7 5 6 5 | 2 2 1 1 | 9 16 | 535 | -0.007846 |
|
||
| 7 5 6 5 | 2 3 1 1 | 9 17 | 546 | 0.004866 |
|
||
| 6 5 7 5 | 2 1 1 1 | 11 15 | 526 | -0.007629 |
|
||
| 6 5 7 5 | 1 2 1 1 | 10 16 | 536 | 0.011394 |
|
||
| 6 5 7 5 | 2 2 1 1 | 11 16 | 537 | 0.005970 |
|
||
| 6 5 7 5 | 1 3 1 1 | 10 17 | 547 | -0.007629 |
|
||
| 6 5 7 5 | 1 6 1 1 | 10 20 | 580 | 0.006113 |
|
||
| 4 6 1 6 | 1 1 2 1 | 2 21 | 583 | 0.007846 |
|
||
| 4 6 1 6 | 1 2 2 1 | 2 22 | 594 | -0.004866 |
|
||
| 3 6 2 6 | 1 1 1 1 | 3 21 | 584 | -0.011394 |
|
||
| 3 6 2 6 | 2 1 1 1 | 4 21 | 585 | 0.005970 |
|
||
| 3 6 2 6 | 1 2 1 1 | 3 22 | 595 | -0.007629 |
|
||
| 2 6 3 6 | 2 2 1 1 | 6 22 | 598 | -0.023204 |
|
||
| 8 6 5 6 | 1 1 1 1 | 7 21 | 588 | 0.010409 |
|
||
| 7 6 6 6 | 2 1 1 1 | 9 21 | 590 | 0.014129 |
|
||
| 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | -0.023204 |
|
||
| 6 6 7 6 | 2 1 1 1 | 11 21 | 592 | -0.013824 |
|
||
| 7 6 1 1 | 2 1 2 2 | 4 3 | 667 | 0.004951 |
|
||
| 7 6 1 1 | 1 2 2 2 | 3 4 | 685 | -0.004951 |
|
||
| 3 6 5 1 | 2 1 1 2 | 13 3 | 676 | 0.007903 |
|
||
| 1 6 7 1 | 2 1 1 1 | 16 1 | 641 | 0.006039 |
|
||
| 1 6 7 1 | 5 1 1 1 | 19 1 | 644 | 0.006039 |
|
||
| 1 6 7 1 | 1 1 1 2 | 15 3 | 678 | 0.005737 |
|
||
| 1 6 7 1 | 2 1 1 2 | 16 3 | 679 | 0.007950 |
|
||
| 1 6 7 1 | 5 1 1 2 | 19 3 | 682 | 0.007950 |
|
||
| 7 2 1 5 | 1 2 2 1 | 3 13 | 856 | -0.007903 |
|
||
| 1 2 7 5 | 1 2 1 1 | 15 13 | 868 | -0.005508 |
|
||
| 7 1 1 6 | 1 1 1 1 | 1 14 | 873 | -0.006039 |
|
||
| 7 1 1 6 | 1 1 2 1 | 3 14 | 875 | -0.007950 |
|
||
| 7 1 1 6 | 1 3 2 1 | 3 16 | 913 | -0.005737 |
|
||
| 7 1 1 6 | 1 4 1 1 | 1 17 | 930 | 0.006039 |
|
||
| 7 1 1 6 | 1 4 2 1 | 3 17 | 932 | 0.007950 |
|
||
| 3 1 5 6 | 2 3 1 1 | 13 16 | 923 | 0.005508 |
|
||
| 1 1 7 6 | 1 1 1 1 | 15 14 | 887 | -0.008589 |
|
||
| 1 1 7 6 | 2 3 1 1 | 16 16 | 926 | 0.008589 |
|
||
| 1 1 7 6 | 5 3 1 1 | 19 16 | 929 | 0.008589 |
|
||
| 1 1 7 6 | 1 4 1 1 | 15 17 | 944 | 0.008589 |
|
||
| 8 5 1 1 | 1 1 2 2 | 2 7 | 1054 | 0.013106 |
|
||
| 8 5 1 1 | 1 4 2 2 | 2 10 | 1087 | -0.006461 |
|
||
| 8 5 1 1 | 1 6 1 2 | 1 12 | 1108 | 0.012481 |
|
||
| 8 5 1 1 | 1 6 2 2 | 2 12 | 1109 | -0.011998 |
|
||
| 7 5 2 1 | 1 6 1 1 | 3 6 | 1044 | 0.013671 |
|
||
| 7 5 2 1 | 1 4 1 2 | 3 10 | 1088 | 0.009756 |
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | 1089 | -0.008586 |
|
||
| 7 5 2 1 | 1 5 1 2 | 3 11 | 1099 | -0.014300 |
|
||
| 7 5 2 1 | 1 6 1 2 | 3 12 | 1110 | 0.014002 |
|
||
| 7 5 2 1 | 2 6 1 2 | 4 12 | 1111 | -0.014255 |
|
||
| 6 5 3 1 | 2 1 1 2 | 6 7 | 1058 | -0.014002 |
|
||
| 6 5 3 1 | 1 5 1 2 | 5 11 | 1101 | -0.014300 |
|
||
| 4 5 5 1 | 1 5 1 1 | 7 5 | 1037 | 0.006461 |
|
||
| 4 5 5 1 | 1 1 1 2 | 7 7 | 1059 | 0.014255 |
|
||
| 3 5 6 1 | 1 5 1 1 | 8 5 | 1038 | -0.009756 |
|
||
| 3 5 6 1 | 2 5 1 1 | 9 5 | 1039 | 0.008586 |
|
||
| 3 5 6 1 | 1 6 1 1 | 8 6 | 1049 | 0.014300 |
|
||
| 3 5 6 1 | 1 1 1 2 | 8 7 | 1060 | -0.012481 |
|
||
| 3 5 6 1 | 2 1 1 2 | 9 7 | 1061 | 0.011998 |
|
||
| 3 5 6 1 | 2 4 1 2 | 9 10 | 1094 | -0.013671 |
|
||
| 3 5 6 1 | 1 5 1 2 | 8 11 | 1104 | -0.013106 |
|
||
| 2 5 7 1 | 1 6 1 1 | 10 6 | 1051 | 0.014300 |
|
||
| 8 1 1 5 | 1 1 1 1 | 1 17 | 1163 | -0.007421 |
|
||
| 8 1 1 5 | 1 1 2 1 | 2 17 | 1164 | 0.005357 |
|
||
| 8 1 1 5 | 1 2 1 1 | 1 18 | 1174 | 0.008404 |
|
||
| 8 1 1 5 | 1 3 2 1 | 2 19 | 1186 | 0.011720 |
|
||
| 7 1 2 5 | 1 2 1 1 | 3 18 | 1176 | 0.006883 |
|
||
| 6 1 3 5 | 2 2 1 1 | 6 18 | 1179 | 0.006749 |
|
||
| 4 1 5 5 | 1 1 1 1 | 7 17 | 1169 | 0.011036 |
|
||
| 4 1 5 5 | 1 5 1 1 | 7 21 | 1213 | 0.007421 |
|
||
| 3 1 6 5 | 1 5 1 1 | 8 21 | 1214 | -0.005357 |
|
||
| 2 1 7 5 | 2 2 1 1 | 11 18 | 1184 | 0.009667 |
|
||
| 8 2 1 6 | 1 1 2 1 | 2 22 | 1219 | -0.011036 |
|
||
| 8 2 1 6 | 1 2 1 1 | 1 23 | 1229 | -0.006749 |
|
||
| 6 2 3 6 | 2 2 1 1 | 6 23 | 1234 | -0.011720 |
|
||
| 4 2 5 6 | 1 1 1 1 | 7 22 | 1224 | -0.006883 |
|
||
| 3 2 6 6 | 2 1 1 1 | 9 22 | 1226 | -0.008404 |
|
||
| 3 2 6 6 | 1 2 1 1 | 8 23 | 1236 | -0.009667 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9928
|
||
|
||
Printed all single excitations greater than 0.198546
|
||
|
||
Printed all double excitations greater than 0.004815
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.9842 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4181 %
|
||
|
||
Double Excitation Contribution : 1.5819 %
|
||
|
||
||T1||/||T2|| : 7.8878
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 10 | | 0.698646 |
|
||
| 7 6 | 1 1 | 8 | | 0.698646 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | 0.030517 |
|
||
| 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | 0.030517 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9890
|
||
|
||
Printed all single excitations greater than 0.198412
|
||
|
||
Printed all double excitations greater than 0.025154
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.309835
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.309832 35.642352
|
||
|
||
Converged root to diff. 0.000002 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -196.056141447430974
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.6424 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5511 %
|
||
|
||
Double Excitation Contribution : 1.4489 %
|
||
|
||
||T1||/||T2|| : 8.2472
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 10 | | -0.697661 |
|
||
| 7 6 | 1 1 | 8 | | 0.697661 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 2 1 2 | 11 4 | 68 | -0.010531 |
|
||
| 8 2 6 1 | 1 1 1 2 | 13 3 | 51 | -0.006948 |
|
||
| 8 2 6 1 | 1 2 1 2 | 13 4 | 70 | -0.005490 |
|
||
| 5 2 7 1 | 2 2 1 2 | 15 4 | 72 | -0.005152 |
|
||
| 7 1 5 2 | 1 1 1 1 | 11 5 | 87 | -0.009804 |
|
||
| 7 1 5 2 | 1 2 1 1 | 11 6 | 106 | 0.005208 |
|
||
| 7 1 5 2 | 1 4 1 1 | 11 8 | 144 | 0.009804 |
|
||
| 8 1 6 2 | 1 1 1 1 | 13 5 | 89 | -0.005385 |
|
||
| 8 1 6 2 | 1 4 1 1 | 13 8 | 146 | 0.005385 |
|
||
| 5 1 7 2 | 2 1 1 1 | 15 5 | 91 | -0.006910 |
|
||
| 5 1 7 2 | 2 4 1 1 | 15 8 | 148 | 0.006910 |
|
||
| 3 6 1 5 | 2 1 2 1 | 4 11 | 194 | 0.010531 |
|
||
| 4 6 2 5 | 1 1 1 1 | 5 11 | 195 | -0.005208 |
|
||
| 1 6 3 5 | 2 1 1 1 | 7 11 | 197 | 0.009804 |
|
||
| 1 6 3 5 | 5 1 1 1 | 10 11 | 200 | 0.009804 |
|
||
| 8 6 6 5 | 1 1 1 1 | 13 11 | 203 | 0.011241 |
|
||
| 5 6 7 5 | 3 1 1 1 | 16 11 | 206 | -0.011622 |
|
||
| 5 6 7 5 | 6 1 1 1 | 19 11 | 209 | 0.011622 |
|
||
| 3 5 1 6 | 1 2 2 1 | 3 14 | 250 | 0.006948 |
|
||
| 3 5 1 6 | 2 2 2 1 | 4 14 | 251 | 0.005490 |
|
||
| 3 5 1 6 | 2 4 2 1 | 4 16 | 289 | 0.005152 |
|
||
| 1 5 3 6 | 2 2 1 1 | 7 14 | 254 | 0.005385 |
|
||
| 1 5 3 6 | 5 2 1 1 | 10 14 | 257 | 0.005385 |
|
||
| 1 5 3 6 | 2 4 1 1 | 7 16 | 292 | 0.006910 |
|
||
| 1 5 3 6 | 5 4 1 1 | 10 16 | 295 | 0.006910 |
|
||
| 7 5 5 6 | 1 1 1 1 | 11 13 | 239 | -0.011622 |
|
||
| 7 5 5 6 | 1 2 1 1 | 11 14 | 258 | -0.011241 |
|
||
| 7 5 5 6 | 1 5 1 1 | 11 17 | 315 | -0.011622 |
|
||
| 8 5 6 6 | 1 1 1 1 | 13 13 | 241 | -0.007248 |
|
||
| 8 5 6 6 | 1 5 1 1 | 13 17 | 317 | -0.007248 |
|
||
| 5 5 7 6 | 2 1 1 1 | 15 13 | 243 | -0.008224 |
|
||
| 5 5 7 6 | 3 2 1 1 | 16 14 | 263 | -0.007248 |
|
||
| 5 5 7 6 | 6 2 1 1 | 19 14 | 266 | 0.007248 |
|
||
| 5 5 7 6 | 3 4 1 1 | 16 16 | 301 | -0.008224 |
|
||
| 5 5 7 6 | 6 4 1 1 | 19 16 | 304 | 0.008224 |
|
||
| 5 5 7 6 | 2 5 1 1 | 15 17 | 319 | -0.008224 |
|
||
| 4 1 1 1 | 1 3 1 1 | 1 3 | 384 | 0.006113 |
|
||
| 4 1 1 1 | 1 5 1 1 | 1 5 | 406 | -0.005970 |
|
||
| 3 1 2 1 | 1 5 1 1 | 3 5 | 408 | 0.005970 |
|
||
| 2 1 3 1 | 1 2 1 2 | 5 7 | 432 | -0.006010 |
|
||
| 6 1 7 1 | 1 2 1 1 | 10 2 | 382 | -0.006113 |
|
||
| 8 2 5 2 | 1 1 1 1 | 7 11 | 478 | 0.006010 |
|
||
| 4 5 1 5 | 1 2 2 1 | 2 16 | 528 | 0.007629 |
|
||
| 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | 0.023204 |
|
||
| 3 5 2 5 | 1 3 1 1 | 3 17 | 540 | -0.014129 |
|
||
| 3 5 2 5 | 2 4 1 1 | 4 18 | 552 | 0.023204 |
|
||
| 2 5 3 5 | 2 2 1 1 | 6 16 | 532 | 0.006113 |
|
||
| 2 5 3 5 | 1 3 1 1 | 5 17 | 542 | -0.010409 |
|
||
| 8 5 5 5 | 1 3 1 1 | 7 17 | 544 | 0.013824 |
|
||
| 7 5 6 5 | 2 2 1 1 | 9 16 | 535 | -0.007846 |
|
||
| 7 5 6 5 | 2 3 1 1 | 9 17 | 546 | 0.004866 |
|
||
| 6 5 7 5 | 2 1 1 1 | 11 15 | 526 | -0.007629 |
|
||
| 6 5 7 5 | 1 2 1 1 | 10 16 | 536 | 0.011394 |
|
||
| 6 5 7 5 | 2 2 1 1 | 11 16 | 537 | 0.005970 |
|
||
| 6 5 7 5 | 1 3 1 1 | 10 17 | 547 | -0.007629 |
|
||
| 6 5 7 5 | 1 6 1 1 | 10 20 | 580 | 0.006113 |
|
||
| 4 6 1 6 | 1 1 2 1 | 2 21 | 583 | 0.007846 |
|
||
| 4 6 1 6 | 1 2 2 1 | 2 22 | 594 | -0.004866 |
|
||
| 3 6 2 6 | 1 1 1 1 | 3 21 | 584 | -0.011394 |
|
||
| 3 6 2 6 | 2 1 1 1 | 4 21 | 585 | 0.005970 |
|
||
| 3 6 2 6 | 1 2 1 1 | 3 22 | 595 | -0.007629 |
|
||
| 2 6 3 6 | 2 2 1 1 | 6 22 | 598 | -0.023204 |
|
||
| 8 6 5 6 | 1 1 1 1 | 7 21 | 588 | 0.010409 |
|
||
| 7 6 6 6 | 2 1 1 1 | 9 21 | 590 | 0.014129 |
|
||
| 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | -0.023204 |
|
||
| 6 6 7 6 | 2 1 1 1 | 11 21 | 592 | -0.013824 |
|
||
| 7 6 1 1 | 2 1 2 2 | 4 3 | 667 | 0.004951 |
|
||
| 7 6 1 1 | 1 2 2 2 | 3 4 | 685 | -0.004951 |
|
||
| 3 6 5 1 | 2 1 1 2 | 13 3 | 676 | 0.007903 |
|
||
| 1 6 7 1 | 2 1 1 1 | 16 1 | 641 | 0.006039 |
|
||
| 1 6 7 1 | 5 1 1 1 | 19 1 | 644 | 0.006039 |
|
||
| 1 6 7 1 | 1 1 1 2 | 15 3 | 678 | 0.005737 |
|
||
| 1 6 7 1 | 2 1 1 2 | 16 3 | 679 | 0.007950 |
|
||
| 1 6 7 1 | 5 1 1 2 | 19 3 | 682 | 0.007950 |
|
||
| 7 2 1 5 | 1 2 2 1 | 3 13 | 856 | -0.007903 |
|
||
| 1 2 7 5 | 1 2 1 1 | 15 13 | 868 | -0.005508 |
|
||
| 7 1 1 6 | 1 1 1 1 | 1 14 | 873 | -0.006039 |
|
||
| 7 1 1 6 | 1 1 2 1 | 3 14 | 875 | -0.007950 |
|
||
| 7 1 1 6 | 1 3 2 1 | 3 16 | 913 | -0.005737 |
|
||
| 7 1 1 6 | 1 4 1 1 | 1 17 | 930 | 0.006039 |
|
||
| 7 1 1 6 | 1 4 2 1 | 3 17 | 932 | 0.007950 |
|
||
| 3 1 5 6 | 2 3 1 1 | 13 16 | 923 | 0.005508 |
|
||
| 1 1 7 6 | 1 1 1 1 | 15 14 | 887 | -0.008589 |
|
||
| 1 1 7 6 | 2 3 1 1 | 16 16 | 926 | 0.008589 |
|
||
| 1 1 7 6 | 5 3 1 1 | 19 16 | 929 | 0.008589 |
|
||
| 1 1 7 6 | 1 4 1 1 | 15 17 | 944 | 0.008589 |
|
||
| 8 5 1 1 | 1 1 2 2 | 2 7 | 1054 | 0.013106 |
|
||
| 8 5 1 1 | 1 4 2 2 | 2 10 | 1087 | -0.006461 |
|
||
| 8 5 1 1 | 1 6 1 2 | 1 12 | 1108 | 0.012481 |
|
||
| 8 5 1 1 | 1 6 2 2 | 2 12 | 1109 | -0.011998 |
|
||
| 7 5 2 1 | 1 6 1 1 | 3 6 | 1044 | 0.013671 |
|
||
| 7 5 2 1 | 1 4 1 2 | 3 10 | 1088 | 0.009756 |
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | 1089 | -0.008586 |
|
||
| 7 5 2 1 | 1 5 1 2 | 3 11 | 1099 | -0.014300 |
|
||
| 7 5 2 1 | 1 6 1 2 | 3 12 | 1110 | 0.014002 |
|
||
| 7 5 2 1 | 2 6 1 2 | 4 12 | 1111 | -0.014255 |
|
||
| 6 5 3 1 | 2 1 1 2 | 6 7 | 1058 | -0.014002 |
|
||
| 6 5 3 1 | 1 5 1 2 | 5 11 | 1101 | -0.014300 |
|
||
| 4 5 5 1 | 1 5 1 1 | 7 5 | 1037 | 0.006461 |
|
||
| 4 5 5 1 | 1 1 1 2 | 7 7 | 1059 | 0.014255 |
|
||
| 3 5 6 1 | 1 5 1 1 | 8 5 | 1038 | -0.009756 |
|
||
| 3 5 6 1 | 2 5 1 1 | 9 5 | 1039 | 0.008586 |
|
||
| 3 5 6 1 | 1 6 1 1 | 8 6 | 1049 | 0.014300 |
|
||
| 3 5 6 1 | 1 1 1 2 | 8 7 | 1060 | -0.012481 |
|
||
| 3 5 6 1 | 2 1 1 2 | 9 7 | 1061 | 0.011998 |
|
||
| 3 5 6 1 | 2 4 1 2 | 9 10 | 1094 | -0.013671 |
|
||
| 3 5 6 1 | 1 5 1 2 | 8 11 | 1104 | -0.013106 |
|
||
| 2 5 7 1 | 1 6 1 1 | 10 6 | 1051 | 0.014300 |
|
||
| 8 1 1 5 | 1 1 1 1 | 1 17 | 1163 | -0.007421 |
|
||
| 8 1 1 5 | 1 1 2 1 | 2 17 | 1164 | 0.005357 |
|
||
| 8 1 1 5 | 1 2 1 1 | 1 18 | 1174 | 0.008404 |
|
||
| 8 1 1 5 | 1 3 2 1 | 2 19 | 1186 | 0.011720 |
|
||
| 7 1 2 5 | 1 2 1 1 | 3 18 | 1176 | 0.006883 |
|
||
| 6 1 3 5 | 2 2 1 1 | 6 18 | 1179 | 0.006749 |
|
||
| 4 1 5 5 | 1 1 1 1 | 7 17 | 1169 | 0.011036 |
|
||
| 4 1 5 5 | 1 5 1 1 | 7 21 | 1213 | 0.007421 |
|
||
| 3 1 6 5 | 1 5 1 1 | 8 21 | 1214 | -0.005357 |
|
||
| 2 1 7 5 | 2 2 1 1 | 11 18 | 1184 | 0.009667 |
|
||
| 8 2 1 6 | 1 1 2 1 | 2 22 | 1219 | -0.011036 |
|
||
| 8 2 1 6 | 1 2 1 1 | 1 23 | 1229 | -0.006749 |
|
||
| 6 2 3 6 | 2 2 1 1 | 6 23 | 1234 | -0.011720 |
|
||
| 4 2 5 6 | 1 1 1 1 | 7 22 | 1224 | -0.006883 |
|
||
| 3 2 6 6 | 2 1 1 1 | 9 22 | 1226 | -0.008404 |
|
||
| 3 2 6 6 | 1 2 1 1 | 8 23 | 1236 | -0.009667 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9928
|
||
|
||
Printed all single excitations greater than 0.198546
|
||
|
||
Printed all double excitations greater than 0.004815
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2533
|
||
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= 1.838761
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.2700470399 34.5597379672
|
||
2 1.3100643645 35.6486647627
|
||
3 1.5550137549 42.3140767359
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -196.095926781141685
|
||
@@ 4 2 -196.055909456513604
|
||
@@ 4 3 -195.810960066148169
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.5597 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5762 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1063 % / 0.3175 %
