18946 lines
891 KiB
Plaintext
18946 lines
891 KiB
Plaintext
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************************************************************************
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*************** Dalton - An Electronic Structure Program ***************
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************************************************************************
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This is output from DALTON release Dalton2017.alpha (2017)
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( Web site: http://daltonprogram.org )
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----------------------------------------------------------------------------
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NOTE:
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|
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Dalton is an experimental code for the evaluation of molecular
|
||
properties using (MC)SCF, DFT, CI, and CC wave functions.
|
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The authors accept no responsibility for the performance of
|
||
the code or for the correctness of the results.
|
||
|
||
The code (in whole or part) is provided under a licence and
|
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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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|
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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,
|
||
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
|
||
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
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||
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
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||
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
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P. Joergensen, J. Kauczor, S. Kirpekar,
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||
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
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J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
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||
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
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||
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
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J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
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T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
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T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
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A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
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||
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
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||
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
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E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
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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)
|
||
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)
|
||
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)
|
||
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
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||
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
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||
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
|
||
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
|
||
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
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||
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
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||
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
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||
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
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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) : Fri Jan 24 07:45:26 2020
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Host name : nazare116
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* Work memory size : 1280000000 = 9.537 gigabytes.
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* Directories for basis set searches:
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1) /home/CEISAM/jacquemin-d/TITOU/N2/QZ
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2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
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||
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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
|
||
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
|
||
| ibraries_2018.3.222/linux/bin/intel64/ifort
|
||
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
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||
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
||
| ibraries_2018.3.222/linux/bin/intel64/icc
|
||
C compiler version | icc (ICC) 18.0.3 20180410
|
||
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
||
| ibraries_2018.3.222/linux/bin/intel64/icpc
|
||
C++ compiler version | icpc (ICC) 18.0.3 20180410
|
||
Static linking | ON
|
||
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
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||
Git branch | master
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||
Configuration time | 2018-07-26 15:11:23.544354
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||
|
||
|
||
Content of the .dal input file
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||
----------------------------------
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||
**DALTON INPUT
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||
.RUN WAVE FUNCTIONS
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**INTEGRALS
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.DIPLEN
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.DEROVL
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||
.DERHAM
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||
**WAVE FUNCTIONS
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||
.CC
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||
*CC INP
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||
.CC2
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||
.CCSD
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||
.CC3
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||
*CCEXCI
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||
.NCCEXCI
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||
3 3 3 3 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-pVQZ
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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=7.0 Atoms=2
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||
N 0.0000000 0.0000000000 0.000
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||
N 0.00000000 0.0000000000 2.100
|
||
|
||
|
||
*******************************************************************
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||
*********** Output from DALTON general input processing ***********
|
||
*******************************************************************
|
||
|
||
--------------------------------------------------------------------------------
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||
Overall default print level: 0
|
||
Print level for DALTON.STAT: 1
|
||
|
||
HERMIT 1- and 2-electron integral sections will be executed
|
||
"Old" integral transformation used (limited to max 255 basis functions)
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||
Wave function sections will be executed (SIRIUS module)
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||
--------------------------------------------------------------------------------
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|
||
|
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****************************************************************************
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*************** Output of molecule and basis set information ***************
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****************************************************************************
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The two title cards from your ".mol" input:
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------------------------------------------------------------------------
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1: 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: 7.00000
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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 = 7 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
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|
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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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||
7 : 0.00000000 0.00000000 1.05000000 Isotope 1
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||
|
||
The following elements were found: X Y Z
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||
|
||
|
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SYMGRP: Point group information
|
||
-------------------------------
|
||
|
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@ Full point group is: D(oo,h)
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||
@ Represented as: D2h
|
||
|
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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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||
|
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* The point group was generated by:
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||
|
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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
|
||
|
||
* Group multiplication table
|
||
|
||
| E C2z C2y C2x i Oxy Oxz Oyz
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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
|
||
Oxy | Oxy i Oyz Oxz C2z E C2x C2y
|
||
Oxz | Oxz Oyz i Oxy C2y C2x E C2z
|
||
Oyz | Oyz Oxz Oxy i C2x C2y C2z E
|
||
|
||
* Character table
|
||
|
||
| E C2z C2y C2x i Oxy Oxz Oyz
|
||
-----+----------------------------------------
|
||
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
|
||
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
|
||
---------------
|
||
|
||
N _1 14.003074
|
||
N _2 14.003074
|
||
|
||
Total mass: 28.006148 amu
|
||
Natural abundance: 99.261 %
|
||
|
||
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-pVQZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
N 2 7.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
|
||
----------------------------------------------------------------------
|
||
total: 2 14.0000 166 140
|
||
----------------------------------------------------------------------
|
||
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
|
||
N / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.0500000000
|
||
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.0500000000
|
||
|
||
|
||
Symmetry Coordinates
|
||
--------------------
|
||
|
||
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 N z [ 3 - 6 ]/2
|
||
|
||
Symmetry B3u ( 2)
|
||
|
||
2 N x [ 1 + 4 ]/2
|
||
|
||
Symmetry B2u ( 3)
|
||
|
||
3 N y [ 2 + 5 ]/2
|
||
|
||
Symmetry B1u ( 5)
|
||
|
||
4 N z [ 3 + 6 ]/2
|
||
|
||
Symmetry B2g ( 6)
|
||
|
||
5 N x [ 1 - 4 ]/2
|
||
|
||
Symmetry B3g ( 7)
|
||
|
||
6 N y [ 2 - 5 ]/2
|
||
|
||
|
||
Interatomic separations (in Angstrom):
|
||
--------------------------------------
|
||
|
||
N _1 N _2
|
||
------ ------
|
||
N _1: 0.000000
|
||
N _2: 1.111272 0.000000
|
||
|
||
|
||
Max interatomic separation is 1.1113 Angstrom ( 2.1000 Bohr)
|
||
between atoms 2 and 1, "N _2" and "N _1".