|
||
|
||
||T1||/||T2|| : 15.3293
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 10 | | 0.697740 |
|
||
| 7 6 | 1 1 | 8 | | 0.697740 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 2 1 2 | 11 4 | (-) 68 | 0.005132 |
|
||
| 8 2 6 1 | 1 2 1 2 | 13 4 | (-) 70 | -0.002833 |
|
||
| 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | -0.005332 |
|
||
| 7 1 5 2 | 1 1 1 1 | 11 5 | (+) 87 | 0.002913 |
|
||
| 7 1 5 2 | 1 1 1 1 | 11 5 | (-) 87 | 0.004910 |
|
||
| 7 1 5 2 | 1 2 1 1 | 11 6 | (-) 106 | -0.002641 |
|
||
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | -0.005190 |
|
||
| 7 1 5 2 | 1 4 1 1 | 11 8 | (+) 144 | -0.002924 |
|
||
| 7 1 5 2 | 1 4 1 1 | 11 8 | (-) 144 | -0.004615 |
|
||
| 8 1 6 2 | 1 4 1 1 | 13 8 | (-) 146 | 0.002706 |
|
||
| 5 1 7 2 | 2 1 1 1 | 15 5 | (-) 91 | -0.003151 |
|
||
| 5 1 7 2 | 2 4 1 1 | 15 8 | (-) 148 | 0.003507 |
|
||
| 3 6 1 5 | 2 1 2 1 | 4 11 | (-) 194 | -0.005132 |
|
||
| 4 6 2 5 | 1 1 1 1 | 5 11 | (-) 195 | 0.002641 |
|
||
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | -0.005190 |
|
||
| 1 6 3 5 | 2 1 1 1 | 7 11 | (+) 197 | 0.002924 |
|
||
| 1 6 3 5 | 2 1 1 1 | 7 11 | (-) 197 | -0.004615 |
|
||
| 1 6 3 5 | 5 1 1 1 | 10 11 | (+) 200 | 0.002913 |
|
||
| 1 6 3 5 | 5 1 1 1 | 10 11 | (-) 200 | -0.004910 |
|
||
| 8 6 6 5 | 1 1 1 1 | 13 11 | (-) 203 | -0.004964 |
|
||
| 5 6 7 5 | 1 1 1 1 | 14 11 | (-) 204 | 0.004435 |
|
||
| 5 6 7 5 | 2 1 1 1 | 15 11 | (-) 205 | -0.002856 |
|
||
| 5 6 7 5 | 3 1 1 1 | 16 11 | (-) 206 | 0.003802 |
|
||
| 5 6 7 5 | 6 1 1 1 | 19 11 | (+) 209 | 0.002623 |
|
||
| 5 6 7 5 | 6 1 1 1 | 19 11 | (-) 209 | -0.005768 |
|
||
| 3 5 1 6 | 2 2 2 1 | 4 14 | (-) 251 | 0.002833 |
|
||
| 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | -0.005332 |
|
||
| 1 5 3 6 | 2 2 1 1 | 7 14 | (-) 254 | 0.002706 |
|
||
| 1 5 3 6 | 2 4 1 1 | 7 16 | (-) 292 | 0.003507 |
|
||
| 1 5 3 6 | 5 4 1 1 | 10 16 | (-) 295 | 0.003151 |
|
||
| 7 5 5 6 | 1 1 1 1 | 11 13 | (+) 239 | 0.002623 |
|
||
| 7 5 5 6 | 1 1 1 1 | 11 13 | (-) 239 | 0.005768 |
|
||
| 7 5 5 6 | 1 2 1 1 | 11 14 | (-) 258 | 0.004964 |
|
||
| 7 5 5 6 | 1 3 1 1 | 11 15 | (-) 277 | -0.004435 |
|
||
| 7 5 5 6 | 1 4 1 1 | 11 16 | (-) 296 | 0.002856 |
|
||
| 7 5 5 6 | 1 5 1 1 | 11 17 | (-) 315 | 0.003802 |
|
||
| 8 5 6 6 | 1 5 1 1 | 13 17 | (-) 317 | -0.003599 |
|
||
| 5 5 7 6 | 3 2 1 1 | 16 14 | (-) 263 | -0.003599 |
|
||
| 5 5 7 6 | 3 4 1 1 | 16 16 | (-) 301 | -0.004098 |
|
||
| 5 5 7 6 | 2 5 1 1 | 15 17 | (+) 319 | -0.003531 |
|
||
| 5 5 7 6 | 2 5 1 1 | 15 17 | (-) 319 | -0.004098 |
|
||
| 3 1 2 1 | 1 2 1 2 | 3 7 | (+) 430 | -0.005465 |
|
||
| 8 1 5 1 | 1 4 1 2 | 7 9 | (+) 456 | -0.005110 |
|
||
| 7 2 6 2 | 2 1 1 1 | 9 11 | (+) 480 | -0.005465 |
|
||
| 7 3 6 3 | 2 1 1 1 | 9 13 | (+) 502 | -0.005110 |
|
||
| 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | -0.012185 |
|
||
| 3 5 2 5 | 1 3 1 1 | 3 17 | (-) 540 | 0.006955 |
|
||
| 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | -0.006191 |
|
||
| 3 5 2 5 | 2 4 1 1 | 4 18 | (-) 552 | -0.006824 |
|
||
| 2 5 3 5 | 2 2 1 1 | 6 16 | (-) 532 | -0.003048 |
|
||
| 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | -0.008589 |
|
||
| 2 5 3 5 | 1 3 1 1 | 5 17 | (-) 542 | 0.004673 |
|
||
| 8 5 5 5 | 1 3 1 1 | 7 17 | (-) 544 | -0.007214 |
|
||
| 7 5 6 5 | 2 2 1 1 | 9 16 | (-) 535 | 0.004076 |
|
||
| 7 5 6 5 | 1 3 1 1 | 8 17 | (+) 545 | 0.003757 |
|
||
| 6 5 7 5 | 1 2 1 1 | 10 16 | (+) 536 | 0.003001 |
|
||
| 6 5 7 5 | 1 2 1 1 | 10 16 | (-) 536 | -0.005925 |
|
||
| 6 5 7 5 | 2 2 1 1 | 11 16 | (-) 537 | -0.002982 |
|
||
| 6 5 7 5 | 1 3 1 1 | 10 17 | (-) 547 | 0.003806 |
|
||
| 6 5 7 5 | 1 6 1 1 | 10 20 | (-) 580 | 0.003048 |
|
||
| 4 6 1 6 | 1 1 2 1 | 2 21 | (-) 583 | 0.004076 |
|
||
| 4 6 1 6 | 1 2 1 1 | 1 22 | (+) 593 | 0.003757 |
|
||
| 3 6 2 6 | 1 1 1 1 | 3 21 | (+) 584 | 0.003001 |
|
||
| 3 6 2 6 | 1 1 1 1 | 3 21 | (-) 584 | -0.005925 |
|
||
| 3 6 2 6 | 2 1 1 1 | 4 21 | (-) 585 | 0.002982 |
|
||
| 3 6 2 6 | 1 2 1 1 | 3 22 | (-) 595 | -0.003806 |
|
||
| 2 6 3 6 | 2 2 1 1 | 6 22 | (-) 598 | -0.006824 |
|
||
| 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | -0.008589 |
|
||
| 8 6 5 6 | 1 1 1 1 | 7 21 | (-) 588 | 0.004673 |
|
||
| 7 6 6 6 | 2 1 1 1 | 9 21 | (-) 590 | 0.006955 |
|
||
| 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | -0.012185 |
|
||
| 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | -0.006191 |
|
||
| 6 6 7 6 | 2 1 1 1 | 11 21 | (-) 592 | -0.007214 |
|
||
| 3 6 5 1 | 2 1 1 2 | 13 3 | (-) 676 | -0.003874 |
|
||
| 1 6 7 1 | 5 1 1 1 | 19 1 | (-) 644 | -0.002990 |
|
||
| 1 6 7 1 | 2 1 1 2 | 16 3 | (-) 679 | -0.002616 |
|
||
| 1 6 7 1 | 5 1 1 2 | 19 3 | (-) 682 | -0.003982 |
|
||
| 7 2 1 5 | 1 2 2 1 | 3 13 | (-) 856 | 0.003874 |
|
||
| 1 2 7 5 | 1 2 1 1 | 15 13 | (-) 868 | -0.002811 |
|
||
| 7 1 1 6 | 1 1 1 1 | 1 14 | (-) 873 | 0.002990 |
|
||
| 7 1 1 6 | 1 1 2 1 | 3 14 | (-) 875 | 0.003982 |
|
||
| 7 1 1 6 | 1 4 2 1 | 3 17 | (-) 932 | -0.002616 |
|
||
| 3 1 5 6 | 2 3 1 1 | 13 16 | (-) 923 | 0.002811 |
|
||
| 1 1 7 6 | 2 3 1 1 | 16 16 | (-) 926 | 0.004245 |
|
||
| 1 1 7 6 | 1 4 1 1 | 15 17 | (+) 944 | 0.003444 |
|
||
| 1 1 7 6 | 1 4 1 1 | 15 17 | (-) 944 | 0.004245 |
|
||
| 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | -0.006543 |
|
||
| 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 1087 | -0.003201 |
|
||
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1108 | 0.005560 |
|
||
| 8 5 1 1 | 1 6 2 2 | 2 12 | (-) 1109 | -0.005755 |
|
||
| 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | 0.007111 |
|
||
| 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | -0.006750 |
|
||
| 7 5 2 1 | 1 4 1 2 | 3 10 | (+) 1088 | -0.002879 |
|
||
| 7 5 2 1 | 1 4 1 2 | 3 10 | (-) 1088 | 0.004724 |
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 1089 | -0.004226 |
|
||
| 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | -0.004736 |
|
||
| 7 5 2 1 | 1 6 1 2 | 3 12 | (-) 1110 | 0.007864 |
|
||
| 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | -0.007355 |
|
||
| 6 5 3 1 | 2 1 1 2 | 6 7 | (-) 1058 | 0.007864 |
|
||
| 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | -0.007088 |
|
||
| 4 5 5 1 | 1 5 1 1 | 7 5 | (-) 1037 | -0.003201 |
|
||
| 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | -0.007355 |
|
||
| 3 5 6 1 | 1 5 1 1 | 8 5 | (+) 1038 | -0.002879 |
|
||
| 3 5 6 1 | 1 5 1 1 | 8 5 | (-) 1038 | 0.004724 |
|
||
| 3 5 6 1 | 2 5 1 1 | 9 5 | (-) 1039 | -0.004226 |
|
||
| 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | -0.007088 |
|
||
| 3 5 6 1 | 1 1 1 2 | 8 7 | (-) 1060 | 0.005560 |
|
||
| 3 5 6 1 | 2 1 1 2 | 9 7 | (-) 1061 | -0.005755 |
|
||
| 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | 0.007111 |
|
||
| 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | -0.006750 |
|
||
| 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | -0.006543 |
|
||
| 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | -0.004736 |
|
||
| 8 1 1 5 | 1 1 1 1 | 1 17 | (-) 1163 | 0.003485 |
|
||
| 8 1 1 5 | 1 2 1 1 | 1 18 | (-) 1174 | -0.003663 |
|
||
| 8 1 1 5 | 1 3 2 1 | 2 19 | (+) 1186 | 0.003802 |
|
||
| 8 1 1 5 | 1 3 2 1 | 2 19 | (-) 1186 | -0.005497 |
|
||
| 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | -0.005469 |
|
||
| 6 1 3 5 | 2 2 1 1 | 6 18 | (+) 1179 | 0.004345 |
|
||
| 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | -0.004829 |
|
||
| 4 1 5 5 | 1 5 1 1 | 7 21 | (-) 1213 | 0.003485 |
|
||
| 2 1 7 5 | 2 2 1 1 | 11 18 | (-) 1184 | -0.004004 |
|
||
| 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | -0.004829 |
|
||
| 8 2 1 6 | 1 2 1 1 | 1 23 | (+) 1229 | 0.004345 |
|
||
| 6 2 3 6 | 2 2 1 1 | 6 23 | (-) 1234 | -0.005497 |
|
||
| 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | -0.005469 |
|
||
| 3 2 6 6 | 2 1 1 1 | 9 22 | (-) 1226 | -0.003663 |
|
||
| 3 2 6 6 | 1 2 1 1 | 8 23 | (-) 1236 | -0.004004 |
|
||
| 3 3 6 7 | 1 2 1 1 | 8 25 | (+) 1258 | -0.003802 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9884
|
||
|
||
|
||
Printed all single excitations greater than 0.199576
|
||
|
||
|
||
Printed all double excitations greater than 0.002604
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.6487 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4968 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1188 % / 0.3844 %
|
||
|
||
||T1||/||T2|| : 14.0612
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 10 | | 0.701060 |
|
||
| 7 6 | 1 1 | 8 | | -0.701060 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | 0.015936 |
|
||
| 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | -0.015936 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9917
|
||
|
||
|
||
Printed all single excitations greater than 0.199496
|
||
|
||
|
||
Printed all double excitations greater than 0.014188
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 42.3141 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0673 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1896 % / 99.7430 %
|
||
|
||
||T1||/||T2|| : 0.0260
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 10 | | 0.017601 |
|
||
| 7 6 | 1 1 | 8 | | -0.017601 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | -0.951607 |
|
||
| 4 1 6 6 | 1 2 1 1 | 14 15 | (-) 905 | 0.231303 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9796
|
||
|
||
|
||
Printed all single excitations greater than 0.005190
|
||
|
||
|
||
Printed all double excitations greater than 0.199933
|
||
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= 1.555014
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.269994 34.558302
|
||
2 1.310007 35.647107
|
||
3 1.570982 42.748608
|
||
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= 1.570982
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.270000 34.558455
|
||
2 1.310013 35.647278
|
||
3 1.570154 42.726076
|
||
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= 1.570154
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.270000 34.558447
|
||
2 1.310013 35.647269
|
||
3 1.570198 42.727249
|
||
|
||
Converged root to diff. -0.000043 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -195.795776278470470
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.5584 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5776 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1059 % / 0.3165 %
|
||
|
||
||T1||/||T2|| : 15.3542
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 10 | | 0.697746 |
|
||
| 7 6 | 1 1 | 8 | | 0.697746 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 2 1 2 | 11 4 | (-) 68 | 0.005130 |
|
||
| 8 2 6 1 | 1 2 1 2 | 13 4 | (-) 70 | -0.002831 |
|
||
| 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | -0.005322 |
|
||
| 5 2 7 1 | 2 2 1 2 | 15 4 | (-) 72 | -0.002601 |
|
||
| 7 1 5 2 | 1 1 1 1 | 11 5 | (+) 87 | 0.002912 |
|
||
| 7 1 5 2 | 1 1 1 1 | 11 5 | (-) 87 | 0.004907 |
|
||
| 7 1 5 2 | 1 2 1 1 | 11 6 | (-) 106 | -0.002637 |
|
||
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | -0.005181 |
|
||
| 7 1 5 2 | 1 4 1 1 | 11 8 | (+) 144 | -0.002922 |
|
||
| 7 1 5 2 | 1 4 1 1 | 11 8 | (-) 144 | -0.004612 |
|
||
| 8 1 6 2 | 1 4 1 1 | 13 8 | (-) 146 | 0.002704 |
|
||
| 5 1 7 2 | 2 1 1 1 | 15 5 | (-) 91 | -0.003150 |
|
||
| 5 1 7 2 | 2 4 1 1 | 15 8 | (-) 148 | 0.003506 |
|
||
| 3 6 1 5 | 2 1 2 1 | 4 11 | (-) 194 | -0.005130 |
|
||
| 4 6 2 5 | 1 1 1 1 | 5 11 | (-) 195 | 0.002637 |
|
||
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | -0.005181 |
|
||
| 1 6 3 5 | 2 1 1 1 | 7 11 | (+) 197 | 0.002922 |
|
||
| 1 6 3 5 | 2 1 1 1 | 7 11 | (-) 197 | -0.004612 |
|
||
| 1 6 3 5 | 5 1 1 1 | 10 11 | (+) 200 | 0.002912 |
|
||
| 1 6 3 5 | 5 1 1 1 | 10 11 | (-) 200 | -0.004907 |
|
||
| 8 6 6 5 | 1 1 1 1 | 13 11 | (-) 203 | -0.004942 |
|
||
| 5 6 7 5 | 1 1 1 1 | 14 11 | (-) 204 | 0.004428 |
|
||
| 5 6 7 5 | 2 1 1 1 | 15 11 | (-) 205 | -0.002853 |
|
||
| 5 6 7 5 | 3 1 1 1 | 16 11 | (-) 206 | 0.003800 |
|
||
| 5 6 7 5 | 6 1 1 1 | 19 11 | (+) 209 | 0.002622 |
|
||
| 5 6 7 5 | 6 1 1 1 | 19 11 | (-) 209 | -0.005766 |
|
||
| 3 5 1 6 | 2 2 2 1 | 4 14 | (-) 251 | 0.002831 |
|
||
| 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | -0.005322 |
|
||
| 3 5 1 6 | 2 4 2 1 | 4 16 | (-) 289 | 0.002601 |
|
||
| 1 5 3 6 | 2 2 1 1 | 7 14 | (-) 254 | 0.002704 |
|
||
| 1 5 3 6 | 2 4 1 1 | 7 16 | (-) 292 | 0.003506 |
|
||
| 1 5 3 6 | 5 4 1 1 | 10 16 | (-) 295 | 0.003150 |
|
||
| 7 5 5 6 | 1 1 1 1 | 11 13 | (+) 239 | 0.002622 |
|
||
| 7 5 5 6 | 1 1 1 1 | 11 13 | (-) 239 | 0.005766 |
|
||
| 7 5 5 6 | 1 2 1 1 | 11 14 | (-) 258 | 0.004942 |
|
||
| 7 5 5 6 | 1 3 1 1 | 11 15 | (-) 277 | -0.004428 |
|
||
| 7 5 5 6 | 1 4 1 1 | 11 16 | (-) 296 | 0.002853 |
|
||
| 7 5 5 6 | 1 5 1 1 | 11 17 | (-) 315 | 0.003800 |
|
||
| 8 5 6 6 | 1 5 1 1 | 13 17 | (-) 317 | -0.003596 |
|
||
| 5 5 7 6 | 3 2 1 1 | 16 14 | (-) 263 | -0.003596 |
|
||
| 5 5 7 6 | 3 4 1 1 | 16 16 | (-) 301 | -0.004096 |
|
||
| 5 5 7 6 | 2 5 1 1 | 15 17 | (+) 319 | -0.003529 |
|
||
| 5 5 7 6 | 2 5 1 1 | 15 17 | (-) 319 | -0.004096 |
|
||
| 3 1 2 1 | 1 2 1 2 | 3 7 | (+) 430 | -0.005445 |
|
||
| 8 1 5 1 | 1 4 1 2 | 7 9 | (+) 456 | -0.005105 |
|
||
| 7 2 6 2 | 2 1 1 1 | 9 11 | (+) 480 | -0.005445 |
|
||
| 7 3 6 3 | 2 1 1 1 | 9 13 | (+) 502 | -0.005105 |
|
||
| 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | -0.012150 |
|
||
| 3 5 2 5 | 1 3 1 1 | 3 17 | (-) 540 | 0.006945 |
|
||
| 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | -0.006188 |
|
||
| 3 5 2 5 | 2 4 1 1 | 4 18 | (-) 552 | -0.006809 |
|
||
| 2 5 3 5 | 2 2 1 1 | 6 16 | (-) 532 | -0.003047 |
|
||
| 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | -0.008554 |
|
||
| 2 5 3 5 | 1 3 1 1 | 5 17 | (-) 542 | 0.004666 |
|
||
| 8 5 5 5 | 1 3 1 1 | 7 17 | (-) 544 | -0.007196 |
|
||
| 7 5 6 5 | 2 2 1 1 | 9 16 | (-) 535 | 0.004072 |
|
||
| 7 5 6 5 | 1 3 1 1 | 8 17 | (+) 545 | 0.003751 |
|
||
| 6 5 7 5 | 1 2 1 1 | 10 16 | (+) 536 | 0.002995 |
|
||
| 6 5 7 5 | 1 2 1 1 | 10 16 | (-) 536 | -0.005916 |
|
||
| 6 5 7 5 | 2 2 1 1 | 11 16 | (-) 537 | -0.002980 |
|
||
| 6 5 7 5 | 1 3 1 1 | 10 17 | (-) 547 | 0.003804 |
|
||
| 6 5 7 5 | 1 6 1 1 | 10 20 | (-) 580 | 0.003047 |
|
||
| 4 6 1 6 | 1 1 2 1 | 2 21 | (-) 583 | 0.004072 |
|
||
| 4 6 1 6 | 1 2 1 1 | 1 22 | (+) 593 | 0.003751 |
|
||
| 3 6 2 6 | 1 1 1 1 | 3 21 | (+) 584 | 0.002995 |
|
||
| 3 6 2 6 | 1 1 1 1 | 3 21 | (-) 584 | -0.005916 |
|
||
| 3 6 2 6 | 2 1 1 1 | 4 21 | (-) 585 | 0.002980 |
|
||
| 3 6 2 6 | 1 2 1 1 | 3 22 | (-) 595 | -0.003804 |
|
||
| 2 6 3 6 | 2 2 1 1 | 6 22 | (-) 598 | -0.006809 |
|
||
| 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | -0.008554 |
|
||
| 8 6 5 6 | 1 1 1 1 | 7 21 | (-) 588 | 0.004666 |
|
||
| 7 6 6 6 | 2 1 1 1 | 9 21 | (-) 590 | 0.006945 |
|
||
| 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | -0.012150 |
|
||
| 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | -0.006188 |
|
||
| 6 6 7 6 | 2 1 1 1 | 11 21 | (-) 592 | -0.007196 |
|
||
| 3 6 5 1 | 2 1 1 2 | 13 3 | (-) 676 | -0.003872 |
|
||
| 1 6 7 1 | 5 1 1 1 | 19 1 | (-) 644 | -0.002988 |
|
||
| 1 6 7 1 | 2 1 1 2 | 16 3 | (-) 679 | -0.002614 |
|
||
| 1 6 7 1 | 5 1 1 2 | 19 3 | (-) 682 | -0.003979 |
|
||
| 7 2 1 5 | 1 2 2 1 | 3 13 | (-) 856 | 0.003872 |
|
||
| 1 2 7 5 | 1 2 1 1 | 15 13 | (-) 868 | -0.002810 |
|
||
| 7 1 1 6 | 1 1 1 1 | 1 14 | (-) 873 | 0.002988 |
|
||
| 7 1 1 6 | 1 1 2 1 | 3 14 | (-) 875 | 0.003979 |
|
||
| 7 1 1 6 | 1 4 2 1 | 3 17 | (-) 932 | -0.002614 |
|
||
| 3 1 5 6 | 2 3 1 1 | 13 16 | (-) 923 | 0.002810 |
|
||
| 1 1 7 6 | 2 3 1 1 | 16 16 | (-) 926 | 0.004241 |
|
||
| 1 1 7 6 | 1 4 1 1 | 15 17 | (+) 944 | 0.003442 |
|
||
| 1 1 7 6 | 1 4 1 1 | 15 17 | (-) 944 | 0.004241 |
|
||
| 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | -0.006534 |
|
||
| 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 1087 | -0.003197 |
|
||
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1108 | 0.005544 |
|
||
| 8 5 1 1 | 1 6 2 2 | 2 12 | (-) 1109 | -0.005750 |
|
||
| 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | 0.007104 |
|
||
| 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | -0.006745 |
|
||
| 7 5 2 1 | 1 4 1 2 | 3 10 | (+) 1088 | -0.002876 |
|
||
| 7 5 2 1 | 1 4 1 2 | 3 10 | (-) 1088 | 0.004720 |
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 1089 | -0.004225 |
|
||
| 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | -0.004727 |
|
||
| 7 5 2 1 | 1 6 1 2 | 3 12 | (-) 1110 | 0.007844 |
|
||
| 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | -0.007350 |
|
||
| 6 5 3 1 | 2 1 1 2 | 6 7 | (-) 1058 | 0.007844 |
|
||
| 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | -0.007078 |
|
||
| 4 5 5 1 | 1 5 1 1 | 7 5 | (-) 1037 | -0.003197 |
|
||
| 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | -0.007350 |
|
||
| 3 5 6 1 | 1 5 1 1 | 8 5 | (+) 1038 | -0.002876 |
|
||
| 3 5 6 1 | 1 5 1 1 | 8 5 | (-) 1038 | 0.004720 |
|
||
| 3 5 6 1 | 2 5 1 1 | 9 5 | (-) 1039 | -0.004225 |
|
||
| 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | -0.007078 |
|
||
| 3 5 6 1 | 1 1 1 2 | 8 7 | (-) 1060 | 0.005544 |
|
||
| 3 5 6 1 | 2 1 1 2 | 9 7 | (-) 1061 | -0.005750 |
|
||
| 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | 0.007104 |
|
||
| 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | -0.006745 |
|
||
| 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | -0.006534 |
|
||
| 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | -0.004727 |
|
||
| 8 1 1 5 | 1 1 1 1 | 1 17 | (-) 1163 | 0.003482 |
|
||
| 8 1 1 5 | 1 2 1 1 | 1 18 | (-) 1174 | -0.003637 |
|
||
| 8 1 1 5 | 1 3 2 1 | 2 19 | (+) 1186 | 0.003802 |
|
||
| 8 1 1 5 | 1 3 2 1 | 2 19 | (-) 1186 | -0.005494 |
|
||
| 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | -0.005440 |
|
||
| 6 1 3 5 | 2 2 1 1 | 6 18 | (+) 1179 | 0.004324 |
|
||
| 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | -0.004822 |
|
||
| 4 1 5 5 | 1 5 1 1 | 7 21 | (-) 1213 | 0.003482 |
|
||
| 2 1 7 5 | 2 2 1 1 | 11 18 | (-) 1184 | -0.004004 |
|
||
| 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | -0.004822 |
|
||
| 8 2 1 6 | 1 2 1 1 | 1 23 | (+) 1229 | 0.004324 |
|
||
| 6 2 3 6 | 2 2 1 1 | 6 23 | (-) 1234 | -0.005494 |
|
||
| 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | -0.005440 |
|
||
| 3 2 6 6 | 2 1 1 1 | 9 22 | (-) 1226 | -0.003637 |
|
||
| 3 2 6 6 | 1 2 1 1 | 8 23 | (-) 1236 | -0.004004 |
|
||
| 3 3 6 7 | 1 2 1 1 | 8 25 | (+) 1258 | -0.003802 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9884
|
||
|
||
|
||
Printed all single excitations greater than 0.199577
|
||
|
||
|
||
Printed all double excitations greater than 0.002600
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.6473 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4989 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1183 % / 0.3828 %
|
||
|
||
||T1||/||T2|| : 14.0912
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 10 | | 0.701069 |
|
||
| 7 6 | 1 1 | 8 | | -0.701069 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | 0.015900 |
|
||
| 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | -0.015900 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9917
|
||
|
||
|
||
Printed all single excitations greater than 0.199498
|
||
|
||
|
||
Printed all double excitations greater than 0.014158
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 42.7272 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0745 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1938 % / 99.7317 %
|
||
|
||
||T1||/||T2|| : 0.0273
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 10 | | 0.018522 |
|
||
| 7 6 | 1 1 | 8 | | -0.018522 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | -0.950306 |
|
||
| 4 1 6 6 | 1 2 1 1 | 14 15 | (-) 905 | 0.233802 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9790
|
||
|
||
|
||
Printed all single excitations greater than 0.005459
|
||
|
||
|
||
Printed all double excitations greater than 0.199925
|
||
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= 1.310013
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.269960 34.557378
|
||
2 1.309968 35.646042
|
||
|
||
Converged root to diff. 0.000045 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -196.056005846746530
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.5574 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5786 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1056 % / 0.3158 %
|
||
|
||
||T1||/||T2|| : 15.3723
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 10 | | 0.697753 |
|
||
| 7 6 | 1 1 | 8 | | 0.697753 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 2 1 2 | 11 4 | (-) 68 | 0.005127 |
|
||
| 8 2 6 1 | 1 2 1 2 | 13 4 | (-) 70 | -0.002830 |
|
||
| 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | -0.005311 |
|
||
| 5 2 7 1 | 2 2 1 2 | 15 4 | (-) 72 | -0.002600 |
|
||
| 7 1 5 2 | 1 1 1 1 | 11 5 | (+) 87 | 0.002910 |
|
||
| 7 1 5 2 | 1 1 1 1 | 11 5 | (-) 87 | 0.004904 |
|
||
| 7 1 5 2 | 1 2 1 1 | 11 6 | (-) 106 | -0.002633 |
|
||
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | -0.005172 |
|
||
| 7 1 5 2 | 1 4 1 1 | 11 8 | (+) 144 | -0.002920 |
|
||
| 7 1 5 2 | 1 4 1 1 | 11 8 | (-) 144 | -0.004609 |
|
||
| 8 1 6 2 | 1 4 1 1 | 13 8 | (-) 146 | 0.002702 |
|
||
| 5 1 7 2 | 2 1 1 1 | 15 5 | (-) 91 | -0.003148 |
|
||
| 5 1 7 2 | 2 4 1 1 | 15 8 | (-) 148 | 0.003505 |
|
||
| 3 6 1 5 | 2 1 2 1 | 4 11 | (-) 194 | -0.005127 |
|
||
| 4 6 2 5 | 1 1 1 1 | 5 11 | (-) 195 | 0.002633 |
|
||
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | -0.005172 |
|
||
| 1 6 3 5 | 2 1 1 1 | 7 11 | (+) 197 | 0.002920 |
|
||
| 1 6 3 5 | 2 1 1 1 | 7 11 | (-) 197 | -0.004609 |
|
||
| 1 6 3 5 | 5 1 1 1 | 10 11 | (+) 200 | 0.002910 |
|
||
| 1 6 3 5 | 5 1 1 1 | 10 11 | (-) 200 | -0.004904 |
|
||
| 8 6 6 5 | 1 1 1 1 | 13 11 | (-) 203 | -0.004931 |
|
||
| 5 6 7 5 | 1 1 1 1 | 14 11 | (-) 204 | 0.004424 |
|
||
| 5 6 7 5 | 2 1 1 1 | 15 11 | (-) 205 | -0.002852 |
|
||
| 5 6 7 5 | 3 1 1 1 | 16 11 | (-) 206 | 0.003799 |
|
||
| 5 6 7 5 | 6 1 1 1 | 19 11 | (+) 209 | 0.002621 |
|
||
| 5 6 7 5 | 6 1 1 1 | 19 11 | (-) 209 | -0.005764 |
|
||
| 3 5 1 6 | 2 2 2 1 | 4 14 | (-) 251 | 0.002830 |
|
||
| 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | -0.005311 |
|
||
| 3 5 1 6 | 2 4 2 1 | 4 16 | (-) 289 | 0.002600 |
|
||
| 1 5 3 6 | 2 2 1 1 | 7 14 | (-) 254 | 0.002702 |
|
||
| 1 5 3 6 | 2 4 1 1 | 7 16 | (-) 292 | 0.003505 |
|
||
| 1 5 3 6 | 5 4 1 1 | 10 16 | (-) 295 | 0.003148 |
|
||
| 7 5 5 6 | 1 1 1 1 | 11 13 | (+) 239 | 0.002621 |
|
||
| 7 5 5 6 | 1 1 1 1 | 11 13 | (-) 239 | 0.005764 |
|
||
| 7 5 5 6 | 1 2 1 1 | 11 14 | (-) 258 | 0.004931 |
|
||
| 7 5 5 6 | 1 3 1 1 | 11 15 | (-) 277 | -0.004424 |
|
||
| 7 5 5 6 | 1 4 1 1 | 11 16 | (-) 296 | 0.002852 |
|
||
| 7 5 5 6 | 1 5 1 1 | 11 17 | (-) 315 | 0.003799 |
|
||
| 8 5 6 6 | 1 5 1 1 | 13 17 | (-) 317 | -0.003593 |
|
||
| 5 5 7 6 | 3 2 1 1 | 16 14 | (-) 263 | -0.003593 |
|
||
| 5 5 7 6 | 3 4 1 1 | 16 16 | (-) 301 | -0.004095 |
|
||
| 5 5 7 6 | 2 5 1 1 | 15 17 | (+) 319 | -0.003527 |
|
||
| 5 5 7 6 | 2 5 1 1 | 15 17 | (-) 319 | -0.004095 |
|
||
| 3 1 2 1 | 1 2 1 2 | 3 7 | (+) 430 | -0.005434 |
|
||
| 8 1 5 1 | 1 4 1 2 | 7 9 | (+) 456 | -0.005099 |
|
||
| 7 2 6 2 | 2 1 1 1 | 9 11 | (+) 480 | -0.005434 |
|
||
| 7 3 6 3 | 2 1 1 1 | 9 13 | (+) 502 | -0.005099 |
|
||
| 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | -0.012132 |
|
||
| 3 5 2 5 | 1 3 1 1 | 3 17 | (-) 540 | 0.006940 |
|
||
| 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | -0.006183 |
|
||
| 3 5 2 5 | 2 4 1 1 | 4 18 | (-) 552 | -0.006798 |
|
||
| 2 5 3 5 | 2 2 1 1 | 6 16 | (-) 532 | -0.003045 |
|
||
| 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | -0.008533 |
|
||
| 2 5 3 5 | 1 3 1 1 | 5 17 | (-) 542 | 0.004661 |
|
||
| 8 5 5 5 | 1 3 1 1 | 7 17 | (-) 544 | -0.007185 |
|
||
| 7 5 6 5 | 2 2 1 1 | 9 16 | (-) 535 | 0.004069 |
|
||
| 7 5 6 5 | 1 3 1 1 | 8 17 | (+) 545 | 0.003745 |
|
||
| 6 5 7 5 | 1 2 1 1 | 10 16 | (+) 536 | 0.002991 |
|
||
| 6 5 7 5 | 1 2 1 1 | 10 16 | (-) 536 | -0.005909 |
|
||
| 6 5 7 5 | 2 2 1 1 | 11 16 | (-) 537 | -0.002979 |
|
||
| 6 5 7 5 | 1 3 1 1 | 10 17 | (-) 547 | 0.003803 |
|
||
| 6 5 7 5 | 1 6 1 1 | 10 20 | (-) 580 | 0.003045 |
|
||
| 4 6 1 6 | 1 1 2 1 | 2 21 | (-) 583 | 0.004069 |
|
||
| 4 6 1 6 | 1 2 1 1 | 1 22 | (+) 593 | 0.003745 |
|
||
| 3 6 2 6 | 1 1 1 1 | 3 21 | (+) 584 | 0.002991 |
|
||
| 3 6 2 6 | 1 1 1 1 | 3 21 | (-) 584 | -0.005909 |
|
||
| 3 6 2 6 | 2 1 1 1 | 4 21 | (-) 585 | 0.002979 |
|
||
| 3 6 2 6 | 1 2 1 1 | 3 22 | (-) 595 | -0.003803 |
|
||
| 2 6 3 6 | 2 2 1 1 | 6 22 | (-) 598 | -0.006798 |
|
||
| 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | -0.008533 |
|
||
| 8 6 5 6 | 1 1 1 1 | 7 21 | (-) 588 | 0.004661 |
|
||
| 7 6 6 6 | 2 1 1 1 | 9 21 | (-) 590 | 0.006940 |
|
||
| 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | -0.012132 |
|
||
| 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | -0.006183 |
|
||
| 6 6 7 6 | 2 1 1 1 | 11 21 | (-) 592 | -0.007185 |
|
||
| 3 6 5 1 | 2 1 1 2 | 13 3 | (-) 676 | -0.003870 |
|
||
| 1 6 7 1 | 5 1 1 1 | 19 1 | (-) 644 | -0.002987 |
|
||
| 1 6 7 1 | 2 1 1 2 | 16 3 | (-) 679 | -0.002612 |
|
||
| 1 6 7 1 | 5 1 1 2 | 19 3 | (-) 682 | -0.003977 |
|
||
| 7 2 1 5 | 1 2 2 1 | 3 13 | (-) 856 | 0.003870 |
|
||
| 1 2 7 5 | 1 2 1 1 | 15 13 | (-) 868 | -0.002809 |
|
||
| 7 1 1 6 | 1 1 1 1 | 1 14 | (-) 873 | 0.002987 |
|