|
||
|
||
Min YX interatomic separation is 1.1113 Angstrom ( 2.1000 Bohr)
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: N _2 N _1 1.111272
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 8.646379 0.000000 1.000000 0.000000
|
||
IC 8.646379 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 58449.79 MHz ( 1.949675 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 23.333333333333 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 30 16 16 8 30 16 16 8
|
||
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 N s 1 + 2
|
||
2 N s 3 + 4
|
||
3 N s 5 + 6
|
||
4 N s 7 + 8
|
||
5 N s 9 + 10
|
||
6 N pz 15 - 16
|
||
7 N pz 21 - 22
|
||
8 N pz 27 - 28
|
||
9 N pz 33 - 34
|
||
10 N dxx 35 + 36
|
||
11 N dyy 41 + 42
|
||
12 N dzz 45 + 46
|
||
13 N dxx 47 + 48
|
||
14 N dyy 53 + 54
|
||
15 N dzz 57 + 58
|
||
16 N dxx 59 + 60
|
||
17 N dyy 65 + 66
|
||
18 N dzz 69 + 70
|
||
19 N fxxz 75 - 76
|
||
20 N fyyz 85 - 86
|
||
21 N fzzz 89 - 90
|
||
22 N fxxz 95 - 96
|
||
23 N fyyz 105 - 106
|
||
24 N fzzz 109 - 110
|
||
25 N g500 111 + 112
|
||
26 N g500 117 + 118
|
||
27 N g500 121 + 122
|
||
28 N g500 131 + 132
|
||
29 N g500 135 + 136
|
||
30 N g500 139 + 140
|
||
|
||
|
||
Symmetry B3u( 2)
|
||
|
||
31 N px 11 + 12
|
||
32 N px 17 + 18
|
||
33 N px 23 + 24
|
||
34 N px 29 + 30
|
||
35 N dxz 39 - 40
|
||
36 N dxz 51 - 52
|
||
37 N dxz 63 - 64
|
||
38 N fxxx 71 + 72
|
||
39 N fxyy 77 + 78
|
||
40 N fxzz 81 + 82
|
||
41 N fxxx 91 + 92
|
||
42 N fxyy 97 + 98
|
||
43 N fxzz 101 + 102
|
||
44 N g500 115 - 116
|
||
45 N g500 125 - 126
|
||
46 N g500 129 - 130
|
||
|
||
|
||
Symmetry B2u( 3)
|
||
|
||
47 N py 13 + 14
|
||
48 N py 19 + 20
|
||
49 N py 25 + 26
|
||
50 N py 31 + 32
|
||
51 N dyz 43 - 44
|
||
52 N dyz 55 - 56
|
||
53 N dyz 67 - 68
|
||
54 N fxxy 73 + 74
|
||
55 N fyyy 83 + 84
|
||
56 N fyzz 87 + 88
|
||
57 N fxxy 93 + 94
|
||
58 N fyyy 103 + 104
|
||
59 N fyzz 107 + 108
|
||
60 N g500 119 - 120
|
||
61 N g500 133 - 134
|
||
62 N g500 137 - 138
|
||
|
||
|
||
Symmetry B1g( 4)
|
||
|
||
63 N dxy 37 + 38
|
||
64 N dxy 49 + 50
|
||
65 N dxy 61 + 62
|
||
66 N fxyz 79 - 80
|
||
67 N fxyz 99 - 100
|
||
68 N g500 113 + 114
|
||
69 N g500 123 + 124
|
||
70 N g500 127 + 128
|
||
|
||
|
||
Symmetry B1u( 5)
|
||
|
||
71 N s 1 - 2
|
||
72 N s 3 - 4
|
||
73 N s 5 - 6
|
||
74 N s 7 - 8
|
||
75 N s 9 - 10
|
||
76 N pz 15 + 16
|
||
77 N pz 21 + 22
|
||
78 N pz 27 + 28
|
||
79 N pz 33 + 34
|
||
80 N dxx 35 - 36
|
||
81 N dyy 41 - 42
|
||
82 N dzz 45 - 46
|
||
83 N dxx 47 - 48
|
||
84 N dyy 53 - 54
|
||
85 N dzz 57 - 58
|
||
86 N dxx 59 - 60
|
||
87 N dyy 65 - 66
|
||
88 N dzz 69 - 70
|
||
89 N fxxz 75 + 76
|
||
90 N fyyz 85 + 86
|
||
91 N fzzz 89 + 90
|
||
92 N fxxz 95 + 96
|
||
93 N fyyz 105 + 106
|
||
94 N fzzz 109 + 110
|
||
95 N g500 111 - 112
|
||
96 N g500 117 - 118
|
||
97 N g500 121 - 122
|
||
98 N g500 131 - 132
|
||
99 N g500 135 - 136
|
||
100 N g500 139 - 140
|
||
|
||
|
||
Symmetry B2g( 6)
|
||
|
||
101 N px 11 - 12
|
||
102 N px 17 - 18
|
||
103 N px 23 - 24
|
||
104 N px 29 - 30
|
||
105 N dxz 39 + 40
|
||
106 N dxz 51 + 52
|
||
107 N dxz 63 + 64
|
||
108 N fxxx 71 - 72
|
||
109 N fxyy 77 - 78
|
||
110 N fxzz 81 - 82
|
||
111 N fxxx 91 - 92
|
||
112 N fxyy 97 - 98
|
||
113 N fxzz 101 - 102
|
||
114 N g500 115 + 116
|
||
115 N g500 125 + 126
|
||
116 N g500 129 + 130
|
||
|
||
|
||
Symmetry B3g( 7)
|
||
|
||
117 N py 13 - 14
|
||
118 N py 19 - 20
|
||
119 N py 25 - 26
|
||
120 N py 31 - 32
|
||
121 N dyz 43 + 44
|
||
122 N dyz 55 + 56
|
||
123 N dyz 67 + 68
|
||
124 N fxxy 73 - 74
|
||
125 N fyyy 83 - 84
|
||
126 N fyzz 87 - 88
|
||
127 N fxxy 93 - 94
|
||
128 N fyyy 103 - 104
|
||
129 N fyzz 107 - 108
|
||
130 N g500 119 + 120
|
||
131 N g500 133 + 134
|
||
132 N g500 137 + 138
|
||
|
||
|
||
Symmetry Au ( 8)
|
||
|
||
133 N dxy 37 - 38
|
||
134 N dxy 49 - 50
|
||
135 N dxy 61 - 62
|
||
136 N fxyz 79 + 80
|
||
137 N fxyz 99 + 100
|
||
138 N g500 113 - 114
|
||
139 N g500 123 - 124
|
||
140 N g500 127 - 128
|
||
|
||
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
|
||
|
||
|
||
Time used in DERHAM is 0.15 seconds
|
||
|
||
Threshold for neglecting two-electron integrals: 1.00D-12
|
||
HERMIT - Number of two-electron integrals written: 6230657 ( 12.8% )
|
||
HERMIT - Megabytes written: 71.348
|
||
|
||
Time used in TWOINT is 3.73 seconds
|
||
Total CPU time used in HERMIT: 4.10 seconds
|
||
Total wall time used in HERMIT: 1.06 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
|
||
-15.700898 -1.359121 -0.479771
|
||
|
||
Huckel EHT eigenvalues for symmetry : 2
|
||
-0.646007
|
||
|
||
Huckel EHT eigenvalues for symmetry : 3
|
||
-0.646007
|
||
|
||
Huckel EHT eigenvalues for symmetry : 5
|
||
-15.693417 -0.815719 -0.228674
|
||
|
||
Huckel EHT eigenvalues for symmetry : 6
|
||
-0.371393
|
||
|
||
Huckel EHT eigenvalues for symmetry : 7
|
||
-0.371393
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Fri Jan 24 07:45:27 2020
|
||
Host name : nazare116
|
||
|
||
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 14
|
||
@ Number of electrons in active shells 0
|
||
@ Total charge of the molecule 0
|
||
|
||
@ Spin multiplicity and 2 M_S 1 0
|
||
@ Total number of symmetries 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 140 | 30 16 16 8 30 16 16 8
|
||
@ Number of basis functions 140 | 30 16 16 8 30 16 16 8
|
||
|
||
** Automatic occupation of RHF orbitals **
|
||
|
||
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
||
-- Initial occupation of symmetries is :
|
||
@ Occupied SCF orbitals 7 | 3 1 1 0 2 0 0 0
|
||
|
||
Maximum number of Fock iterations 0
|
||
Maximum number of DIIS iterations 60
|
||
Maximum number of QC-SCF iterations 60
|
||
Threshold for SCF convergence 1.00D-06
|
||
|
||
|
||
Changes of defaults for CC:
|
||
---------------------------
|
||
|
||
|
||
-Iterative triple excitations included
|
||
-Excitation energies calculated
|
||
|
||
|
||
|
||
***********************************************
|
||
***** DIIS acceleration of SCF iterations *****
|
||
***********************************************
|
||
|
||
C1-DIIS algorithm; max error vectors = 8
|
||
|
||
Automatic occupation of symmetries with 14 electrons.
|
||
|
||
Iter Total energy Error norm Delta(E) SCF occupation
|
||
-----------------------------------------------------------------------------
|
||
|
||
Calculating AOSUPINT
|
||
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
||
Threshold for discarding integrals : 1.00D-12 )
|
||
CPU time used in FORMSUP is 0.26 seconds
|
||
WALL time used in FORMSUP is 0.26 seconds
|
||
@ 1 -108.656259423 3.03D+00 -1.09D+02 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.009861
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -108.973251757 6.06D-01 -3.17D-01 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.997251
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -108.987011479 1.15D-01 -1.38D-02 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.003256
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -108.988062091 2.53D-02 -1.05D-03 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.002635
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -108.988123359 3.85D-03 -6.13D-05 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.002848
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -108.988125086 3.89D-04 -1.73D-06 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.002832
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -108.988125100 3.38D-05 -1.35D-08 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.002836
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -108.988125100 5.32D-06 -1.10D-10 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.002836
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -108.988125100 8.06D-07 -3.67D-12 3 1 1 0 2 0 0 0
|
||
|
||
@ *** DIIS converged in 9 iterations !
|
||
@ Converged SCF energy, gradient: -108.988125099784 8.06D-07
|
||
- total time used in SIRFCK : 0.00 seconds
|
||
|
||
|
||
*** SCF orbital energy analysis ***
|
||
|
||
Only the 20 lowest virtual orbital energies printed in each symmetry.
|
||
|
||
Number of electrons : 14
|
||
Orbital occupations : 3 1 1 0 2 0 0 0
|
||
|
||
Sym Hartree-Fock orbital energies
|
||
|
||
1 Ag -15.68770181 -1.46083997 -0.63277613 0.28173298 0.39480920
|
||
0.76519685 1.09280442 1.24908219 1.66826573 2.51668806
|
||
2.73208105 2.98228865 3.04828106 3.40297867 4.66202181
|
||
6.61130485 6.95261058 7.01058122 7.34619648 8.27472274
|
||
8.77626023 8.98652781 8.99777297
|
||
|
||
2 B3u -0.60799399 0.35301523 1.04284381 1.34745820 2.45573280
|
||
2.66582582 3.15187459 3.60504525 6.65470717 7.27986780
|
||
8.69421456 8.71450074 8.99827778 10.48988437 11.17416909
|
||
25.90833318
|
||
|
||
3 B2u -0.60799399 0.35301523 1.04284381 1.34745820 2.45573280
|
||
2.66582582 3.15187459 3.60504525 6.65470717 7.27986780
|
||
8.69421456 8.71450074 8.99827778 10.48988437 11.17416909
|
||
25.90833318
|
||
|
||
4 B1g 0.76519685 2.51668806 2.98228865 6.95261058 7.01058122
|
||
8.77626023 8.98652781 10.47708236
|
||
|
||
5 B1u -15.68442830 -0.78327393 0.28265701 0.57619575 0.86949400
|
||
1.12955116 1.25898165 1.58784367 2.64082594 3.10545686
|
||
3.24847546 3.46722549 3.68146340 4.64278399 6.05298490
|
||
6.88050009 7.33171542 8.66071511 8.86123195 9.03704679
|
||
9.33786774 10.25320463
|
||
|
||
6 B2g 0.14566912 0.51055077 1.35280980 1.69187491 2.94400623
|
||
2.96764404 3.40559375 4.90910785 7.69714619 8.15270029
|
||
8.79153530 8.90255703 9.85633124 12.32400072 18.01522682
|
||
26.63325164
|
||
|
||
7 B3g 0.14566912 0.51055077 1.35280980 1.69187491 2.94400623
|
||
2.96764404 3.40559375 4.90910785 7.69714619 8.15270029
|
||
8.79153530 8.90255703 9.85633124 12.32400072 18.01522682
|
||
26.63325164
|
||
|
||
8 Au 1.12955116 3.10545686 3.68146340 7.33171542 8.66071511
|
||
9.33786774 10.25320463 11.84411687
|
||
|
||
E(LUMO) : 0.14566912 au (symmetry 7)
|
||
- E(HOMO) : -0.60799399 au (symmetry 2)
|
||
------------------------------------------
|
||
gap : 0.75366310 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.631 0.352
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -108.988125099784
|
||
@ Nuclear repulsion: 23.333333333333
|
||
@ Electronic energy: -132.321458433118
|
||
|
||
@ Final gradient norm: 0.000000806119
|
||
|
||
|
||
Date and time (Linux) : Fri Jan 24 07:45:28 2020
|
||
Host name : nazare116
|
||
|
||
|
||
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
||
|
||
File label for MO orbitals: 24Jan20 FOCKDIIS
|
||
|
||
(Only coefficients > 0.0100 are printed.)
|
||
|
||
Molecular orbitals for symmetry species 1 (Ag )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :s 0.7090 -0.0109 0.0021 -0.0879 -0.0022 0.0000 0.1659
|
||
2 N :s 0.0087 0.6492 0.2345 -0.0886 0.0158 0.0000 1.0246
|
||
3 N :s 0.0005 0.0088 -0.0283 0.8111 0.2545 -0.0000 -1.9696
|
||
4 N :s -0.0051 -0.0857 0.0549 0.1867 0.1527 0.0000 1.1141
|
||
5 N :s -0.0035 -0.1244 0.2047 -3.1708 -0.3314 0.0000 3.4271
|
||
6 N :pz -0.0090 -0.3430 0.7017 0.1549 -0.1740 0.0000 -0.0718
|
||
7 N :pz 0.0047 0.0036 -0.0050 -0.1784 0.5780 0.0000 -0.3390
|
||
8 N :pz 0.0044 0.0974 -0.0877 0.7938 -2.7914 -0.0000 2.0132
|
||
9 N :pz 0.0022 0.0713 -0.0686 -0.1062 1.8718 0.0000 -1.2525
|
||
10 N :dxx -0.0006 -0.0004 0.0016 0.0308 0.0051 0.0787 -0.0721
|
||
11 N :dyy -0.0006 -0.0004 0.0016 0.0308 0.0051 -0.0787 -0.0721
|
||
12 N :dzz -0.0009 0.0044 -0.0021 0.0227 -0.0061 -0.0000 0.0025
|
||
13 N :dxx 0.0004 -0.0072 0.0032 0.0450 -0.0118 -0.3467 -0.0709
|
||
14 N :dyy 0.0004 -0.0072 0.0032 0.0450 -0.0118 0.3467 -0.0709
|
||
15 N :dzz 0.0029 0.0180 -0.0220 0.1087 0.1106 0.0000 -0.4357
|
||
16 N :dxx 0.0002 -0.0004 -0.0109 0.5897 0.1767 0.3288 -1.3018
|
||
17 N :dyy 0.0002 -0.0004 -0.0109 0.5897 0.1767 -0.3288 -1.3018
|
||
18 N :dzz 0.0003 0.0088 -0.0174 0.5875 -0.0247 -0.0000 -0.5156
|
||
19 N :fxxz -0.0002 -0.0003 0.0000 -0.0068 0.0163 -0.0021 -0.0053
|
||
20 N :fyyz -0.0002 -0.0003 0.0000 -0.0068 0.0163 0.0021 -0.0053
|
||
21 N :fzzz -0.0002 -0.0021 0.0014 -0.0063 0.0138 -0.0000 -0.0019
|
||
22 N :fxxz -0.0000 -0.0027 0.0018 -0.0842 0.2834 0.0015 -0.1608
|
||
23 N :fyyz -0.0000 -0.0027 0.0018 -0.0842 0.2834 -0.0015 -0.1608
|
||
24 N :fzzz -0.0003 -0.0058 0.0038 -0.0835 0.3263 0.0000 -0.2746
|
||
25 N :g500 -0.0001 0.0004 -0.0002 0.0098 0.0032 0.0330 -0.0254
|
||
26 N :g500 -0.0002 0.0008 -0.0004 0.0195 0.0063 -0.0000 -0.0509
|
||
27 N :g500 -0.0004 -0.0001 0.0008 0.0157 0.0026 0.0337 -0.0287
|
||
28 N :g500 -0.0001 0.0004 -0.0002 0.0098 0.0032 -0.0330 -0.0254
|
||
29 N :g500 -0.0004 -0.0001 0.0008 0.0157 0.0026 -0.0337 -0.0287
|
||
30 N :g500 -0.0003 -0.0001 0.0005 0.0037 -0.0062 -0.0000 0.0139
|
||
|
||
Orbital 8 9 10 11 12 13
|
||
1 N :s -0.1534 -0.0711 -0.0000 0.1959 0.0000 -0.3502
|
||
2 N :s -0.8971 -0.3262 -0.0000 0.4745 0.0000 -0.8139
|
||
3 N :s 0.8883 0.2357 0.0000 -4.3286 -0.0000 3.4758
|
||
4 N :s -1.9694 -3.1994 -0.0000 5.2122 0.0000 -6.4511
|
||
5 N :s -1.4645 0.7003 -0.0000 2.5415 0.0000 -1.8473
|
||
6 N :pz -0.5139 0.3616 -0.0000 0.0205 0.0000 0.3120
|
||
7 N :pz -0.9338 2.9385 0.0000 -0.4028 0.0000 -0.4656
|
||
8 N :pz 4.6639 -11.4696 0.0000 3.2083 -0.0000 2.8611
|
||
9 N :pz -1.2955 -0.1662 -0.0000 -1.1313 -0.0000 -0.7351
|
||
10 N :dxx 0.0277 -0.0131 -0.1096 -0.1164 0.1582 0.1168
|
||
11 N :dyy 0.0277 -0.0131 0.1096 -0.1164 -0.1582 0.1168
|
||
12 N :dzz 0.0863 0.1430 0.0000 0.0355 -0.0000 0.1994
|
||
13 N :dxx 0.1286 0.2180 0.7186 -0.0078 -1.0949 0.4328
|
||
14 N :dyy 0.1286 0.2180 -0.7186 -0.0078 1.0949 0.4328
|
||
15 N :dzz -0.1822 -0.8345 -0.0000 -1.5123 -0.0000 -0.3857
|
||
16 N :dxx 0.3571 -0.3885 -0.1997 -1.3501 0.2101 0.7904
|
||
17 N :dyy 0.3571 -0.3885 0.1997 -1.3501 -0.2101 0.7904
|
||
18 N :dzz 1.3471 1.6715 0.0000 -0.1589 -0.0000 1.6148
|
||
19 N :fxxz -0.0284 0.0610 0.0239 -0.0152 0.0236 -0.0304
|
||