||
| 7 1 1 6 | 1 1 2 1 | 3 14 | (-) 875 | 0.003977 |
|
||
| 7 1 1 6 | 1 4 2 1 | 3 17 | (-) 932 | -0.002612 |
|
||
| 3 1 5 6 | 2 3 1 1 | 13 16 | (-) 923 | 0.002809 |
|
||
| 1 1 7 6 | 2 3 1 1 | 16 16 | (-) 926 | 0.004237 |
|
||
| 1 1 7 6 | 1 4 1 1 | 15 17 | (+) 944 | 0.003439 |
|
||
| 1 1 7 6 | 1 4 1 1 | 15 17 | (-) 944 | 0.004237 |
|
||
| 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | -0.006526 |
|
||
| 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 1087 | -0.003192 |
|
||
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1108 | 0.005536 |
|
||
| 8 5 1 1 | 1 6 2 2 | 2 12 | (-) 1109 | -0.005744 |
|
||
| 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | 0.007096 |
|
||
| 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | -0.006739 |
|
||
| 7 5 2 1 | 1 4 1 2 | 3 10 | (+) 1088 | -0.002873 |
|
||
| 7 5 2 1 | 1 4 1 2 | 3 10 | (-) 1088 | 0.004716 |
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 1089 | -0.004223 |
|
||
| 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | -0.004718 |
|
||
| 7 5 2 1 | 1 6 1 2 | 3 12 | (-) 1110 | 0.007834 |
|
||
| 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | -0.007344 |
|
||
| 6 5 3 1 | 2 1 1 2 | 6 7 | (-) 1058 | 0.007834 |
|
||
| 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | -0.007068 |
|
||
| 4 5 5 1 | 1 5 1 1 | 7 5 | (-) 1037 | -0.003192 |
|
||
| 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | -0.007344 |
|
||
| 3 5 6 1 | 1 5 1 1 | 8 5 | (+) 1038 | -0.002873 |
|
||
| 3 5 6 1 | 1 5 1 1 | 8 5 | (-) 1038 | 0.004716 |
|
||
| 3 5 6 1 | 2 5 1 1 | 9 5 | (-) 1039 | -0.004223 |
|
||
| 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | -0.007068 |
|
||
| 3 5 6 1 | 1 1 1 2 | 8 7 | (-) 1060 | 0.005536 |
|
||
| 3 5 6 1 | 2 1 1 2 | 9 7 | (-) 1061 | -0.005744 |
|
||
| 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | 0.007096 |
|
||
| 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | -0.006739 |
|
||
| 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | -0.006526 |
|
||
| 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | -0.004718 |
|
||
| 8 1 1 5 | 1 1 1 1 | 1 17 | (-) 1163 | 0.003477 |
|
||
| 8 1 1 5 | 1 2 1 1 | 1 18 | (-) 1174 | -0.003621 |
|
||
| 8 1 1 5 | 1 3 2 1 | 2 19 | (+) 1186 | 0.003798 |
|
||
| 8 1 1 5 | 1 3 2 1 | 2 19 | (-) 1186 | -0.005488 |
|
||
| 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | -0.005423 |
|
||
| 6 1 3 5 | 2 2 1 1 | 6 18 | (+) 1179 | 0.004313 |
|
||
| 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | -0.004814 |
|
||
| 4 1 5 5 | 1 5 1 1 | 7 21 | (-) 1213 | 0.003477 |
|
||
| 2 1 7 5 | 2 2 1 1 | 11 18 | (-) 1184 | -0.003999 |
|
||
| 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | -0.004814 |
|
||
| 8 2 1 6 | 1 2 1 1 | 1 23 | (+) 1229 | 0.004313 |
|
||
| 6 2 3 6 | 2 2 1 1 | 6 23 | (-) 1234 | -0.005488 |
|
||
| 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | -0.005423 |
|
||
| 3 2 6 6 | 2 1 1 1 | 9 22 | (-) 1226 | -0.003621 |
|
||
| 3 2 6 6 | 1 2 1 1 | 8 23 | (-) 1236 | -0.003999 |
|
||
| 3 3 6 7 | 1 2 1 1 | 8 25 | (+) 1258 | -0.003798 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9884
|
||
|
||
|
||
Printed all single excitations greater than 0.199578
|
||
|
||
|
||
Printed all double excitations greater than 0.002597
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.6460 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5005 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1179 % / 0.3815 %
|
||
|
||
||T1||/||T2|| : 14.1144
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 10 | | 0.701074 |
|
||
| 7 6 | 1 1 | 8 | | -0.701074 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | 0.015865 |
|
||
| 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | -0.015865 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9917
|
||
|
||
|
||
Printed all single excitations greater than 0.199500
|
||
|
||
|
||
Printed all double excitations greater than 0.014135
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.269960
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.269948 34.557040
|
||
|
||
Converged root to diff. 0.000012 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -196.096025921554713
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.5570 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5786 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1056 % / 0.3158 %
|
||
|
||
||T1||/||T2|| : 15.3723
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 10 | | 0.697753 |
|
||
| 7 6 | 1 1 | 8 | | 0.697753 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 2 1 2 | 11 4 | (-) 68 | 0.005127 |
|
||
| 8 2 6 1 | 1 2 1 2 | 13 4 | (-) 70 | -0.002830 |
|
||
| 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | -0.005311 |
|
||
| 5 2 7 1 | 2 2 1 2 | 15 4 | (-) 72 | -0.002600 |
|
||
| 7 1 5 2 | 1 1 1 1 | 11 5 | (+) 87 | 0.002910 |
|
||
| 7 1 5 2 | 1 1 1 1 | 11 5 | (-) 87 | 0.004904 |
|
||
| 7 1 5 2 | 1 2 1 1 | 11 6 | (-) 106 | -0.002633 |
|
||
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | -0.005172 |
|
||
| 7 1 5 2 | 1 4 1 1 | 11 8 | (+) 144 | -0.002920 |
|
||
| 7 1 5 2 | 1 4 1 1 | 11 8 | (-) 144 | -0.004609 |
|
||
| 8 1 6 2 | 1 4 1 1 | 13 8 | (-) 146 | 0.002702 |
|
||
| 5 1 7 2 | 2 1 1 1 | 15 5 | (-) 91 | -0.003148 |
|
||
| 5 1 7 2 | 2 4 1 1 | 15 8 | (-) 148 | 0.003505 |
|
||
| 3 6 1 5 | 2 1 2 1 | 4 11 | (-) 194 | -0.005127 |
|
||
| 4 6 2 5 | 1 1 1 1 | 5 11 | (-) 195 | 0.002633 |
|
||
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | -0.005172 |
|
||
| 1 6 3 5 | 2 1 1 1 | 7 11 | (+) 197 | 0.002920 |
|
||
| 1 6 3 5 | 2 1 1 1 | 7 11 | (-) 197 | -0.004609 |
|
||
| 1 6 3 5 | 5 1 1 1 | 10 11 | (+) 200 | 0.002910 |
|
||
| 1 6 3 5 | 5 1 1 1 | 10 11 | (-) 200 | -0.004904 |
|
||
| 8 6 6 5 | 1 1 1 1 | 13 11 | (-) 203 | -0.004931 |
|
||
| 5 6 7 5 | 1 1 1 1 | 14 11 | (-) 204 | 0.004424 |
|
||
| 5 6 7 5 | 2 1 1 1 | 15 11 | (-) 205 | -0.002852 |
|
||
| 5 6 7 5 | 3 1 1 1 | 16 11 | (-) 206 | 0.003799 |
|
||
| 5 6 7 5 | 6 1 1 1 | 19 11 | (+) 209 | 0.002621 |
|
||
| 5 6 7 5 | 6 1 1 1 | 19 11 | (-) 209 | -0.005764 |
|
||
| 3 5 1 6 | 2 2 2 1 | 4 14 | (-) 251 | 0.002830 |
|
||
| 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | -0.005311 |
|
||
| 3 5 1 6 | 2 4 2 1 | 4 16 | (-) 289 | 0.002600 |
|
||
| 1 5 3 6 | 2 2 1 1 | 7 14 | (-) 254 | 0.002702 |
|
||
| 1 5 3 6 | 2 4 1 1 | 7 16 | (-) 292 | 0.003505 |
|
||
| 1 5 3 6 | 5 4 1 1 | 10 16 | (-) 295 | 0.003148 |
|
||
| 7 5 5 6 | 1 1 1 1 | 11 13 | (+) 239 | 0.002621 |
|
||
| 7 5 5 6 | 1 1 1 1 | 11 13 | (-) 239 | 0.005764 |
|
||
| 7 5 5 6 | 1 2 1 1 | 11 14 | (-) 258 | 0.004931 |
|
||
| 7 5 5 6 | 1 3 1 1 | 11 15 | (-) 277 | -0.004424 |
|
||
| 7 5 5 6 | 1 4 1 1 | 11 16 | (-) 296 | 0.002852 |
|
||
| 7 5 5 6 | 1 5 1 1 | 11 17 | (-) 315 | 0.003799 |
|
||
| 8 5 6 6 | 1 5 1 1 | 13 17 | (-) 317 | -0.003593 |
|
||
| 5 5 7 6 | 3 2 1 1 | 16 14 | (-) 263 | -0.003593 |
|
||
| 5 5 7 6 | 3 4 1 1 | 16 16 | (-) 301 | -0.004095 |
|
||
| 5 5 7 6 | 2 5 1 1 | 15 17 | (+) 319 | -0.003527 |
|
||
| 5 5 7 6 | 2 5 1 1 | 15 17 | (-) 319 | -0.004095 |
|
||
| 3 1 2 1 | 1 2 1 2 | 3 7 | (+) 430 | -0.005434 |
|
||
| 8 1 5 1 | 1 4 1 2 | 7 9 | (+) 456 | -0.005099 |
|
||
| 7 2 6 2 | 2 1 1 1 | 9 11 | (+) 480 | -0.005434 |
|
||
| 7 3 6 3 | 2 1 1 1 | 9 13 | (+) 502 | -0.005099 |
|
||
| 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | -0.012132 |
|
||
| 3 5 2 5 | 1 3 1 1 | 3 17 | (-) 540 | 0.006940 |
|
||
| 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | -0.006183 |
|
||
| 3 5 2 5 | 2 4 1 1 | 4 18 | (-) 552 | -0.006798 |
|
||
| 2 5 3 5 | 2 2 1 1 | 6 16 | (-) 532 | -0.003045 |
|
||
| 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | -0.008533 |
|
||
| 2 5 3 5 | 1 3 1 1 | 5 17 | (-) 542 | 0.004661 |
|
||
| 8 5 5 5 | 1 3 1 1 | 7 17 | (-) 544 | -0.007185 |
|
||
| 7 5 6 5 | 2 2 1 1 | 9 16 | (-) 535 | 0.004069 |
|
||
| 7 5 6 5 | 1 3 1 1 | 8 17 | (+) 545 | 0.003745 |
|
||
| 6 5 7 5 | 1 2 1 1 | 10 16 | (+) 536 | 0.002991 |
|
||
| 6 5 7 5 | 1 2 1 1 | 10 16 | (-) 536 | -0.005909 |
|
||
| 6 5 7 5 | 2 2 1 1 | 11 16 | (-) 537 | -0.002979 |
|
||
| 6 5 7 5 | 1 3 1 1 | 10 17 | (-) 547 | 0.003803 |
|
||
| 6 5 7 5 | 1 6 1 1 | 10 20 | (-) 580 | 0.003045 |
|
||
| 4 6 1 6 | 1 1 2 1 | 2 21 | (-) 583 | 0.004069 |
|
||
| 4 6 1 6 | 1 2 1 1 | 1 22 | (+) 593 | 0.003745 |
|
||
| 3 6 2 6 | 1 1 1 1 | 3 21 | (+) 584 | 0.002991 |
|
||
| 3 6 2 6 | 1 1 1 1 | 3 21 | (-) 584 | -0.005909 |
|
||
| 3 6 2 6 | 2 1 1 1 | 4 21 | (-) 585 | 0.002979 |
|
||
| 3 6 2 6 | 1 2 1 1 | 3 22 | (-) 595 | -0.003803 |
|
||
| 2 6 3 6 | 2 2 1 1 | 6 22 | (-) 598 | -0.006798 |
|
||
| 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | -0.008533 |
|
||
| 8 6 5 6 | 1 1 1 1 | 7 21 | (-) 588 | 0.004661 |
|
||
| 7 6 6 6 | 2 1 1 1 | 9 21 | (-) 590 | 0.006940 |
|
||
| 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | -0.012132 |
|
||
| 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | -0.006183 |
|
||
| 6 6 7 6 | 2 1 1 1 | 11 21 | (-) 592 | -0.007185 |
|
||
| 3 6 5 1 | 2 1 1 2 | 13 3 | (-) 676 | -0.003870 |
|
||
| 1 6 7 1 | 5 1 1 1 | 19 1 | (-) 644 | -0.002987 |
|
||
| 1 6 7 1 | 2 1 1 2 | 16 3 | (-) 679 | -0.002612 |
|
||
| 1 6 7 1 | 5 1 1 2 | 19 3 | (-) 682 | -0.003977 |
|
||
| 7 2 1 5 | 1 2 2 1 | 3 13 | (-) 856 | 0.003870 |
|
||
| 1 2 7 5 | 1 2 1 1 | 15 13 | (-) 868 | -0.002809 |
|
||
| 7 1 1 6 | 1 1 1 1 | 1 14 | (-) 873 | 0.002987 |
|
||
| 7 1 1 6 | 1 1 2 1 | 3 14 | (-) 875 | 0.003977 |
|
||
| 7 1 1 6 | 1 4 2 1 | 3 17 | (-) 932 | -0.002612 |
|
||
| 3 1 5 6 | 2 3 1 1 | 13 16 | (-) 923 | 0.002809 |
|
||
| 1 1 7 6 | 2 3 1 1 | 16 16 | (-) 926 | 0.004237 |
|
||
| 1 1 7 6 | 1 4 1 1 | 15 17 | (+) 944 | 0.003439 |
|
||
| 1 1 7 6 | 1 4 1 1 | 15 17 | (-) 944 | 0.004237 |
|
||
| 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | -0.006526 |
|
||
| 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 1087 | -0.003192 |
|
||
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1108 | 0.005536 |
|
||
| 8 5 1 1 | 1 6 2 2 | 2 12 | (-) 1109 | -0.005744 |
|
||
| 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | 0.007096 |
|
||
| 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | -0.006739 |
|
||
| 7 5 2 1 | 1 4 1 2 | 3 10 | (+) 1088 | -0.002873 |
|
||
| 7 5 2 1 | 1 4 1 2 | 3 10 | (-) 1088 | 0.004716 |
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 1089 | -0.004223 |
|
||
| 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | -0.004718 |
|
||
| 7 5 2 1 | 1 6 1 2 | 3 12 | (-) 1110 | 0.007834 |
|
||
| 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | -0.007344 |
|
||
| 6 5 3 1 | 2 1 1 2 | 6 7 | (-) 1058 | 0.007834 |
|
||
| 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | -0.007068 |
|
||
| 4 5 5 1 | 1 5 1 1 | 7 5 | (-) 1037 | -0.003192 |
|
||
| 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | -0.007344 |
|
||
| 3 5 6 1 | 1 5 1 1 | 8 5 | (+) 1038 | -0.002873 |
|
||
| 3 5 6 1 | 1 5 1 1 | 8 5 | (-) 1038 | 0.004716 |
|
||
| 3 5 6 1 | 2 5 1 1 | 9 5 | (-) 1039 | -0.004223 |
|
||
| 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | -0.007068 |
|
||
| 3 5 6 1 | 1 1 1 2 | 8 7 | (-) 1060 | 0.005536 |
|
||
| 3 5 6 1 | 2 1 1 2 | 9 7 | (-) 1061 | -0.005744 |
|
||
| 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | 0.007096 |
|
||
| 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | -0.006739 |
|
||
| 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | -0.006526 |
|
||
| 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | -0.004718 |
|
||
| 8 1 1 5 | 1 1 1 1 | 1 17 | (-) 1163 | 0.003477 |
|
||
| 8 1 1 5 | 1 2 1 1 | 1 18 | (-) 1174 | -0.003621 |
|
||
| 8 1 1 5 | 1 3 2 1 | 2 19 | (+) 1186 | 0.003798 |
|
||
| 8 1 1 5 | 1 3 2 1 | 2 19 | (-) 1186 | -0.005488 |
|
||
| 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | -0.005423 |
|
||
| 6 1 3 5 | 2 2 1 1 | 6 18 | (+) 1179 | 0.004313 |
|
||
| 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | -0.004814 |
|
||
| 4 1 5 5 | 1 5 1 1 | 7 21 | (-) 1213 | 0.003477 |
|
||
| 2 1 7 5 | 2 2 1 1 | 11 18 | (-) 1184 | -0.003999 |
|
||
| 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | -0.004814 |
|
||
| 8 2 1 6 | 1 2 1 1 | 1 23 | (+) 1229 | 0.004313 |
|
||
| 6 2 3 6 | 2 2 1 1 | 6 23 | (-) 1234 | -0.005488 |
|
||
| 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | -0.005423 |
|
||
| 3 2 6 6 | 2 1 1 1 | 9 22 | (-) 1226 | -0.003621 |
|
||
| 3 2 6 6 | 1 2 1 1 | 8 23 | (-) 1236 | -0.003999 |
|
||
| 3 3 6 7 | 1 2 1 1 | 8 25 | (+) 1258 | -0.003798 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9884
|
||
|
||
|
||
Printed all single excitations greater than 0.199578
|
||
|
||
|
||
Printed all double excitations greater than 0.002597
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1468
|
||
Converging for 3 roots.