20 N :fyyz -0.0284 0.0610 -0.0239 -0.0152 -0.0236 -0.0304
|
||
21 N :fzzz -0.0172 0.0967 0.0000 0.0179 0.0000 -0.0056
|
||
22 N :fxxz -0.4492 1.3556 -0.2538 -0.2957 -0.2006 -0.3514
|
||
23 N :fyyz -0.4492 1.3556 0.2538 -0.2957 0.2006 -0.3514
|
||
24 N :fzzz -0.5844 1.2159 -0.0000 -0.6647 0.0000 -0.6003
|
||
25 N :g500 0.0064 -0.0131 -0.0525 -0.0534 0.0758 0.0299
|
||
26 N :g500 0.0127 -0.0262 0.0000 -0.1067 -0.0000 0.0599
|
||
27 N :g500 0.0296 0.0516 -0.0584 -0.0370 0.0667 0.1011
|
||
28 N :g500 0.0064 -0.0131 0.0525 -0.0534 -0.0758 0.0299
|
||
29 N :g500 0.0296 0.0516 0.0584 -0.0370 -0.0667 0.1011
|
||
30 N :g500 0.0372 0.0864 0.0000 0.0675 -0.0000 0.0939
|
||
|
||
Molecular orbitals for symmetry species 2 (B3u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :px 0.6373 -0.2812 0.0685 0.7454 0.0000 0.2873 -0.7077
|
||
2 N :px -0.0105 0.7570 -0.4537 2.2085 -0.0000 0.2949 2.0482
|
||
3 N :px -0.0218 -3.3106 2.0431 -9.0861 0.0000 -1.0337 -9.0708
|
||
4 N :px -0.0290 1.1209 -0.3150 0.7648 -0.0000 0.0105 0.7996
|
||
5 N :dxz -0.0067 0.0151 0.1585 0.0410 0.0000 -0.2832 -0.0040
|
||
6 N :dxz -0.0233 -0.0329 -0.6884 -0.2308 -0.0000 2.0971 0.1269
|
||
7 N :dxz -0.0288 0.0238 0.8223 0.0683 0.0000 -0.6485 -0.0144
|
||
8 N :fxxx 0.0003 0.0209 -0.0098 0.0552 0.0150 0.0001 0.0754
|
||
9 N :fxyy 0.0003 0.0209 -0.0098 0.0552 -0.0449 0.0001 0.0754
|
||
10 N :fxzz 0.0027 0.0198 -0.0076 0.0591 0.0000 -0.0081 0.0832
|
||
11 N :fxxx -0.0004 0.3615 -0.1988 1.0340 -0.1373 0.1021 1.3414
|
||
12 N :fxyy -0.0004 0.3615 -0.1988 1.0340 0.4118 0.1021 1.3414
|
||
13 N :fxzz 0.0052 0.3561 -0.2087 1.0421 -0.0000 0.0252 1.2213
|
||
14 N :g500 0.0001 0.0061 0.0611 0.0235 0.0004 -0.1319 -0.0024
|
||
15 N :g500 0.0001 0.0061 0.0611 0.0235 -0.0012 -0.1319 -0.0024
|
||
16 N :g500 -0.0010 0.0050 0.0681 0.0180 0.0000 -0.1530 -0.0048
|
||
|
||
Orbital 8 9 10 11
|
||
1 N :px 0.1641 0.0000 -1.0885 -3.9360
|
||
2 N :px 0.4431 -0.0000 0.4116 0.4679
|
||
3 N :px -0.7814 -0.0000 0.4279 5.3033
|
||
4 N :px -0.0585 0.0000 0.2709 0.7737
|
||
5 N :dxz 0.1391 -0.0000 -0.9884 0.6495
|
||
6 N :dxz -1.0750 0.0000 4.0156 -2.4589
|
||
7 N :dxz 0.5978 -0.0000 -0.4544 0.2319
|
||
8 N :fxxx -0.0082 0.0088 -0.0339 0.1540
|
||
9 N :fxyy -0.0082 -0.0265 -0.0339 0.1540
|
||
10 N :fxzz 0.0724 0.0000 0.2119 0.0603
|
||
11 N :fxxx 0.2749 -0.0210 0.0074 -0.5277
|
||
12 N :fxyy 0.2749 0.0630 0.0074 -0.5277
|
||
13 N :fxzz -0.5029 0.0000 -0.0458 -0.5093
|
||
14 N :g500 0.0558 -0.1312 -0.2940 0.2361
|
||
15 N :g500 0.0558 0.3937 -0.2940 0.2361
|
||
16 N :g500 0.0532 -0.0000 -0.5308 0.2596
|
||
|
||
Molecular orbitals for symmetry species 3 (B2u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :py 0.6373 -0.2812 0.0685 0.7454 0.0000 0.2873 -0.7077
|
||
2 N :py -0.0105 0.7570 -0.4537 2.2085 -0.0000 0.2949 2.0482
|
||
3 N :py -0.0218 -3.3106 2.0431 -9.0861 -0.0000 -1.0337 -9.0708
|
||
4 N :py -0.0290 1.1209 -0.3150 0.7648 -0.0000 0.0105 0.7996
|
||
5 N :dyz -0.0067 0.0151 0.1585 0.0410 0.0000 -0.2832 -0.0040
|
||
6 N :dyz -0.0233 -0.0329 -0.6884 -0.2308 0.0000 2.0971 0.1269
|
||
7 N :dyz -0.0288 0.0238 0.8223 0.0683 0.0000 -0.6485 -0.0144
|
||
8 N :fxxy 0.0003 0.0209 -0.0098 0.0552 -0.0449 0.0001 0.0754
|
||
9 N :fyyy 0.0003 0.0209 -0.0098 0.0552 0.0150 0.0001 0.0754
|
||
10 N :fyzz 0.0027 0.0198 -0.0076 0.0591 0.0000 -0.0081 0.0832
|
||
11 N :fxxy -0.0004 0.3615 -0.1988 1.0340 0.4118 0.1021 1.3414
|
||
12 N :fyyy -0.0004 0.3615 -0.1988 1.0340 -0.1373 0.1021 1.3414
|
||
13 N :fyzz 0.0052 0.3561 -0.2087 1.0421 0.0000 0.0252 1.2213
|
||
14 N :g500 0.0001 0.0061 0.0611 0.0235 -0.0012 -0.1319 -0.0024
|
||
15 N :g500 0.0001 0.0061 0.0611 0.0235 0.0004 -0.1319 -0.0024
|
||
16 N :g500 -0.0010 0.0050 0.0681 0.0180 -0.0000 -0.1530 -0.0048
|
||
|
||
Orbital 8 9 10 11
|
||
1 N :py 0.1641 0.0000 -1.0885 -3.9360
|
||
2 N :py 0.4431 -0.0000 0.4116 0.4679
|
||
3 N :py -0.7814 -0.0000 0.4279 5.3033
|
||
4 N :py -0.0585 -0.0000 0.2709 0.7737
|
||
5 N :dyz 0.1391 0.0000 -0.9884 0.6495
|
||
6 N :dyz -1.0750 -0.0000 4.0156 -2.4589
|
||
7 N :dyz 0.5978 0.0000 -0.4544 0.2319
|
||
8 N :fxxy -0.0082 -0.0265 -0.0339 0.1540
|
||
9 N :fyyy -0.0082 0.0088 -0.0339 0.1540
|
||
10 N :fyzz 0.0724 0.0000 0.2119 0.0603
|
||
11 N :fxxy 0.2749 0.0630 0.0074 -0.5277
|
||
12 N :fyyy 0.2749 -0.0210 0.0074 -0.5277
|
||
13 N :fyzz -0.5029 -0.0000 -0.0458 -0.5093
|
||
14 N :g500 0.0558 0.3937 -0.2940 0.2361
|
||
15 N :g500 0.0558 -0.1312 -0.2940 0.2361
|
||
16 N :g500 0.0532 0.0000 -0.5308 0.2596
|
||
|
||
Molecular orbitals for symmetry species 4 (B1g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :dxy 0.1573 -0.2192 -0.3163 0.0000 0.1430 2.3966 0.9034
|
||
2 N :dxy -0.6933 1.4371 2.1899 -0.0000 -0.7725 -9.1618 -3.2346
|
||
3 N :dxy 0.6576 -0.3994 -0.4203 0.0000 0.1094 0.6770 0.2400
|
||
4 N :fxyz -0.0043 0.0479 -0.0472 -0.0000 -0.2548 -0.2939 0.7441
|
||
5 N :fxyz 0.0029 -0.5076 0.4013 -0.0000 0.1541 0.0722 -0.3464
|
||
6 N :g500 0.0661 -0.1051 -0.1517 0.1999 0.0049 0.9533 0.2871
|
||
7 N :g500 0.0661 -0.1051 -0.1517 -0.1999 0.0049 0.9533 0.2871
|
||
8 N :g500 0.0675 -0.1169 -0.1333 0.0000 0.4413 0.8565 0.4845
|
||
|
||
Orbital 8
|
||
1 N :dxy -2.1347
|
||
2 N :dxy 13.2682
|
||
3 N :dxy -0.6801
|
||
4 N :fxyz -0.0649
|
||
5 N :fxyz 0.0628
|
||
6 N :g500 -1.4837
|
||
7 N :g500 -1.4837
|
||
8 N :g500 -1.4581
|
||
|
||
Molecular orbitals for symmetry species 5 (B1u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :s 0.7090 -0.0025 0.0171 -0.1015 -0.0011 -0.0000 0.1341
|
||
2 N :s 0.0071 0.6335 -0.1697 -0.3194 0.4395 -0.0000 0.6151
|
||
3 N :s 0.0011 0.0055 0.0614 1.2735 0.5982 0.0000 -1.0942
|
||
4 N :s -0.0029 0.0364 -3.7598 2.7273 -5.3728 -0.0000 -9.8404
|
||
5 N :s -0.0045 0.0186 -7.4491 -23.2718 -13.3684 -0.0000 5.9183
|
||
6 N :pz -0.0080 0.3243 -0.0449 0.1789 -0.4516 -0.0000 0.8428
|
||
7 N :pz 0.0049 0.0015 -0.5858 0.2452 -0.8574 -0.0000 -1.6205
|
||
8 N :pz 0.0011 -0.0606 5.1691 -0.7601 8.0737 0.0000 13.0583
|
||
9 N :pz 0.0023 -0.0224 4.0761 6.3626 5.0050 0.0000 -0.1282
|
||
10 N :dxx -0.0005 0.0020 -0.0033 0.0377 0.0176 0.0791 -0.0431
|
||
11 N :dyy -0.0005 0.0020 -0.0033 0.0377 0.0176 -0.0791 -0.0431
|
||
12 N :dzz -0.0008 0.0012 -0.0151 0.0337 -0.0217 0.0000 -0.0552
|
||
13 N :dxx 0.0006 -0.0000 0.0053 0.0773 0.0549 -0.3599 -0.0633
|
||
14 N :dyy 0.0006 -0.0000 0.0053 0.0773 0.0549 0.3599 -0.0633
|
||
15 N :dzz 0.0022 -0.0055 -0.0715 0.1389 -0.0920 0.0000 -0.3107
|
||
16 N :dxx 0.0005 0.0066 -0.0193 1.4539 0.5226 0.5698 -1.3684
|
||
17 N :dyy 0.0005 0.0066 -0.0193 1.4539 0.5226 -0.5698 -1.3684
|
||
18 N :dzz 0.0007 0.0055 -1.1907 1.2714 -1.6566 -0.0000 -3.6571
|
||
19 N :fxxz -0.0002 0.0004 -0.0110 0.0058 -0.0163 0.0046 -0.0341
|
||
20 N :fyyz -0.0002 0.0004 -0.0110 0.0058 -0.0163 -0.0046 -0.0341
|
||
22 N :fxxz 0.0001 0.0041 -0.3016 0.0863 -0.4569 -0.0298 -0.7910
|
||
23 N :fyyz 0.0001 0.0041 -0.3016 0.0863 -0.4569 0.0298 -0.7910
|
||
24 N :fzzz 0.0001 0.0035 -0.1665 0.0951 -0.2291 -0.0000 -0.4986
|
||
25 N :g500 -0.0001 0.0003 0.0015 0.0136 0.0085 0.0316 -0.0100
|
||
26 N :g500 -0.0002 0.0007 0.0030 0.0272 0.0170 -0.0000 -0.0199
|
||
27 N :g500 -0.0003 0.0009 -0.0040 0.0208 0.0010 0.0367 -0.0273
|
||
28 N :g500 -0.0001 0.0003 0.0015 0.0136 0.0085 -0.0316 -0.0100
|
||
29 N :g500 -0.0003 0.0009 -0.0040 0.0208 0.0010 -0.0367 -0.0273
|
||
30 N :g500 -0.0003 0.0006 -0.0186 0.0108 -0.0265 -0.0000 -0.0511
|
||
|
||
Orbital 8 9 10 11 12
|
||
1 N :s 0.1897 -0.0692 0.0000 0.3766 -0.0816
|
||
2 N :s 1.2827 -0.2465 0.0000 0.7944 -0.2955
|
||
3 N :s -2.9044 -0.5535 -0.0000 -7.1361 0.7934
|
||
4 N :s 7.8689 22.1273 0.0000 11.8546 -3.1109
|
||
5 N :s 23.2840 6.9951 0.0000 17.4814 3.2441
|
||
6 N :pz -0.4671 0.8507 0.0000 0.1051 -0.0602
|
||
7 N :pz 0.6140 4.6913 0.0000 -0.7367 -1.5510
|
||
8 N :pz -8.6724 -34.9117 -0.0000 -0.6605 5.2598
|
||
9 N :pz -6.3424 -3.6269 -0.0000 -3.9066 -0.8047
|
||
10 N :dxx -0.0705 0.0107 -0.1304 -0.1738 0.0093
|
||
11 N :dyy -0.0705 0.0107 0.1304 -0.1738 0.0093
|
||
12 N :dzz -0.0382 0.0687 -0.0000 -0.1547 0.0759
|
||
13 N :dxx -0.1973 -0.0903 1.0042 -0.5043 0.1963
|
||
14 N :dyy -0.1973 -0.0903 -1.0042 -0.5043 0.1963
|
||
15 N :dzz -0.1508 0.5555 0.0000 -0.6980 -0.1925
|
||
16 N :dxx -2.2624 0.4122 -0.5039 -2.8522 -0.5128
|
||
17 N :dyy -2.2624 0.4122 0.5039 -2.8522 -0.5128
|
||
18 N :dzz 0.5391 5.6740 0.0000 -1.5450 -0.4712
|
||
19 N :fxxz 0.0098 0.0922 -0.0211 -0.0155 -0.0497
|
||
20 N :fyyz 0.0098 0.0922 0.0211 -0.0155 -0.0497
|
||
21 N :fzzz 0.0013 -0.0213 0.0000 0.0069 0.0067
|
||
22 N :fxxz 0.3800 2.2480 0.2752 -0.2475 0.0020
|
||
23 N :fyyz 0.3800 2.2480 -0.2752 -0.2475 0.0020
|
||
24 N :fzzz 0.1363 1.4094 0.0000 -0.3493 -0.6798
|
||
25 N :g500 -0.0308 -0.0096 -0.0596 -0.0671 -0.0019
|
||
26 N :g500 -0.0615 -0.0192 -0.0000 -0.1341 -0.0037
|
||
27 N :g500 -0.0349 0.0177 -0.0824 -0.1039 0.0272
|
||
28 N :g500 -0.0308 -0.0096 0.0596 -0.0671 -0.0019
|
||
29 N :g500 -0.0349 0.0177 0.0824 -0.1039 0.0272
|
||
30 N :g500 0.0102 0.1119 0.0000 -0.0488 0.0326
|
||
|
||
Molecular orbitals for symmetry species 6 (B2g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :px 0.6083 -0.5047 0.5567 -0.5239 -0.0000 0.4001 -0.5991
|
||
2 N :px 0.1392 0.8940 0.4978 -3.6332 -0.0000 -0.7437 3.2988
|
||
3 N :px -0.5857 -3.7219 -0.7551 15.9855 0.0000 0.8811 -15.5523
|
||
4 N :px 0.7226 2.3986 1.8029 -0.6262 -0.0000 -1.4783 0.6687
|
||
5 N :dxz 0.0010 -0.0210 -0.0934 -0.0547 0.0000 0.1199 0.0596
|
||
6 N :dxz 0.0264 0.0794 0.3563 0.2232 0.0000 -0.7801 -0.3480
|
||
7 N :dxz -0.0307 -0.3229 -2.6238 -2.4759 -0.0000 2.6321 2.1434
|
||
8 N :fxxx 0.0045 0.0229 0.0179 -0.0776 0.0166 -0.0358 0.0916
|
||
9 N :fxyy 0.0045 0.0229 0.0179 -0.0776 -0.0497 -0.0358 0.0916
|
||
10 N :fxzz 0.0024 0.0192 0.0059 -0.0698 0.0000 -0.0189 0.0994
|
||
11 N :fxxx 0.0676 0.3972 0.2138 -1.6005 -0.1728 -0.3566 1.9036
|
||
12 N :fxyy 0.0676 0.3972 0.2138 -1.6005 0.5183 -0.3566 1.9036
|
||
13 N :fxzz 0.0755 0.4605 0.5960 -1.2983 -0.0000 -1.4364 1.1266
|
||
14 N :g500 -0.0013 -0.0095 -0.0388 -0.0174 -0.0005 0.0699 0.0273
|
||
15 N :g500 -0.0013 -0.0095 -0.0388 -0.0174 0.0015 0.0699 0.0273
|
||
16 N :g500 -0.0019 -0.0119 -0.0773 -0.0692 -0.0000 0.1608 0.0892
|
||
|
||
Orbital 8 9 10
|
||
1 N :px -0.0798 1.7678 0.0000
|
||
2 N :px -0.1515 -0.1715 -0.0000
|
||
3 N :px -1.8788 -0.5764 0.0000
|
||
4 N :px -0.6113 0.2082 -0.0000
|
||
5 N :dxz 0.2571 -0.5486 0.0000
|
||
6 N :dxz 0.2625 1.7593 -0.0000
|
||
7 N :dxz 2.0054 -1.5650 0.0000
|
||
8 N :fxxx -0.0166 -0.0062 0.0119
|
||
9 N :fxyy -0.0166 -0.0062 -0.0356
|
||
10 N :fxzz 0.0284 -0.0617 -0.0000
|
||
11 N :fxxx 0.0518 0.1093 0.0286
|
||
12 N :fxyy 0.0518 0.1093 -0.0857
|
||
13 N :fxzz -1.2730 1.0176 -0.0000
|
||
14 N :g500 0.1474 -0.1070 -0.1669
|
||
15 N :g500 0.1474 -0.1070 0.5006
|
||
16 N :g500 0.1912 -0.6075 0.0000
|
||
|
||
Molecular orbitals for symmetry species 7 (B3g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :py 0.6083 -0.5047 0.5567 -0.5239 -0.0000 0.4001 -0.5991
|
||
2 N :py 0.1392 0.8940 0.4978 -3.6332 -0.0000 -0.7437 3.2988
|
||
3 N :py -0.5857 -3.7219 -0.7551 15.9855 0.0000 0.8811 -15.5523
|
||
4 N :py 0.7226 2.3986 1.8029 -0.6262 -0.0000 -1.4783 0.6687
|
||
5 N :dyz 0.0010 -0.0210 -0.0934 -0.0547 0.0000 0.1199 0.0596
|
||
6 N :dyz 0.0264 0.0794 0.3563 0.2232 -0.0000 -0.7801 -0.3480
|
||
7 N :dyz -0.0307 -0.3229 -2.6238 -2.4759 0.0000 2.6321 2.1434
|
||
8 N :fxxy 0.0045 0.0229 0.0179 -0.0776 -0.0497 -0.0358 0.0916
|
||
9 N :fyyy 0.0045 0.0229 0.0179 -0.0776 0.0166 -0.0358 0.0916
|
||
10 N :fyzz 0.0024 0.0192 0.0059 -0.0698 0.0000 -0.0189 0.0994
|
||
11 N :fxxy 0.0676 0.3972 0.2138 -1.6005 0.5183 -0.3566 1.9036
|
||
12 N :fyyy 0.0676 0.3972 0.2138 -1.6005 -0.1728 -0.3566 1.9036
|
||
13 N :fyzz 0.0755 0.4605 0.5960 -1.2983 -0.0000 -1.4364 1.1266
|
||
14 N :g500 -0.0013 -0.0095 -0.0388 -0.0174 0.0015 0.0699 0.0273
|
||
15 N :g500 -0.0013 -0.0095 -0.0388 -0.0174 -0.0005 0.0699 0.0273
|
||
16 N :g500 -0.0019 -0.0119 -0.0773 -0.0692 0.0000 0.1608 0.0892
|
||
|
||
Orbital 8 9 10
|
||
1 N :py -0.0798 1.7678 0.0000
|