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.454794
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9642137937 26.2375920005
|
||
2 1.0453882085 28.4464601902
|
||
3 1.4616187700 39.7726699185
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -196.401760027347137
|
||
@@ 5 2 -196.320585612526486
|
||
@@ 5 3 -195.904355051049208
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.2376 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3782 %
|
||
|
||
Double Excitation Contribution : 1.6218 %
|
||
|
||
||T1||/||T2|| : 7.7885
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | -0.700600 |
|
||
| 3 7 | 1 1 | 24 | | 0.700600 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | 0.035471 |
|
||
| 3 6 7 6 | 2 1 1 1 | 25 21 | 525 | -0.027680 |
|
||
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.035471 |
|
||
| 3 7 7 7 | 2 1 1 1 | 25 23 | 575 | 0.027680 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9928
|
||
|
||
Printed all single excitations greater than 0.198372
|
||
|
||
Printed all double excitations greater than 0.025470
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.4465 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2491 %
|
||
|
||
Double Excitation Contribution : 1.7509 %
|
||
|
||
||T1||/||T2|| : 7.4908
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | 0.696195 |
|
||
| 3 7 | 1 1 | 24 | | 0.696195 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.035617 |
|
||
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.035617 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9859
|
||
|
||
Printed all single excitations greater than 0.198241
|
||
|
||
Printed all double excitations greater than 0.026465
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.7727 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8312 %
|
||
|
||
Double Excitation Contribution : 3.1688 %
|
||
|
||
||T1||/||T2|| : 5.5279
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 7 | | 0.968572 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | 0.049676 |
|
||
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.045774 |
|
||
| 5 1 1 1 | 2 3 2 2 | 8 8 | 183 | 0.047916 |
|
||
| 7 1 3 1 | 1 2 1 2 | 15 7 | 165 | 0.053281 |
|
||
| 1 1 5 1 | 1 2 1 2 | 17 7 | 167 | 0.053281 |
|
||
| 3 1 7 1 | 2 1 1 2 | 25 6 | 150 | -0.045639 |
|
||
| 2 5 6 5 | 2 3 1 1 | 23 17 | 423 | 0.037765 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9768
|
||
|
||
Printed all single excitations greater than 0.196806
|
||
|
||
Printed all double excitations greater than 0.035602
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.461619
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.964217 26.237666
|
||
2 1.045390 28.446507
|
||
3 1.461634 39.773084
|
||
|
||
Converged root to diff. -0.000015 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -195.904339817893401
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.2377 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3782 %
|
||
|
||
Double Excitation Contribution : 1.6218 %
|
||
|
||
||T1||/||T2|| : 7.7885
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | -0.700600 |
|
||
| 3 7 | 1 1 | 24 | | 0.700600 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | 0.035471 |
|
||
| 3 6 7 6 | 2 1 1 1 | 25 21 | 525 | -0.027680 |
|
||
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.035471 |
|
||
| 3 7 7 7 | 2 1 1 1 | 25 23 | 575 | 0.027680 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9928
|
||
|
||
Printed all single excitations greater than 0.198372
|
||
|
||
Printed all double excitations greater than 0.025470
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.4465 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2491 %
|
||
|
||
Double Excitation Contribution : 1.7509 %
|
||
|
||
||T1||/||T2|| : 7.4908
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | 0.696196 |
|
||
| 3 7 | 1 1 | 24 | | 0.696196 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.035617 |
|
||
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.035617 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9859
|
||
|
||
Printed all single excitations greater than 0.198241
|
||
|
||
Printed all double excitations greater than 0.026465
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.7731 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8312 %
|
||
|
||
Double Excitation Contribution : 3.1688 %
|
||
|
||
||T1||/||T2|| : 5.5279
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 7 | | 0.968572 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | 0.049676 |
|
||
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.045774 |
|
||
| 5 1 1 1 | 2 3 2 2 | 8 8 | 183 | 0.047916 |
|
||
| 7 1 3 1 | 1 2 1 2 | 15 7 | 165 | 0.053281 |
|
||
| 1 1 5 1 | 1 2 1 2 | 17 7 | 167 | 0.053281 |
|
||
| 3 1 7 1 | 2 1 1 2 | 25 6 | 150 | -0.045639 |
|
||
| 2 5 6 5 | 2 3 1 1 | 23 17 | 423 | 0.037765 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9768
|
||
|
||
Printed all single excitations greater than 0.196806
|
||
|
||
Printed all double excitations greater than 0.035602
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.045390
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.964098 26.234451
|
||
2 1.045330 28.444888
|
||
|
||
Converged root to diff. 0.000059 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -196.320643372047925
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.2345 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3856 %
|
||
|
||
Double Excitation Contribution : 1.6144 %
|
||
|
||
||T1||/||T2|| : 7.8065
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | -0.700627 |
|
||
| 3 7 | 1 1 | 24 | | 0.700627 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | 0.035389 |
|
||
| 3 6 7 6 | 2 1 1 1 | 25 21 | 525 | -0.027636 |
|
||
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.035389 |
|
||
| 3 7 7 7 | 2 1 1 1 | 25 23 | 575 | 0.027636 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9929
|
||
|
||
Printed all single excitations greater than 0.198379
|
||
|
||
Printed all double excitations greater than 0.025412
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.4449 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2566 %
|
||
|
||
Double Excitation Contribution : 1.7434 %
|
||
|
||
||T1||/||T2|| : 7.5074
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | 0.696214 |
|
||
| 3 7 | 1 1 | 24 | | 0.696214 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.035522 |
|
||
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.035522 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9859
|
||
|
||
Printed all single excitations greater than 0.198249
|
||
|
||
Printed all double excitations greater than 0.026407
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.964098
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.964081 26.233976
|
||
|
||
Converged root to diff. 0.000017 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -196.401892916217236
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.2340 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3868 %
|
||
|
||
Double Excitation Contribution : 1.6132 %
|
||
|
||
||T1||/||T2|| : 7.8094
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | -0.700632 |
|
||
| 3 7 | 1 1 | 24 | | 0.700632 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | 0.035380 |
|
||
| 3 6 7 6 | 2 1 1 1 | 25 21 | 525 | -0.027630 |
|
||
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.035380 |
|
||
| 3 7 7 7 | 2 1 1 1 | 25 23 | 575 | 0.027630 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9929
|
||
|
||
Printed all single excitations greater than 0.198380
|
||
|
||
Printed all double excitations greater than 0.025403
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2911
|
||
Converging for 3 roots.
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.394677
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8857011615 24.1011546017
|
||
2 0.9314734315 25.3466814268
|
||
3 1.4009806324 38.1226222590
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -196.480272659496933
|
||
@@ 5 2 -196.434500389498623
|
||
@@ 5 3 -195.964993188631126
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.1012 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5895 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1120 % / 0.2985 %
|
||
|
||
||T1||/||T2|| : 15.5766
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | 0.699740 |
|
||
| 3 7 | 1 1 | 24 | | 0.699740 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | -0.016109 |
|
||
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | -0.016109 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9898
|
||
|
||
|
||
Printed all single excitations greater than 0.199589
|
||
|
||
|
||
Printed all double excitations greater than 0.012813
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.3467 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5309 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1133 % / 0.3558 %
|
||
|
||
||T1||/||T2|| : 14.5667
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | 0.703733 |
|
||
| 3 7 | 1 1 | 24 | | -0.703733 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | -0.016629 |
|
||
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | 0.016629 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9955
|
||
|
||
|
||
Printed all single excitations greater than 0.199530
|
||
|
||
|
||
Printed all double excitations greater than 0.013698
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 38.1226 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1167 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2731 % / 0.6102 %
|
||
|
||
||T1||/||T2|| : 10.5932
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 17 | | -0.221522 |
|
||
| 5 1 | 1 2 | 7 | | 0.960393 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 2 3 2 2 | 8 8 | (-) 183 | 0.019452 |
|
||
| 7 1 3 1 | 1 2 1 2 | 15 7 | (+) 165 | 0.023626 |
|
||
| 7 1 3 1 | 1 2 1 2 | 15 7 | (-) 165 | -0.026610 |
|
||
| 1 1 5 1 | 1 2 1 2 | 17 7 | (+) 167 | 0.023626 |
|
||
| 1 1 5 1 | 1 2 1 2 | 17 7 | (-) 167 | -0.026610 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9871
|
||
|
||
|
||
Printed all single excitations greater than 0.199115
|
||
|
||
|
||
Printed all double excitations greater than 0.018796
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.400981
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.885705 24.101264
|
||
2 0.931477 25.346778
|
||
3 1.400996 38.123035
|
||
|
||
Converged root to diff. -0.000015 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -195.964978022024951
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.1013 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5895 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1120 % / 0.2985 %
|
||
|
||
||T1||/||T2|| : 15.5766
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | 0.699740 |
|
||
| 3 7 | 1 1 | 24 | | 0.699740 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | -0.016109 |
|
||
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | -0.016109 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9898
|
||
|
||
|
||
Printed all single excitations greater than 0.199589
|
||
|
||
|
||
Printed all double excitations greater than 0.012813
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.3468 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5309 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1133 % / 0.3558 %
|
||
|
||
||T1||/||T2|| : 14.5667
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | 0.703733 |
|
||
| 3 7 | 1 1 | 24 | | -0.703733 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | -0.016629 |
|
||
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | 0.016629 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9955
|
||
|
||
|
||
Printed all single excitations greater than 0.199530
|
||
|
||
|
||
Printed all double excitations greater than 0.013698
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 38.1230 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1167 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2731 % / 0.6102 %
|
||
|
||
||T1||/||T2|| : 10.5932
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 17 | | -0.221522 |
|
||
| 5 1 | 1 2 | 7 | | 0.960393 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 2 3 2 2 | 8 8 | (-) 183 | 0.019452 |
|
||
| 7 1 3 1 | 1 2 1 2 | 15 7 | (+) 165 | 0.023626 |
|
||
| 7 1 3 1 | 1 2 1 2 | 15 7 | (-) 165 | -0.026610 |
|
||
| 1 1 5 1 | 1 2 1 2 | 17 7 | (+) 167 | 0.023626 |
|
||
| 1 1 5 1 | 1 2 1 2 | 17 7 | (-) 167 | -0.026610 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9871
|
||
|
||
|
||
Printed all single excitations greater than 0.199115
|
||
|
||
|
||
Printed all double excitations greater than 0.018796
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.931477
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.885519 24.096205
|
||
2 0.931333 25.342861
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.931333
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.885519 24.096203
|
||
2 0.931333 25.342859
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -196.434640862601526
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.0962 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5916 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1115 % / 0.2969 %
|
||
|
||
||T1||/||T2|| : 15.6168
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | 0.699750 |
|
||
| 3 7 | 1 1 | 24 | | 0.699750 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | -0.016038 |
|
||
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | -0.016038 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9899
|
||
|
||
|
||
Printed all single excitations greater than 0.199591
|
||
|
||
|
||
Printed all double excitations greater than 0.012781
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.3429 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5333 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1127 % / 0.3540 %
|
||
|
||
||T1||/||T2|| : 14.6033
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | 0.703744 |
|
||
| 3 7 | 1 1 | 24 | | -0.703744 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | -0.016552 |
|
||
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | 0.016552 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9955
|
||
|
||
|
||
Printed all single excitations greater than 0.199533
|
||
|
||
|
||
Printed all double excitations greater than 0.013664
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.885519
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.885496 24.095562
|
||
|
||
Converged root to diff. 0.000024 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -196.480478171958026
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.0956 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5916 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1115 % / 0.2969 %
|
||
|
||
||T1||/||T2|| : 15.6168
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | 0.699750 |
|
||
| 3 7 | 1 1 | 24 | | 0.699750 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | -0.016038 |
|
||
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | -0.016038 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9899
|
||
|
||
|
||
Printed all single excitations greater than 0.199591
|
||
|
||
|
||
Printed all double excitations greater than 0.012781
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1368
|
||
Converging for 3 roots.