||
2 N :py -0.1515 -0.1715 -0.0000
|
||
3 N :py -1.8788 -0.5764 0.0000
|
||
4 N :py -0.6113 0.2082 -0.0000
|
||
5 N :dyz 0.2571 -0.5486 0.0000
|
||
6 N :dyz 0.2625 1.7593 -0.0000
|
||
7 N :dyz 2.0054 -1.5650 0.0000
|
||
8 N :fxxy -0.0166 -0.0062 -0.0356
|
||
9 N :fyyy -0.0166 -0.0062 0.0119
|
||
10 N :fyzz 0.0284 -0.0617 0.0000
|
||
11 N :fxxy 0.0518 0.1093 -0.0857
|
||
12 N :fyyy 0.0518 0.1093 0.0286
|
||
13 N :fyzz -1.2730 1.0176 -0.0000
|
||
14 N :g500 0.1474 -0.1070 0.5006
|
||
15 N :g500 0.1474 -0.1070 -0.1669
|
||
16 N :g500 0.1912 -0.6075 0.0000
|
||
|
||
Molecular orbitals for symmetry species 8 (Au )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :dxy 0.1581 -0.2607 0.0640 0.0000 1.1473 0.7496 0.1895
|
||
2 N :dxy -0.7198 2.0084 -0.7455 -0.0000 -3.9107 -1.4289 1.7614
|
||
3 N :dxy 1.1397 -1.0077 -0.3661 0.0000 0.7968 0.0568 -0.1183
|
||
4 N :fxyz 0.0091 -0.0421 -0.0905 -0.0000 0.3723 -0.7057 0.3631
|
||
5 N :fxyz -0.0596 0.5505 1.2347 0.0000 -0.8198 0.5104 0.3754
|
||
6 N :g500 0.0632 -0.1192 0.0262 0.2087 0.3300 0.0943 -0.1991
|
||
7 N :g500 0.0632 -0.1192 0.0262 -0.2087 0.3300 0.0943 -0.1991
|
||
8 N :g500 0.0735 -0.1647 0.0098 0.0000 0.9171 0.1512 -0.7618
|
||
|
||
Orbital 8
|
||
1 N :dxy -3.5632
|
||
2 N :dxy 18.3105
|
||
3 N :dxy -1.1945
|
||
4 N :fxyz 0.0221
|
||
5 N :fxyz -0.4612
|
||
6 N :g500 -1.9725
|
||
7 N :g500 -1.9725
|
||
8 N :g500 -1.7041
|
||
|
||
Total CPU time used in SIRIUS : 0.65 seconds
|
||
Total wall time used in SIRIUS : 0.37 seconds
|
||
|
||
|
||
Date and time (Linux) : Fri Jan 24 07:45:28 2020
|
||
Host name : nazare116
|
||
|
||
NOTE: 1 informational messages have been issued.
|
||
Check output, result, and error files for "INFO".
|
||
|
||
|
||
.---------------------------------------.
|
||
| End of Wave Function Section (SIRIUS) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
.------------------------------------------.
|
||
| Starting in Coupled Cluster Section (CC) |
|
||
`------------------------------------------'
|
||
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* START OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 167
|
||
Number of t2 amplitudes : 59442
|
||
Total number of amplitudes in ccsd : 59609
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -109.4672371624681233
|
||
Iter. 1: Coupled cluster CC2 energy : -109.4668698143465804
|
||
Iter. 2: Coupled cluster CC2 energy : -109.4740366652741983
|
||
Iter. 3: Coupled cluster CC2 energy : -109.4753110498352981
|
||
Iter. 4: Coupled cluster CC2 energy : -109.4752186886725696
|
||
Iter. 5: Coupled cluster CC2 energy : -109.4752149965612631
|
||
Iter. 6: Coupled cluster CC2 energy : -109.4752181156553945
|
||
Iter. 7: Coupled cluster CC2 energy : -109.4752180450133210
|
||
Iter. 8: Coupled cluster CC2 energy : -109.4752179708492008
|
||
Iter. 9: Coupled cluster CC2 energy : -109.4752179531298282
|
||
Iter. 10: Coupled cluster CC2 energy : -109.4752179579396625
|
||
|
||
CC2 energy converged to within 0.10D-07 is -109.475217957940
|
||
Final 2-norm of the CC vector function: 2.00933215D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.9881250998
|
||
|
||
Total MP2 energy: -109.4672371625
|
||
|
||
Total CC2 energy: -109.4752179579
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 59609
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 55
|
||
Start vector guessed from diagonal
|
||
... selected element no. 97
|
||
Start vector guessed from diagonal
|
||
... selected element no. 82
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5806920571 15.8014346732
|
||
2 0.6802093120 18.5094369312
|
||
3 0.6934130136 18.8687279281
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.894525900847938
|
||
@@ 1 2 -108.795008645970654
|
||
@@ 1 3 -108.781804944381477
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8014 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3663 %
|
||
|
||
Double Excitation Contribution : 5.6337 %
|
||
|
||
||T1||/||T2|| : 4.0927
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.956826 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | 0.047732 |
|
||
| 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.101226 |
|
||
| 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.101226 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9687
|
||
|
||
Printed all single excitations greater than 0.194285
|
||
|
||
Printed all double excitations greater than 0.047471
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.5094 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7984 %
|
||
|
||
Double Excitation Contribution : 4.2016 %
|
||
|
||
||T1||/||T2|| : 4.7750
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 3 | 56 | | 0.790510 |
|
||
| 2 2 | 1 1 | 82 | | -0.356350 |
|
||
| 3 3 | 1 1 | 97 | | -0.356350 |
|
||
| 5 5 | 1 2 | 140 | | 0.255621 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.049690 |
|
||
| 1 6 5 2 | 2 1 2 1 | 145 85 | 39694 | 0.074303 |
|
||
| 1 7 5 3 | 2 1 2 1 | 145 101 | 39710 | 0.074303 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9786
|
||
|
||
Printed all single excitations greater than 0.195753
|
||
|
||
Printed all double excitations greater than 0.040996
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.8687 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1308 %
|
||
|
||
Double Excitation Contribution : 2.8692 %
|
||
|
||
||T1||/||T2|| : 5.8183
|
||
|
||
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 | 82 | | 0.693565 |
|
||
| 3 3 | 1 1 | 97 | | -0.693565 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.041320 |
|
||
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | 0.041320 |
|
||
| 6 6 2 2 | 2 1 1 1 | 86 85 | 32909 | -0.044272 |
|
||
| 7 7 3 3 | 2 1 1 1 | 102 101 | 34421 | 0.044272 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9846
|
||
|
||
Printed all single excitations greater than 0.197110
|
||
|
||
Printed all double excitations greater than 0.033877
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 119051
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 55
|
||
Start vector guessed from diagonal
|
||
... selected element no. 97
|
||
Start vector guessed from diagonal
|
||
... selected element no. 82
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5442418605 14.8095743687
|
||
2 0.6632510781 18.0479799137
|
||
3 0.6744117522 18.3516773039
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.930976097459052
|
||
@@ 1 2 -108.811966879846665
|
||
@@ 1 3 -108.800806205774947
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.8096 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2965 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5933 % / 1.1102 %
|
||
|
||
||T1||/||T2|| : 7.5963
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.966129 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 2 | 1 1 2 1 | 97 46 | (+) 18730 | -0.034904 |
|
||
| 7 1 5 3 | 1 1 2 1 | 97 54 | (+) 25066 | -0.034904 |
|
||
| 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.047088 |
|
||
| 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.047088 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9697
|
||
|
||
|
||
Printed all single excitations greater than 0.198289
|
||
|
||
|
||
Printed all double excitations greater than 0.026103
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.0480 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6825 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4318 % / 0.8857 %
|
||
|
||
||T1||/||T2|| : 8.6546
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 3 | 56 | | -0.784744 |
|
||
| 2 2 | 1 1 | 82 | | -0.257580 |
|
||
| 3 3 | 1 1 | 97 | | -0.257580 |
|
||
| 5 5 | 1 2 | 140 | | -0.460339 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 2 1 2 1 | 145 85 | (-) 39694 | 0.032672 |
|
||
| 1 7 5 3 | 2 1 2 1 | 145 101 | (-) 39710 | 0.032672 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9811
|
||
|
||
|
||
Printed all single excitations greater than 0.198678
|
||
|
||
|
||
Printed all double excitations greater than 0.022956
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.3517 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8734 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4101 % / 0.7165 %
|
||
|
||
||T1||/||T2|| : 9.3684
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 3 | 56 | | -0.437437 |
|
||
| 2 2 | 1 1 | 82 | | 0.615952 |
|
||
| 3 3 | 1 1 | 97 | | 0.615952 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.025670 |
|
||
| 1 6 5 2 | 2 1 2 1 | 145 85 | (-) 39694 | 0.021307 |
|
||
| 1 7 5 3 | 2 1 2 1 | 145 101 | (-) 39710 | 0.021307 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9756
|
||
|
||
|
||
Printed all single excitations greater than 0.198870
|
||
|
||
|
||
Printed all double excitations greater than 0.021228
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54244
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 46
|
||
Start vector guessed from diagonal
|
||
... selected element no. 97
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5113720776 13.9151420785
|
||
2 0.6269449567 17.0600400945
|
||
3 0.6363529482 17.3160445665
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.963845880315617
|
||
@@ 2 2 -108.848273001267188
|
||
@@ 2 3 -108.838865009744211
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9151 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.4106 %
|
||
|
||
Double Excitation Contribution : 7.5894 %
|
||
|
||
||T1||/||T2|| : 3.4894
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 97 | | 0.938897 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 21 25 1 1 | 69 25 | 29349 | 0.056036 |
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.149296 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.119113 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9598
|
||
|
||
Printed all single excitations greater than 0.192261
|
||
|
||
Printed all double excitations greater than 0.055098
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0600 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2547 %
|
||
|
||
Double Excitation Contribution : 3.7453 %
|
||
|
||
||T1||/||T2|| : 5.0695
|
||
|
||
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 | 46 | | 0.808292 |
|
||
| 2 1 | 1 3 | 31 | | -0.541100 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.058139 |
|
||
| 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | -0.042308 |
|
||
| 6 1 1 5 | 11 6 3 2 | 43 149 | 43459 | -0.050991 |
|
||
| 5 1 2 5 | 11 6 1 2 | 59 149 | 43475 | -0.054387 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9782
|
||
|
||
Printed all single excitations greater than 0.196219
|
||
|
||
Printed all double excitations greater than 0.038706
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3160 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2363 %
|
||
|
||
Double Excitation Contribution : 4.7637 %
|
||
|
||
||T1||/||T2|| : 4.4713
|
||
|
||
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 | 46 | | 0.567379 |
|
||
| 2 1 | 1 3 | 31 | | 0.784780 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.048408 |
|
||
| 6 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.079643 |
|
||
| 5 1 2 5 | 11 6 1 2 | 59 149 | 43475 | 0.077287 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9759
|
||
|
||
Printed all single excitations greater than 0.195178
|
||
|
||
Printed all double excitations greater than 0.043652
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108376
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 46
|
||
Start vector guessed from diagonal
|
||
... selected element no. 97
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4194032378 11.4125426426
|
||
2 0.6053278727 16.4718093158
|
||
3 0.6357202140 17.2988269944
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -109.055814720140916
|
||
@@ 2 2 -108.869890085284638
|
||
@@ 2 3 -108.839497743893602
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4125 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3984 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4139 % / 1.1877 %