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.661876
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9474465371 25.7813317382
|
||
2 1.2793118845 34.8118472141
|
||
3 1.6552130068 45.0406370784
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -196.418527283975067
|
||
@@ 6 2 -196.086661936508875
|
||
@@ 6 3 -195.710760814194288
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.7813 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5791 %
|
||
|
||
Double Excitation Contribution : 2.4209 %
|
||
|
||
||T1||/||T2|| : 6.3488
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 14 | | 0.982648 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 4 5 1 1 | 4 17 | 404 | -0.031897 |
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | 0.032199 |
|
||
| 1 5 5 6 | 1 1 1 1 | 17 13 | 317 | 0.034819 |
|
||
| 6 5 1 5 | 2 4 2 1 | 4 18 | 802 | 0.032870 |
|
||
| 5 5 2 5 | 6 4 1 1 | 10 18 | 808 | 0.063774 |
|
||
| 2 5 5 5 | 1 4 1 1 | 12 18 | 810 | 0.045794 |
|
||
| 4 5 7 5 | 1 3 1 1 | 19 17 | 798 | -0.033367 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9885
|
||
|
||
Printed all single excitations greater than 0.197564
|
||
|
||
Printed all double excitations greater than 0.031118
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.8118 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8714 %
|
||
|
||
Double Excitation Contribution : 2.1286 %
|
||
|
||
||T1||/||T2|| : 6.7809
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 15 | | 0.981092 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 5 5 1 1 | 5 17 | 405 | -0.030304 |
|
||
| 1 5 6 5 | 2 5 1 1 | 15 19 | 832 | 0.043472 |
|
||
| 1 5 6 5 | 4 5 1 1 | 17 19 | 834 | 0.029680 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9830
|
||
|
||
Printed all single excitations greater than 0.197860
|
||
|
||
Printed all double excitations greater than 0.029179
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 45.0406 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 71.9825 %
|
||
|
||
Double Excitation Contribution : 28.0175 %
|
||
|
||
||T1||/||T2|| : 1.6029
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 5 | | 0.839482 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.403389 |
|
||
| 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.181765 |
|
||
| 7 5 2 7 | 2 1 1 1 | 4 14 | 1287 | -0.201649 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9701
|
||
|
||
Printed all single excitations greater than 0.169685
|
||
|
||
Printed all double excitations greater than 0.105863
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.655213
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.947439 25.781126
|
||
2 1.279308 34.811755
|
||
3 1.655254 45.041746
|
||
|
||
Converged root to diff. -0.000041 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -195.710720055081879
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.7811 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5792 %
|
||
|
||
Double Excitation Contribution : 2.4208 %
|
||
|
||
||T1||/||T2|| : 6.3489
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 14 | | 0.982649 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 4 5 1 1 | 4 17 | 404 | -0.031897 |
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | 0.032190 |
|
||
| 1 5 5 6 | 1 1 1 1 | 17 13 | 317 | 0.034819 |
|
||
| 6 5 1 5 | 2 4 2 1 | 4 18 | 802 | 0.032870 |
|
||
| 5 5 2 5 | 6 4 1 1 | 10 18 | 808 | 0.063774 |
|
||
| 2 5 5 5 | 1 4 1 1 | 12 18 | 810 | 0.045795 |
|
||
| 4 5 7 5 | 1 3 1 1 | 19 17 | 798 | -0.033367 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9885
|
||
|
||
Printed all single excitations greater than 0.197564
|
||
|
||
Printed all double excitations greater than 0.031118
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.8118 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8715 %
|
||
|
||
Double Excitation Contribution : 2.1285 %
|
||
|
||
||T1||/||T2|| : 6.7809
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 15 | | 0.981092 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 5 5 1 1 | 5 17 | 405 | -0.030304 |
|
||
| 1 5 6 5 | 2 5 1 1 | 15 19 | 832 | 0.043471 |
|
||
| 1 5 6 5 | 4 5 1 1 | 17 19 | 834 | 0.029680 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9830
|
||
|
||
Printed all single excitations greater than 0.197860
|
||
|
||
Printed all double excitations greater than 0.029179
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 45.0417 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 72.0524 %
|
||
|
||
Double Excitation Contribution : 27.9476 %
|
||
|
||
||T1||/||T2|| : 1.6057
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 5 | | 0.839896 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.402815 |
|
||
| 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.181512 |
|
||
| 7 5 2 7 | 2 1 1 1 | 4 14 | 1287 | -0.201293 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9701
|
||
|
||
Printed all single excitations greater than 0.169767
|
||
|
||
Printed all double excitations greater than 0.105731
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.279308
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.947091 25.771659
|
||
2 1.279181 34.808299
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.279181
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.947091 25.771656
|
||
2 1.279181 34.808297
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -196.086792396666169
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.7717 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6003 %
|
||
|
||
Double Excitation Contribution : 2.3997 %
|
||
|
||
||T1||/||T2|| : 6.3774
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 14 | | 0.982760 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 4 5 1 1 | 4 17 | 404 | -0.031771 |
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | 0.031723 |
|
||
| 1 5 5 6 | 1 1 1 1 | 17 13 | 317 | 0.034610 |
|
||
| 6 5 1 5 | 2 4 2 1 | 4 18 | 802 | 0.032678 |
|
||
| 5 5 2 5 | 6 4 1 1 | 10 18 | 808 | 0.063497 |
|
||
| 2 5 5 5 | 1 4 1 1 | 12 18 | 810 | 0.045518 |
|
||
| 4 5 7 5 | 1 3 1 1 | 19 17 | 798 | -0.033250 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9886
|
||
|
||
Printed all single excitations greater than 0.197586
|
||
|
||
Printed all double excitations greater than 0.030982
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.8083 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8844 %
|
||
|
||
Double Excitation Contribution : 2.1156 %
|
||
|
||
||T1||/||T2|| : 6.8020
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 15 | | 0.981163 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 5 5 1 1 | 5 17 | 405 | -0.030219 |
|
||
| 1 5 6 5 | 2 5 1 1 | 15 19 | 832 | 0.043284 |
|
||
| 1 5 6 5 | 4 5 1 1 | 17 19 | 834 | 0.029535 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9830
|
||
|
||
Printed all single excitations greater than 0.197873
|
||
|
||
Printed all double excitations greater than 0.029090
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.947091
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.946835 25.764680
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.946835
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.946834 25.764675
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -196.419139422363457
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.7647 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6159 %
|
||
|
||
Double Excitation Contribution : 2.3841 %
|
||
|
||
||T1||/||T2|| : 6.3988
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 14 | | 0.982843 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 4 5 1 1 | 4 17 | 404 | -0.031680 |
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | 0.031383 |
|
||
| 1 5 5 6 | 1 1 1 1 | 17 13 | 317 | 0.034461 |
|
||
| 6 5 1 5 | 2 4 2 1 | 4 18 | 802 | 0.032537 |
|
||
| 5 5 2 5 | 6 4 1 1 | 10 18 | 808 | 0.063288 |
|
||
| 2 5 5 5 | 1 4 1 1 | 12 18 | 810 | 0.045318 |
|
||
| 4 5 7 5 | 1 3 1 1 | 19 17 | 798 | -0.033158 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9886
|
||
|
||
Printed all single excitations greater than 0.197601
|
||
|
||
Printed all double excitations greater than 0.030881
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2717
|
||
Converging for 3 roots.
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.644016
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9391342436 25.5551427263
|
||
2 1.2258038271 33.3558189065
|
||
3 1.6401165097 44.6298404952
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -196.426839577469138
|
||
@@ 6 2 -196.140169993886161
|
||
@@ 6 3 -195.725857311307976
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.5551 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3779 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1307 % / 0.4914 %
|
||
|
||
||T1||/||T2|| : 12.6392
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 14 | | 0.992645 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 5 | 2 4 2 1 | 4 18 | (-) 802 | -0.018222 |
|
||
| 5 5 2 5 | 6 4 1 1 | 10 18 | (-) 808 | -0.027136 |
|
||
| 2 5 5 5 | 1 4 1 1 | 12 18 | (+) 810 | 0.016777 |
|
||
| 2 5 5 5 | 1 4 1 1 | 12 18 | (-) 810 | -0.023513 |
|
||
| 4 5 7 5 | 1 3 1 1 | 19 17 | (-) 798 | 0.017487 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9938
|
||
|
||
|
||
Printed all single excitations greater than 0.199377
|
||
|
||
|
||
Printed all double excitations greater than 0.015774
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.3558 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3521 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1740 % / 0.4740 %
|
||
|
||
||T1||/||T2|| : 12.3828
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 15 | | 0.979107 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 6 5 | 2 5 1 1 | 15 19 | (-) 832 | -0.020781 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9793
|
||
|
||
|
||
Printed all single excitations greater than 0.199351
|
||
|
||
|
||
Printed all double excitations greater than 0.016099
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 44.6298 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.1519 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3170 % / 7.5311 %
|
||
|
||
||T1||/||T2|| : 3.4267
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 5 | | 0.943945 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.207429 |
|
||
| 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.100868 |
|
||
| 7 5 2 7 | 2 1 1 1 | 4 14 | (-) 1287 | -0.100082 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9769
|
||
|
||
|
||
Printed all single excitations greater than 0.191992
|
||
|
||
|
||
Printed all double excitations greater than 0.056029
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.640117
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.939128 25.554981
|
||
2 1.225801 33.355737
|
||
3 1.640111 44.629690
|
||
|
||
Converged root to diff. 0.000006 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -195.725862857401268
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.5550 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3779 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1307 % / 0.4914 %
|
||
|
||
||T1||/||T2|| : 12.6392
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 14 | | 0.992645 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 5 | 2 4 2 1 | 4 18 | (-) 802 | -0.018222 |
|
||
| 5 5 2 5 | 6 4 1 1 | 10 18 | (-) 808 | -0.027136 |
|
||
| 2 5 5 5 | 1 4 1 1 | 12 18 | (+) 810 | 0.016777 |
|
||
| 2 5 5 5 | 1 4 1 1 | 12 18 | (-) 810 | -0.023513 |
|
||
| 4 5 7 5 | 1 3 1 1 | 19 17 | (-) 798 | 0.017487 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9938
|
||
|
||
|
||
Printed all single excitations greater than 0.199377
|
||
|
||
|
||
Printed all double excitations greater than 0.015774
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.3557 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3521 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1740 % / 0.4740 %
|
||
|
||
||T1||/||T2|| : 12.3828
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 15 | | 0.979107 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 6 5 | 2 5 1 1 | 15 19 | (-) 832 | -0.020781 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9793
|
||
|
||
|
||
Printed all single excitations greater than 0.199351
|
||
|
||
|
||
Printed all double excitations greater than 0.016099
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 44.6297 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.1519 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3170 % / 7.5311 %
|
||
|
||
||T1||/||T2|| : 3.4267
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 5 | | 0.943946 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.207429 |
|
||
| 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.100868 |
|
||
| 7 5 2 7 | 2 1 1 1 | 4 14 | (-) 1287 | -0.100082 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9769
|
||
|
||
|
||
Printed all single excitations greater than 0.191992
|
||
|
||
|
||
Printed all double excitations greater than 0.056029
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.225801
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.938716 25.543759
|
||
2 1.225654 33.351729
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.225654
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.938716 25.543754
|
||
2 1.225653 33.351726
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -196.140320400987633
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.5438 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3834 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1297 % / 0.4870 %
|
||
|
||
||T1||/||T2|| : 12.6954
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 14 | | 0.992675 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 5 | 2 4 2 1 | 4 18 | (-) 802 | -0.018091 |
|
||
| 5 5 2 5 | 6 4 1 1 | 10 18 | (-) 808 | -0.026976 |
|
||
| 2 5 5 5 | 1 4 1 1 | 12 18 | (+) 810 | 0.016634 |
|
||
| 2 5 5 5 | 1 4 1 1 | 12 18 | (-) 810 | -0.023366 |
|
||
| 4 5 7 5 | 1 3 1 1 | 19 17 | (-) 798 | 0.017420 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9938
|
||
|
||
|
||
Printed all single excitations greater than 0.199382
|
||
|
||
|
||
Printed all double excitations greater than 0.015705
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.3517 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3575 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1725 % / 0.4700 %
|
||
|
||
||T1||/||T2|| : 12.4351
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 15 | | 0.979134 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 6 5 | 2 5 1 1 | 15 19 | (-) 832 | -0.020676 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9794
|
||
|
||
|
||
Printed all single excitations greater than 0.199356
|
||
|
||
|
||
Printed all double excitations greater than 0.016032
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.938716
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.938478 25.537298
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.938478
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.938478 25.537291
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -196.427495628951618
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.5373 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3866 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1291 % / 0.4843 %
|
||
|
||
||T1||/||T2|| : 12.7292
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 14 | | 0.992693 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 5 | 2 4 2 1 | 4 18 | (-) 802 | -0.018015 |
|
||
| 5 5 2 5 | 6 4 1 1 | 10 18 | (-) 808 | -0.026886 |
|
||
| 2 5 5 5 | 1 4 1 1 | 12 18 | (+) 810 | 0.016558 |
|
||
| 2 5 5 5 | 1 4 1 1 | 12 18 | (-) 810 | -0.023286 |
|
||
| 4 5 7 5 | 1 3 1 1 | 19 17 | (-) 798 | 0.017383 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9938
|
||
|
||
|
||
Printed all single excitations greater than 0.199386
|
||
|
||
|
||
Printed all double excitations greater than 0.015664
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1368
|
||
Converging for 3 roots.
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.661876
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9474465371 25.7813317382
|
||
2 1.2793118845 34.8118472141
|
||
3 1.6552130068 45.0406370784
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -196.418527283975038
|
||
@@ 7 2 -196.086661936508847
|
||
@@ 7 3 -195.710760814194288
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.7813 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5791 %
|
||
|
||
Double Excitation Contribution : 2.4209 %
|
||
|
||
||T1||/||T2|| : 6.3488
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 15 | | 0.982648 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 8 5 6 | 2 1 1 1 | 18 13 | 318 | 0.034819 |
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | 0.032199 |
|
||
| 1 5 5 7 | 2 5 1 1 | 18 18 | 443 | -0.031897 |
|
||
| 5 5 3 5 | 2 5 1 1 | 7 19 | 1033 | -0.033367 |
|
||
| 5 5 3 5 | 4 5 1 1 | 9 19 | 1035 | 0.032870 |
|
||
| 1 5 7 5 | 1 5 1 1 | 15 19 | 1041 | 0.045794 |
|
||
| 1 5 7 5 | 3 5 1 1 | 17 19 | 1043 | 0.063774 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9885
|
||
|
||
Printed all single excitations greater than 0.197564
|
||
|
||
Printed all double excitations greater than 0.031118
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.8118 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8714 %
|
||
|
||
Double Excitation Contribution : 2.1286 %
|
||
|
||
||T1||/||T2|| : 6.7809
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 16 | | 0.981092 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 5 7 | 3 5 1 1 | 19 18 | 444 | -0.030304 |
|
||
| 7 6 1 6 | 1 1 1 1 | 1 21 | 1065 | 0.029680 |
|
||
| 7 6 1 6 | 1 1 2 1 | 3 21 | 1067 | 0.043472 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9830
|
||
|
||
Printed all single excitations greater than 0.197860
|
||
|
||
Printed all double excitations greater than 0.029179
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 45.0406 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 71.9825 %
|
||
|
||
Double Excitation Contribution : 28.0175 %
|
||
|
||
||T1||/||T2|| : 1.6029
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 6 | | 0.839482 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.403389 |
|
||
| 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.181765 |
|
||
| 3 5 6 6 | 1 5 1 1 | 8 17 | 1324 | -0.201649 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9701
|
||
|
||
Printed all single excitations greater than 0.169685
|
||
|
||
Printed all double excitations greater than 0.105863
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.655213
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.947439 25.781126
|
||
2 1.279308 34.811755
|
||
3 1.655254 45.041746
|
||
|
||
Converged root to diff. -0.000041 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -195.710720055081879
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.7811 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5792 %
|
||
|
||
Double Excitation Contribution : 2.4208 %
|
||
|
||
||T1||/||T2|| : 6.3489
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 15 | | 0.982649 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 8 5 6 | 2 1 1 1 | 18 13 | 318 | 0.034819 |
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | 0.032190 |
|
||
| 1 5 5 7 | 2 5 1 1 | 18 18 | 443 | -0.031897 |
|
||
| 5 5 3 5 | 2 5 1 1 | 7 19 | 1033 | -0.033367 |
|
||
| 5 5 3 5 | 4 5 1 1 | 9 19 | 1035 | 0.032870 |
|
||
| 1 5 7 5 | 1 5 1 1 | 15 19 | 1041 | 0.045795 |
|
||
| 1 5 7 5 | 3 5 1 1 | 17 19 | 1043 | 0.063774 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9885
|
||
|
||
Printed all single excitations greater than 0.197564
|
||
|
||
Printed all double excitations greater than 0.031118
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.8118 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8715 %
|
||
|
||
Double Excitation Contribution : 2.1285 %
|
||
|
||
||T1||/||T2|| : 6.7809
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 16 | | 0.981092 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 5 7 | 3 5 1 1 | 19 18 | 444 | -0.030304 |
|
||
| 7 6 1 6 | 1 1 1 1 | 1 21 | 1065 | 0.029680 |
|
||
| 7 6 1 6 | 1 1 2 1 | 3 21 | 1067 | 0.043471 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9830
|
||
|
||
Printed all single excitations greater than 0.197860
|
||
|
||
Printed all double excitations greater than 0.029179
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 45.0417 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 72.0524 %
|
||
|
||
Double Excitation Contribution : 27.9476 %
|
||
|
||
||T1||/||T2|| : 1.6057
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 6 | | 0.839896 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.402815 |
|
||
| 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.181512 |
|
||
| 3 5 6 6 | 1 5 1 1 | 8 17 | 1324 | -0.201293 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9701
|
||
|
||
Printed all single excitations greater than 0.169767
|
||
|
||
Printed all double excitations greater than 0.105731
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.279308
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.947091 25.771659
|
||
2 1.279181 34.808299
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.279181
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.947091 25.771656
|
||
2 1.279181 34.808297
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -196.086792396666169
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.7717 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6003 %
|
||
|
||
Double Excitation Contribution : 2.3997 %
|
||
|
||
||T1||/||T2|| : 6.3774
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 15 | | 0.982760 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 8 5 6 | 2 1 1 1 | 18 13 | 318 | 0.034610 |
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | 0.031723 |
|
||
| 1 5 5 7 | 2 5 1 1 | 18 18 | 443 | -0.031771 |
|
||
| 5 5 3 5 | 2 5 1 1 | 7 19 | 1033 | -0.033250 |
|
||
| 5 5 3 5 | 4 5 1 1 | 9 19 | 1035 | 0.032678 |
|
||
| 1 5 7 5 | 1 5 1 1 | 15 19 | 1041 | 0.045518 |
|
||
| 1 5 7 5 | 3 5 1 1 | 17 19 | 1043 | 0.063497 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9886
|
||
|
||
Printed all single excitations greater than 0.197586
|
||
|
||
Printed all double excitations greater than 0.030982
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.8083 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8844 %
|
||
|
||
Double Excitation Contribution : 2.1156 %
|
||
|
||
||T1||/||T2|| : 6.8020
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 16 | | 0.981163 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 5 7 | 3 5 1 1 | 19 18 | 444 | -0.030219 |
|
||
| 7 6 1 6 | 1 1 1 1 | 1 21 | 1065 | 0.029535 |
|
||
| 7 6 1 6 | 1 1 2 1 | 3 21 | 1067 | 0.043284 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9830
|
||
|
||
Printed all single excitations greater than 0.197873
|
||
|
||
Printed all double excitations greater than 0.029090
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.947091
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.946835 25.764680
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.946835
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.946834 25.764675
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -196.419139422363429
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.7647 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6159 %
|
||
|
||
Double Excitation Contribution : 2.3841 %
|
||
|
||
||T1||/||T2|| : 6.3988
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 15 | | 0.982843 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 8 5 6 | 2 1 1 1 | 18 13 | 318 | 0.034461 |
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | 0.031383 |
|
||
| 1 5 5 7 | 2 5 1 1 | 18 18 | 443 | -0.031680 |
|
||
| 5 5 3 5 | 2 5 1 1 | 7 19 | 1033 | -0.033158 |
|
||
| 5 5 3 5 | 4 5 1 1 | 9 19 | 1035 | 0.032537 |
|
||
| 1 5 7 5 | 1 5 1 1 | 15 19 | 1041 | 0.045318 |
|
||
| 1 5 7 5 | 3 5 1 1 | 17 19 | 1043 | 0.063288 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9886
|
||
|
||
Printed all single excitations greater than 0.197601
|
||
|
||
Printed all double excitations greater than 0.030881
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2717
|
||
Converging for 3 roots.
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.644016
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9391342436 25.5551427263
|
||
2 1.2258038271 33.3558189065
|
||
3 1.6401165097 44.6298404952
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -196.426839577469138
|
||
@@ 7 2 -196.140169993886161
|
||
@@ 7 3 -195.725857311307976
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.5551 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3779 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1307 % / 0.4914 %
|
||
|
||
||T1||/||T2|| : 12.6392
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 15 | | 0.992645 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 1 6 | 1 2 1 1 | 1 9 | (+) 628 | -0.016777 |
|
||
| 5 5 3 5 | 2 5 1 1 | 7 19 | (-) 1033 | 0.017487 |
|
||
| 5 5 3 5 | 4 5 1 1 | 9 19 | (-) 1035 | -0.018222 |
|
||
| 1 5 7 5 | 1 5 1 1 | 15 19 | (-) 1041 | -0.023513 |
|
||
| 1 5 7 5 | 3 5 1 1 | 17 19 | (-) 1043 | -0.027136 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9938
|
||
|
||
|
||
Printed all single excitations greater than 0.199377
|
||
|
||
|
||
Printed all double excitations greater than 0.015774
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.3558 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3521 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1740 % / 0.4740 %
|
||
|
||
||T1||/||T2|| : 12.3828
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 16 | | 0.979107 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 6 | 1 1 2 1 | 3 21 | (-) 1067 | -0.020781 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9793
|
||
|
||
|
||
Printed all single excitations greater than 0.199351
|
||
|
||
|
||
Printed all double excitations greater than 0.016099
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 44.6298 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.1519 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3170 % / 7.5311 %
|
||
|
||
||T1||/||T2|| : 3.4267
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 6 | | 0.943945 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.207429 |
|
||
| 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.100868 |
|
||
| 3 5 6 6 | 1 5 1 1 | 8 17 | (-) 1324 | -0.100082 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9769
|
||
|
||
|
||
Printed all single excitations greater than 0.191992
|
||
|
||
|
||
Printed all double excitations greater than 0.056029
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.640117
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.939128 25.554981
|
||
2 1.225801 33.355737
|
||
3 1.640111 44.629690
|
||
|
||
Converged root to diff. 0.000006 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -195.725862857401268
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.5550 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3779 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1307 % / 0.4914 %
|
||
|
||
||T1||/||T2|| : 12.6392
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 15 | | 0.992645 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 1 6 | 1 2 1 1 | 1 9 | (+) 628 | -0.016777 |
|
||
| 5 5 3 5 | 2 5 1 1 | 7 19 | (-) 1033 | 0.017487 |
|
||
| 5 5 3 5 | 4 5 1 1 | 9 19 | (-) 1035 | -0.018222 |
|
||
| 1 5 7 5 | 1 5 1 1 | 15 19 | (-) 1041 | -0.023513 |
|
||
| 1 5 7 5 | 3 5 1 1 | 17 19 | (-) 1043 | -0.027136 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9938
|
||
|
||
|
||
Printed all single excitations greater than 0.199377
|
||
|
||
|
||
Printed all double excitations greater than 0.015774
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.3557 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3521 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1740 % / 0.4740 %
|
||
|
||
||T1||/||T2|| : 12.3828
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 16 | | 0.979107 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 6 | 1 1 2 1 | 3 21 | (-) 1067 | -0.020781 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9793
|
||
|
||
|
||
Printed all single excitations greater than 0.199351
|
||
|
||
|
||
Printed all double excitations greater than 0.016099
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 44.6297 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.1519 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3170 % / 7.5311 %
|
||
|
||
||T1||/||T2|| : 3.4267
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 6 | | 0.943946 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.207429 |
|
||
| 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.100868 |
|
||
| 3 5 6 6 | 1 5 1 1 | 8 17 | (-) 1324 | -0.100082 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9769
|
||
|
||
|
||
Printed all single excitations greater than 0.191992
|
||
|
||
|
||
Printed all double excitations greater than 0.056029
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.225801
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.938716 25.543759
|
||
2 1.225654 33.351729
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.225654
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.938716 25.543754
|
||
2 1.225653 33.351726
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -196.140320400987633
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.5438 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3834 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1297 % / 0.4870 %
|
||
|
||
||T1||/||T2|| : 12.6954
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 15 | | 0.992675 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 1 6 | 1 2 1 1 | 1 9 | (+) 628 | -0.016634 |
|
||
| 5 5 3 5 | 2 5 1 1 | 7 19 | (-) 1033 | 0.017420 |
|
||
| 5 5 3 5 | 4 5 1 1 | 9 19 | (-) 1035 | -0.018091 |
|
||
| 1 5 7 5 | 1 5 1 1 | 15 19 | (-) 1041 | -0.023366 |
|
||
| 1 5 7 5 | 3 5 1 1 | 17 19 | (-) 1043 | -0.026976 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9938
|
||
|
||
|
||
Printed all single excitations greater than 0.199382
|
||
|
||
|
||
Printed all double excitations greater than 0.015705
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.3517 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3575 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1725 % / 0.4700 %
|
||
|
||
||T1||/||T2|| : 12.4351
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 16 | | 0.979134 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 6 | 1 1 2 1 | 3 21 | (-) 1067 | -0.020676 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9794
|
||
|
||
|
||
Printed all single excitations greater than 0.199356
|
||
|
||
|
||
Printed all double excitations greater than 0.016032
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.938716
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.938478 25.537298
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.938478
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.938478 25.537291
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -196.427495628951618
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.5373 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3866 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1291 % / 0.4843 %
|
||
|
||
||T1||/||T2|| : 12.7292
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 15 | | 0.992693 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 1 6 | 1 2 1 1 | 1 9 | (+) 628 | -0.016558 |
|
||
| 5 5 3 5 | 2 5 1 1 | 7 19 | (-) 1033 | 0.017383 |
|
||
| 5 5 3 5 | 4 5 1 1 | 9 19 | (-) 1035 | -0.018015 |
|
||
| 1 5 7 5 | 1 5 1 1 | 15 19 | (-) 1041 | -0.023286 |
|
||
| 1 5 7 5 | 3 5 1 1 | 17 19 | (-) 1043 | -0.026886 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9938
|
||
|
||
|
||
Printed all single excitations greater than 0.199386
|
||
|
||
|
||
Printed all double excitations greater than 0.015664
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1272
|
||
Converging for 3 roots.
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.907245
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9643790501 26.2420888567
|
||
2 0.9648105954 26.2538318024
|
||
3 1.7039807288 46.3676742969
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -196.401594770916091
|
||
@@ 8 2 -196.401163225591290
|
||
@@ 8 3 -195.661993092261213
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.2421 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3688 %
|
||
|
||
Double Excitation Contribution : 1.6312 %
|
||
|
||
||T1||/||T2|| : 7.7656
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.700565 |
|
||
| 3 6 | 1 1 | 8 | | 0.700564 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | 0.030719 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | 0.030719 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9917
|
||
|
||
Printed all single excitations greater than 0.198362
|
||
|
||
Printed all double excitations greater than 0.025544
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.2538 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4174 %
|
||
|
||
Double Excitation Contribution : 1.5826 %
|
||
|
||
||T1||/||T2|| : 7.8859
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.700541 |
|
||
| 3 6 | 1 1 | 8 | | -0.700540 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | -0.030448 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | 0.030448 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9916
|
||
|
||
Printed all single excitations greater than 0.198411
|
||
|
||
Printed all double excitations greater than 0.025160
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 46.3677 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0403 %
|
||
|
||
Double Excitation Contribution : 99.9597 %
|
||
|
||
||T1||/||T2|| : 0.0201
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | -0.013868 |
|
||
| 3 6 | 1 1 | 8 | | 0.013868 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 6 7 | 1 1 1 1 | 14 14 | 536 | -0.702616 |
|
||
| 3 5 5 6 | 2 3 1 1 | 13 15 | 915 | 0.702616 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9938
|
||
|
||
Printed all single excitations greater than 0.004013
|
||
|
||
Printed all double excitations greater than 0.199960
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.703981
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.964299 26.239916
|
||
2 0.964730 26.251647
|
||
3 1.714163 46.644753
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.714163
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.964304 26.240042
|
||
2 0.964735 26.251776
|
||
3 1.713681 46.631638
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.713681
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.964304 26.240036
|
||
2 0.964735 26.251770
|
||
3 1.713704 46.632260
|
||
|
||
Converged root to diff. -0.000023 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -195.652269757096661
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.2400 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3733 %
|
||
|
||
Double Excitation Contribution : 1.6267 %
|
||
|
||
||T1||/||T2|| : 7.7766
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.700581 |
|
||
| 3 6 | 1 1 | 8 | | 0.700581 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | 0.030650 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | 0.030650 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9917
|
||
|
||
Printed all single excitations greater than 0.198367
|
||
|
||
Printed all double excitations greater than 0.025508
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.2518 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4213 %
|
||
|
||
Double Excitation Contribution : 1.5787 %
|
||
|
||
||T1||/||T2|| : 7.8959
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.700556 |
|
||
| 3 6 | 1 1 | 8 | | -0.700556 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | -0.030392 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | 0.030392 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9917
|
||
|
||
Printed all single excitations greater than 0.198415
|
||
|
||
Printed all double excitations greater than 0.025129
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 46.6323 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0401 %
|
||
|
||
Double Excitation Contribution : 99.9599 %
|
||
|
||
||T1||/||T2|| : 0.0200
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | -0.013804 |
|
||
| 3 6 | 1 1 | 8 | | 0.013804 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 6 7 | 1 1 1 1 | 14 14 | 536 | -0.702489 |
|
||
| 3 5 5 6 | 2 3 1 1 | 13 15 | 915 | 0.702489 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9937
|
||
|
||
Printed all single excitations greater than 0.004003
|
||
|
||
Printed all double excitations greater than 0.199960
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.964735
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.964080 26.233940
|
||
2 0.964509 26.245616
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.964509
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.964080 26.233938
|
||
2 0.964509 26.245614
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -196.401465227479548
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.2339 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3869 %
|
||
|
||
Double Excitation Contribution : 1.6131 %
|
||
|
||
||T1||/||T2|| : 7.8098
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.700632 |
|
||
| 3 6 | 1 1 | 8 | | 0.700632 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | 0.030463 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | 0.030463 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9918
|
||
|
||
Printed all single excitations greater than 0.198380
|
||
|
||
Printed all double excitations greater than 0.025402
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.2456 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4335 %
|
||
|
||
Double Excitation Contribution : 1.5665 %
|
||
|
||
||T1||/||T2|| : 7.9270
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.700602 |
|
||
| 3 6 | 1 1 | 8 | | -0.700602 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | -0.030200 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | 0.030200 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9917
|
||
|
||
Printed all single excitations greater than 0.198427
|
||
|
||
Printed all double excitations greater than 0.025032
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.964080
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.964079 26.233935
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -196.401894425969488
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.2339 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3869 %
|
||
|
||
Double Excitation Contribution : 1.6131 %
|
||
|
||
||T1||/||T2|| : 7.8098
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.700632 |
|
||
| 3 6 | 1 1 | 8 | | 0.700632 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | 0.030463 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | 0.030463 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9918
|
||
|
||
Printed all single excitations greater than 0.198380
|
||
|
||
Printed all double excitations greater than 0.025402
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2533
|
||
Converging for 3 roots.
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.890952
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9316726152 25.3521014898
|
||
2 0.9668919575 26.3104685437
|
||
3 1.7103513894 46.5410287904
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -196.434301205843553
|
||
@@ 8 2 -196.399081863581529
|
||
@@ 8 3 -195.655622431652205
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.3521 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5279 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1140 % / 0.3580 %
|
||
|
||
||T1||/||T2|| : 14.5204
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.703720 |
|
||
| 3 6 | 1 1 | 8 | | 0.703720 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | -0.014734 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | -0.014734 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9954
|
||
|
||
|
||
Printed all single excitations greater than 0.199527
|
||
|
||
|
||
Printed all double excitations greater than 0.013741
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.3105 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4754 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1310 % / 0.3936 %
|
||
|
||
||T1||/||T2|| : 13.7707
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.704296 |
|
||
| 3 6 | 1 1 | 8 | | -0.704296 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.014973 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | -0.014973 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9962
|
||
|
||
|
||
Printed all single excitations greater than 0.199475
|
||
|
||
|
||
Printed all double excitations greater than 0.014485
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 46.5410 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0154 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0663 % / 99.9183 %
|
||
|
||
||T1||/||T2|| : 0.0124
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.008123 |
|
||
| 3 6 | 1 1 | 8 | | 0.008123 |
|
||
| 6 3 | 1 1 | 5 | | -0.003263 |
|
||
| 7 2 | 1 1 | 3 | | -0.003263 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 6 7 | 1 1 1 1 | 14 14 | (-) 536 | 0.701616 |
|
||
| 3 5 5 6 | 2 3 1 1 | 13 15 | (-) 915 | 0.701616 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9923
|
||
|
||
|
||
Printed all single excitations greater than 0.002484
|
||
|
||
|
||
Printed all double excitations greater than 0.199985
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.710351
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.931594 25.349967
|
||
2 0.966818 26.308463
|
||
3 1.718157 46.753422
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.718157
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.931599 25.350106
|
||
2 0.966824 26.308608
|
||
3 1.717835 46.744675
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.717835
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.931599 25.350100
|
||
2 0.966823 26.308602
|
||
3 1.717849 46.745036
|
||
|
||
Converged root to diff. -0.000013 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -195.648125310023460
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.3501 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5290 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1138 % / 0.3572 %
|
||
|
||
||T1||/||T2|| : 14.5368
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.703725 |
|
||
| 3 6 | 1 1 | 8 | | 0.703725 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | -0.014716 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | -0.014716 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9954
|
||
|
||
|
||
Printed all single excitations greater than 0.199528
|
||
|
||
|
||
Printed all double excitations greater than 0.013726
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.3086 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4768 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1306 % / 0.3926 %
|
||
|
||
||T1||/||T2|| : 13.7888
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.704302 |
|
||
| 3 6 | 1 1 | 8 | | -0.704302 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.014948 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | -0.014948 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9963
|
||
|
||
|
||
Printed all single excitations greater than 0.199476
|
||
|
||
|
||
Printed all double excitations greater than 0.014467
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 46.7450 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0154 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0672 % / 99.9174 %
|
||
|
||
||T1||/||T2|| : 0.0124
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.008086 |
|
||
| 3 6 | 1 1 | 8 | | 0.008086 |
|
||
| 6 3 | 1 1 | 5 | | -0.003365 |
|
||
| 7 2 | 1 1 | 3 | | -0.003365 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 6 7 | 1 1 1 1 | 14 14 | (-) 536 | 0.701503 |
|
||
| 3 5 5 6 | 2 3 1 1 | 13 15 | (-) 915 | 0.701503 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9922
|
||
|
||
|
||
Printed all single excitations greater than 0.002485
|
||
|
||
|
||
Printed all double excitations greater than 0.199985
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.966823
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.931342 25.343103
|
||
2 0.966572 26.301753
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.966572
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.931342 25.343100
|
||
2 0.966572 26.301749
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -196.399402282880658
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.3431 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5331 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1128 % / 0.3542 %
|
||
|
||
||T1||/||T2|| : 14.6005
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.703743 |
|
||
| 3 6 | 1 1 | 8 | | 0.703743 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | -0.014617 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | -0.014617 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9955
|
||
|
||
|
||
Printed all single excitations greater than 0.199533
|
||
|
||
|
||
Printed all double excitations greater than 0.013666
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.3017 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4822 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1291 % / 0.3887 %
|
||
|
||
||T1||/||T2|| : 13.8603
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.704323 |
|
||
| 3 6 | 1 1 | 8 | | -0.704323 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.014837 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | -0.014837 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9963
|
||
|
||
|
||
Printed all single excitations greater than 0.199481
|
||
|
||
|
||
Printed all double excitations greater than 0.014392
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.931342
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.931326 25.342657
|
||
|
||
Converged root to diff. 0.000016 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -196.434648289517668
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.3427 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5331 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1128 % / 0.3542 %
|
||
|
||
||T1||/||T2|| : 14.6005
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.703743 |
|
||
| 3 6 | 1 1 | 8 | | 0.703743 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | -0.014617 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | -0.014617 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9955
|
||
|
||
|
||
Printed all single excitations greater than 0.199533
|
||
|
||
|
||
Printed all double excitations greater than 0.013666
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -197.0242133406
|
||
Total MP2 energy: -197.3545591974
|
||
Total CC2 energy: -197.3555031525
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 1.3246898 | 36.04664 | 290735.807 | 98.98 |
|
||
| ^1Ag | 2 | 1.4704228 | 40.01224 | 322720.489 | 98.28 |
|
||
| ^1Ag | 3 | 1.6364940 | 44.53127 | 359168.914 | 97.35 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 1.2081905 | 32.87654 | 265167.157 | 99.72 |
|
||
| ^3Ag | 2 | 1.2718383 | 34.60848 | 279136.247 | 99.64 |
|
||
| ^3Ag | 3 | 1.5170881 | 41.28207 | 332962.342 | 99.33 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.7484975 | 20.36765 | 164276.217 | 97.91 |
|
||
| ^1B3u | 2 | 1.6910650 | 46.01622 | 371145.875 | 98.39 |
|
||
| ^1B3u | 3 | 1.7771722 | 48.35931 | 390044.202 | 98.64 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.7125951 | 19.39070 | 156396.555 | 99.32 |
|
||
| ^3B3u | 2 | 1.6515126 | 44.93994 | 362465.112 | 99.53 |
|
||
| ^3B3u | 3 | 1.7150347 | 46.66847 | 376406.616 | 99.54 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.7484975 | 20.36765 | 164276.217 | 97.91 |
|
||
| ^1B2u | 2 | 1.6910650 | 46.01622 | 371145.875 | 98.39 |
|
||
| ^1B2u | 3 | 1.7771722 | 48.35931 | 390044.202 | 98.64 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.7125951 | 19.39070 | 156396.555 | 99.32 |
|
||
| ^3B2u | 2 | 1.6515126 | 44.93994 | 362465.112 | 99.53 |
|
||
| ^3B2u | 3 | 1.7150347 | 46.66847 | 376406.616 | 99.54 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 1.3117811 | 35.69538 | 287902.680 | 98.89 |
|
||
| ^1B1g | 2 | 1.3246897 | 36.04664 | 290735.787 | 98.82 |
|
||
| ^1B1g | 3 | 1.8751974 | 51.02672 | 411558.258 | 97.30 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 1.2718384 | 34.60848 | 279136.260 | 99.64 |
|
||
| ^3B1g | 2 | 1.3126970 | 35.72030 | 288103.696 | 99.60 |
|
||
| ^3B1g | 3 | 1.8490389 | 50.31491 | 405817.129 | 99.11 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.9654682 | 26.27173 | 211895.781 | 98.80 |
|
||
| ^1B1u | 2 | 1.0478563 | 28.51362 | 229977.881 | 98.67 |
|
||
| ^1B1u | 3 | 1.4523893 | 39.52152 | 318762.603 | 97.53 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.8868358 | 24.13203 | 194637.950 | 99.65 |
|
||
| ^3B1u | 2 | 0.9323005 | 25.36919 | 204616.309 | 99.61 |
|
||
| ^3B1u | 3 | 1.3942085 | 37.93834 | 305993.392 | 99.25 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.9485577 | 25.81157 | 208184.343 | 98.39 |
|
||
| ^1B2g | 2 | 1.2802379 | 34.83705 | 280979.748 | 98.48 |
|
||
| ^1B2g | 3 | 1.6682816 | 45.39625 | 366145.497 | 96.17 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.9387124 | 25.54366 | 206023.549 | 99.52 |
|
||
| ^3B2g | 2 | 1.2267298 | 33.38102 | 269236.073 | 99.51 |
|
||
| ^3B2g | 3 | 1.6490098 | 44.87184 | 361915.823 | 98.70 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.9485577 | 25.81157 | 208184.343 | 98.39 |
|
||
| ^1B3g | 2 | 1.2802379 | 34.83705 | 280979.748 | 98.48 |
|
||
| ^1B3g | 3 | 1.6682816 | 45.39625 | 366145.497 | 96.17 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.9387124 | 25.54366 | 206023.549 | 99.52 |
|
||
| ^3B3g | 2 | 1.2267298 | 33.38102 | 269236.073 | 99.51 |
|
||
| ^3B3g | 3 | 1.6490098 | 44.87184 | 361915.823 | 98.70 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.9654682 | 26.27173 | 211895.772 | 98.80 |
|
||
| ^1Au | 2 | 0.9661334 | 26.28983 | 212041.775 | 98.82 |
|
||
| ^1Au | 3 | 2.2328387 | 60.75863 | 490051.447 | 97.42 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.9323005 | 25.36919 | 204616.305 | 99.61 |
|
||
| ^3Au | 2 | 0.9680939 | 26.34317 | 212472.041 | 99.58 |
|
||
| ^3Au | 3 | 2.2045245 | 59.98816 | 483837.189 | 99.13 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -196.0308133355
|
||
2 ^1Ag -195.8850803987
|
||
3 ^1Ag -195.7190091546
|
||
1 ^3Ag -196.1473126744
|
||
2 ^3Ag -196.0836648169
|
||
3 ^3Ag -195.8384150816
|
||
1 ^1B3u -196.6070056278
|
||
2 ^1B3u -195.6644381034
|
||
3 ^1B3u -195.5783309899
|
||
1 ^3B3u -196.6429080101
|
||
2 ^3B3u -195.7039905712
|
||
3 ^3B3u -195.6404684033
|
||
1 ^1B2u -196.6070056278
|
||
2 ^1B2u -195.6644381034
|
||
3 ^1B2u -195.5783309899
|
||
1 ^3B2u -196.6429080101
|
||
2 ^3B2u -195.7039905712
|
||
3 ^3B2u -195.6404684033
|
||
1 ^1B1g -196.0437220101
|
||
2 ^1B1g -196.0308134269
|
||
3 ^1B1g -195.4803057375
|
||
1 ^3B1g -196.0836647577
|
||
2 ^3B1g -196.0428061126
|
||
3 ^3B1g -195.5064642428
|
||
1 ^1B1u -196.3900349265
|
||
2 ^1B1u -196.3076468171
|
||
3 ^1B1u -195.9031138541
|
||
1 ^3B1u -196.4686673929
|
||
2 ^3B1u -196.4232026428
|
||
3 ^3B1u -195.9612946596
|
||
1 ^1B2g -196.4069454816
|
||
2 ^1B2g -196.0752652117
|
||
3 ^1B2g -195.6872215036
|
||
1 ^3B2g -196.4167907851
|
||
2 ^3B2g -196.1287733321
|
||
3 ^3B2g -195.7064933143
|
||
1 ^1B3g -196.4069454816
|
||
2 ^1B3g -196.0752652117
|
||
3 ^1B3g -195.6872215036
|
||
1 ^3B3g -196.4167907851
|
||
2 ^3B3g -196.1287733321
|
||
3 ^3B3g -195.7064933143
|
||
1 ^1Au -196.3900349699
|
||
2 ^1Au -196.3893697274
|
||
3 ^1Au -195.1226644486
|
||
1 ^3Au -196.4232026580
|
||
2 ^3Au -196.3874092941
|
||
3 ^3Au -195.1509786906
|
||
|
||
|
||
Total SCF energy: -197.0242133406
|
||
Total RSTAR energy: -197.3555031525
|
||
Total CCSD energy: -197.3626329749
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 1.3218882 | 35.97041 | 290120.920 | 98.71 |
|
||
| ^1Ag | 2 | 1.4662370 | 39.89834 | 321801.818 | 97.64 |
|
||
| ^1Ag | 3 | 1.6284550 | 44.31251 | 357404.547 | 95.09 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 1.2052303 | 32.79598 | 264517.467 | 99.70 |
|
||
| ^3Ag | 2 | 1.2693634 | 34.54114 | 278593.064 | 99.60 |
|
||
| ^3Ag | 3 | 1.5110097 | 41.11666 | 331628.284 | 99.18 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.7503221 | 20.41730 | 164676.664 | 97.63 |
|
||
| ^1B3u | 2 | 1.6849963 | 45.85108 | 369813.936 | 97.80 |
|
||
| ^1B3u | 3 | 1.7736940 | 48.26467 | 389280.830 | 97.96 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.7144607 | 19.44146 | 156805.987 | 99.31 |
|
||
| ^3B3u | 2 | 1.6457419 | 44.78292 | 361198.598 | 99.40 |
|
||
| ^3B3u | 3 | 1.7094906 | 46.51761 | 375189.824 | 99.36 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.7503221 | 20.41730 | 164676.664 | 97.63 |
|
||
| ^1B2u | 2 | 1.6849963 | 45.85108 | 369813.936 | 97.80 |
|
||
| ^1B2u | 3 | 1.7736940 | 48.26467 | 389280.830 | 97.96 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.7144607 | 19.44146 | 156805.987 | 99.31 |
|
||
| ^3B2u | 2 | 1.6457419 | 44.78292 | 361198.598 | 99.40 |
|
||
| ^3B2u | 3 | 1.7094906 | 46.51761 | 375189.824 | 99.36 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 1.3093015 | 35.62791 | 287358.471 | 98.62 |
|
||
| ^1B1g | 2 | 1.3218877 | 35.97040 | 290120.822 | 98.50 |
|
||
| ^1B1g | 3 | 1.8201041 | 49.52755 | 399466.672 | 0.04 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 1.2693623 | 34.54110 | 278592.811 | 99.60 |
|
||
| ^3B1g | 2 | 1.3092175 | 35.62562 | 287340.015 | 99.53 |
|
||
| ^3B1g | 3 | 1.8387608 | 50.03523 | 403561.352 | 98.27 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.9630512 | 26.20596 | 211365.313 | 98.47 |
|
||
| ^1B1u | 2 | 1.0452122 | 28.44167 | 229397.550 | 98.35 |
|
||
| ^1B1u | 3 | 1.4547942 | 39.58696 | 319290.418 | 97.22 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.8840224 | 24.05547 | 194020.483 | 99.61 |
|
||
| ^3B1u | 2 | 0.9301892 | 25.31173 | 204152.919 | 99.56 |
|
||
| ^3B1u | 3 | 1.3946769 | 37.95109 | 306096.191 | 99.22 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.9439721 | 25.68679 | 207177.930 | 97.82 |
|
||
| ^1B2g | 2 | 1.2775952 | 34.76513 | 280399.725 | 98.04 |
|
||
| ^1B2g | 3 | 1.6618764 | 45.22196 | 364739.703 | 91.55 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.9352789 | 25.45023 | 205269.997 | 99.43 |
|
||
| ^3B2g | 2 | 1.2240041 | 33.30685 | 268637.847 | 99.41 |
|
||
| ^3B2g | 3 | 1.6440165 | 44.73596 | 360819.911 | 97.71 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.9439721 | 25.68679 | 207177.930 | 97.82 |
|
||
| ^1B3g | 2 | 1.2775952 | 34.76513 | 280399.725 | 98.04 |
|
||
| ^1B3g | 3 | 1.6618764 | 45.22196 | 364739.703 | 91.55 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.9352789 | 25.45023 | 205269.997 | 99.43 |
|
||
| ^3B3g | 2 | 1.2240041 | 33.30685 | 268637.847 | 99.41 |
|
||
| ^3B3g | 3 | 1.6440165 | 44.73596 | 360819.911 | 97.71 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.9630512 | 26.20596 | 211365.313 | 98.47 |
|
||
| ^1Au | 2 | 0.9634554 | 26.21695 | 211454.013 | 98.51 |
|
||
| ^1Au | 3 | 1.9072449 | 51.89877 | 418591.877 | 0.04 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.9301884 | 25.31171 | 204152.747 | 99.56 |
|
||
| ^3Au | 2 | 0.9653901 | 26.26960 | 211878.637 | 99.51 |
|
||
| ^3Au | 3 | 1.8909519 | 51.45542 | 415015.975 | 0.02 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -196.0407447879
|
||
2 ^1Ag -195.8963959922
|
||
3 ^1Ag -195.7341780222
|
||
1 ^3Ag -196.1574027045
|
||
2 ^3Ag -196.0932695652
|
||
3 ^3Ag -195.8516233194
|
||
1 ^1B3u -196.6123108800
|
||
2 ^1B3u -195.6776366862
|
||
3 ^1B3u -195.5889389895
|
||
1 ^3B3u -196.6481723224
|
||
2 ^3B3u -195.7168910532
|
||
3 ^3B3u -195.6531423368
|
||
1 ^1B2u -196.6123108800
|
||
2 ^1B2u -195.6776366862
|
||
3 ^1B2u -195.5889389895
|
||
1 ^3B2u -196.6481723224
|
||
2 ^3B2u -195.7168910532
|
||
3 ^3B2u -195.6531423368
|
||
1 ^1B1g -196.0533314306
|
||
2 ^1B1g -196.0407452348
|
||
3 ^1B1g -195.5425288771
|
||
1 ^3B1g -196.0932707150
|
||
2 ^3B1g -196.0534155237
|
||
3 ^3B1g -195.5238721414
|
||
1 ^1B1u -196.3995817394
|
||
2 ^1B1u -196.3174208223
|
||
3 ^1B1u -195.9078387751
|
||
1 ^3B1u -196.4786105994
|
||
2 ^3B1u -196.4324438224
|
||
3 ^3B1u -195.9679560983
|
||
1 ^1B2g -196.4186608620
|
||
2 ^1B2g -196.0850378093
|
||
3 ^1B2g -195.7007565946
|
||
1 ^3B2g -196.4273540426
|
||
2 ^3B2g -196.1386288726
|
||
3 ^3B2g -195.7186164793
|
||
1 ^1B3g -196.4186608620
|
||
2 ^1B3g -196.0850378093
|
||
3 ^1B3g -195.7007565946
|
||
1 ^3B3g -196.4273540426
|
||
2 ^3B3g -196.1386288726
|
||
3 ^3B3g -195.7186164793
|
||
1 ^1Au -196.3995817392
|
||
2 ^1Au -196.3991775940
|
||
3 ^1Au -195.4553880325
|
||
1 ^3Au -196.4324446089
|
||
2 ^3Au -196.3972428617
|
||
3 ^3Au -195.4716810404
|
||
|
||
|
||
Total SCF energy: -197.0242133406
|
||
Total RSTAR energy: -197.3626329749
|
||
Total CC3 energy: -197.3659738210
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 1.3223930 | 35.98414 | 290231.708 | 98.64 |
|
||
| ^1Ag | 2 | 1.4651128 | 39.86775 | 321555.096 | 96.88 |
|
||
| ^1Ag | 3 | 1.6117317 | 43.85745 | 353734.210 | 75.02 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 1.2064284 | 32.82859 | 264780.432 | 99.68 |
|
||
| ^3Ag | 2 | 1.2699555 | 34.55725 | 278723.021 | 99.58 |
|
||
| ^3Ag | 3 | 1.5158337 | 41.24793 | 332687.038 | 99.08 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.7556939 | 20.56348 | 165855.638 | 97.37 |
|
||
| ^1B3u | 2 | 1.6867056 | 45.89760 | 370189.095 | 97.57 |
|
||
| ^1B3u | 3 | 1.7722698 | 48.22591 | 388968.253 | 97.52 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.7201215 | 19.59550 | 158048.405 | 99.24 |
|
||
| ^3B3u | 2 | 1.6471002 | 44.81988 | 361496.703 | 99.34 |
|
||
| ^3B3u | 3 | 1.7079022 | 46.47438 | 374841.198 | 99.25 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.7556939 | 20.56348 | 165855.638 | 97.37 |
|
||
| ^1B2u | 2 | 1.6867056 | 45.89760 | 370189.095 | 97.57 |
|
||
| ^1B2u | 3 | 1.7722698 | 48.22591 | 388968.253 | 97.52 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.7201215 | 19.59550 | 158048.405 | 99.24 |
|
||
| ^3B2u | 2 | 1.6471002 | 44.81988 | 361496.703 | 99.34 |
|
||
| ^3B2u | 3 | 1.7079022 | 46.47438 | 374841.198 | 99.25 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 1.3098324 | 35.64235 | 287474.975 | 98.55 |
|
||
| ^1B1g | 2 | 1.3223933 | 35.98415 | 290231.781 | 98.42 |
|
||
| ^1B1g | 3 | 1.6208900 | 44.10666 | 355744.230 | 0.01 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 1.2699479 | 34.55704 | 278721.345 | 99.58 |
|
||
| ^3B1g | 2 | 1.3099680 | 35.64604 | 287504.736 | 99.50 |
|
||
| ^3B1g | 3 | 1.5701975 | 42.72725 | 344618.524 | 0.07 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.9640809 | 26.23398 | 211591.299 | 98.39 |
|
||
| ^1B1u | 2 | 1.0453304 | 28.44489 | 229423.513 | 98.26 |
|
||
| ^1B1u | 3 | 1.4616340 | 39.77308 | 320791.581 | 96.83 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.8854956 | 24.09556 | 194343.829 | 99.59 |
|
||
| ^3B1u | 2 | 0.9313330 | 25.34286 | 204403.956 | 99.53 |
|
||
| ^3B1u | 3 | 1.4009958 | 38.12303 | 307483.034 | 99.12 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.9468344 | 25.76467 | 207806.129 | 97.62 |
|
||
| ^1B2g | 2 | 1.2791814 | 34.80830 | 280747.869 | 97.88 |
|
||
| ^1B2g | 3 | 1.6552538 | 45.04175 | 363286.207 | 72.05 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.9384782 | 25.53729 | 205972.153 | 99.39 |
|
||
| ^3B2g | 2 | 1.2256534 | 33.35173 | 268999.830 | 99.36 |
|
||
| ^3B2g | 3 | 1.6401110 | 44.62969 | 359962.746 | 92.15 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.9468344 | 25.76467 | 207806.129 | 97.62 |
|
||
| ^1B3g | 2 | 1.2791814 | 34.80830 | 280747.869 | 97.88 |
|
||
| ^1B3g | 3 | 1.6552538 | 45.04175 | 363286.207 | 72.05 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.9384782 | 25.53729 | 205972.153 | 99.39 |
|
||
| ^3B3g | 2 | 1.2256534 | 33.35173 | 268999.830 | 99.36 |
|
||
| ^3B3g | 3 | 1.6401110 | 44.62969 | 359962.746 | 92.15 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.9640794 | 26.23393 | 211590.968 | 98.39 |
|
||
| ^1Au | 2 | 0.9645086 | 26.24561 | 211685.166 | 98.43 |
|
||
| ^1Au | 3 | 1.7137041 | 46.63226 | 376114.564 | 0.04 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.9313255 | 25.34266 | 204402.326 | 99.53 |
|
||
| ^3Au | 2 | 0.9665715 | 26.30175 | 212137.930 | 99.48 |
|
||
| ^3Au | 3 | 1.7178485 | 46.74504 | 377024.165 | 0.02 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -196.0435808474
|
||
2 ^1Ag -195.9008609901
|
||
3 ^1Ag -195.7542421561
|
||
1 ^3Ag -196.1595453945
|
||
2 ^3Ag -196.0960182821
|
||
3 ^3Ag -195.8501401284
|
||
1 ^1B3u -196.6102799232
|
||
2 ^1B3u -195.6792681839
|
||
3 ^1B3u -195.5937040426
|
||
1 ^3B3u -196.6458522967
|
||
2 ^3B3u -195.7188736351
|
||
3 ^3B3u -195.6580716410
|
||
1 ^1B2u -196.6102799232
|
||
2 ^1B2u -195.6792681839
|
||
3 ^1B2u -195.5937040426
|
||
1 ^3B2u -196.6458522967
|
||
2 ^3B2u -195.7188736351
|
||
3 ^3B2u -195.6580716410
|
||
1 ^1B1g -196.0561414474
|
||
2 ^1B1g -196.0435805156
|
||
3 ^1B1g -195.7450838313
|
||
1 ^3B1g -196.0960259216
|
||
2 ^3B1g -196.0560058467
|
||
3 ^3B1g -195.7957762785
|
||
1 ^1B1u -196.4018929162
|
||
2 ^1B1u -196.3206433720
|
||
3 ^1B1u -195.9043398179
|
||
1 ^3B1u -196.4804781720
|
||
2 ^3B1u -196.4346408626
|
||
3 ^3B1u -195.9649780220
|
||
1 ^1B2g -196.4191394224
|
||
2 ^1B2g -196.0867923967
|
||
3 ^1B2g -195.7107200551
|
||
1 ^3B2g -196.4274956290
|
||
2 ^3B2g -196.1403204010
|
||
3 ^3B2g -195.7258628574
|
||
1 ^1B3g -196.4191394224
|
||
2 ^1B3g -196.0867923967
|
||
3 ^1B3g -195.7107200551
|
||
1 ^3B3g -196.4274956290
|
||
2 ^3B3g -196.1403204010
|
||
3 ^3B3g -195.7258628574
|
||
1 ^1Au -196.4018944260
|
||
2 ^1Au -196.4014652275
|
||
3 ^1Au -195.6522697571
|
||
1 ^3Au -196.4346482895
|
||
2 ^3Au -196.3994022829
|
||
3 ^3Au -195.6481253100
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 1160.179 212.726
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 10:01:58 2019
|
||
Host name : nazare014.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 19 minutes 20 seconds
|
||
Total wall time used in DALTON: 3 minutes 33 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 10:01:58 2019
|
||
Host name : nazare014.cluster
|