|
||
|
||
||T1||/||T2|| : 7.8382
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 97 | | 0.959966 |
|
||
| 6 5 | 2 2 | 98 | | -0.227178 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.038986 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.038858 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.052932 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9894
|
||
|
||
|
||
Printed all single excitations greater than 0.198392
|
||
|
||
|
||
Printed all double excitations greater than 0.025311
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4718 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8039 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4046 % / 0.7914 %
|
||
|
||
||T1||/||T2|| : 9.0889
|
||
|
||
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 | 46 | | 0.810838 |
|
||
| 2 1 | 1 3 | 31 | | -0.544277 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 5 5 | 2 5 2 2 | 98 144 | (+) 16114 | 0.028962 |
|
||
| 6 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | 0.028307 |
|
||
| 5 1 2 5 | 11 6 1 2 | 59 149 | (-) 43475 | 0.026725 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9778
|
||
|
||
|
||
Printed all single excitations greater than 0.198800
|
||
|
||
|
||
Printed all double excitations greater than 0.021873
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2988 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3278 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4756 % / 1.1967 %
|
||
|
||
||T1||/||T2|| : 7.6681
|
||
|
||
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 | 46 | | 0.539229 |
|
||
| 2 1 | 1 3 | 31 | | 0.820468 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 1 5 3 | 1 11 1 1 | 55 64 | (+) 23169 | -0.030151 |
|
||
| 6 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.039065 |
|
||
| 5 1 2 5 | 11 6 1 2 | 59 149 | (-) 43475 | -0.040353 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9839
|
||
|
||
|
||
Printed all single excitations greater than 0.198321
|
||
|
||
|
||
Printed all double excitations greater than 0.025863
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54244
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 54
|
||
Start vector guessed from diagonal
|
||
... selected element no. 97
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5113720776 13.9151420785
|
||
2 0.6269449567 17.0600400945
|
||
3 0.6363529482 17.3160445665
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.963845880315617
|
||
@@ 3 2 -108.848273001267231
|
||
@@ 3 3 -108.838865009744296
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9151 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.4106 %
|
||
|
||
Double Excitation Contribution : 7.5894 %
|
||
|
||
||T1||/||T2|| : 3.4894
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 97 | | 0.938897 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.119113 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.149296 |
|
||
| 3 5 5 1 | 1 25 1 1 | 85 25 | 29365 | 0.056036 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9598
|
||
|
||
Printed all single excitations greater than 0.192261
|
||
|
||
Printed all double excitations greater than 0.055098
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0600 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2547 %
|
||
|
||
Double Excitation Contribution : 3.7453 %
|
||
|
||
||T1||/||T2|| : 5.0695
|
||
|
||
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 | 54 | | 0.808292 |
|
||
| 3 1 | 1 3 | 31 | | -0.541100 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | -0.042308 |
|
||
| 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.058139 |
|
||
| 7 1 1 5 | 11 6 3 2 | 43 149 | 43459 | -0.054387 |
|
||
| 5 1 3 5 | 3 6 1 2 | 59 149 | 43475 | -0.050991 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9782
|
||
|
||
Printed all single excitations greater than 0.196219
|
||
|
||
Printed all double excitations greater than 0.038706
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3160 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2363 %
|
||
|
||
Double Excitation Contribution : 4.7637 %
|
||
|
||
||T1||/||T2|| : 4.4713
|
||
|
||
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 | 54 | | 0.567379 |
|
||
| 3 1 | 1 3 | 31 | | 0.784780 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.048408 |
|
||
| 7 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.077287 |
|
||
| 5 1 3 5 | 3 6 1 2 | 59 149 | 43475 | 0.079643 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9759
|
||
|
||
Printed all single excitations greater than 0.195178
|
||
|
||
Printed all double excitations greater than 0.043652
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108376
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 54
|
||
Start vector guessed from diagonal
|
||
... selected element no. 97
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4194032378 11.4125426426
|
||
2 0.6053278727 16.4718093158
|
||
3 0.6357202140 17.2988269944
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -109.055814720140901
|
||
@@ 3 2 -108.869890085284680
|
||
@@ 3 3 -108.839497743893688
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4125 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3984 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4139 % / 1.1877 %
|
||
|
||
||T1||/||T2|| : 7.8382
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 97 | | 0.959966 |
|
||
| 7 5 | 2 2 | 98 | | -0.227178 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.052932 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.038986 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.038858 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9894
|
||
|
||
|
||
Printed all single excitations greater than 0.198392
|
||
|
||
|
||
Printed all double excitations greater than 0.025311
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4718 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8039 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4046 % / 0.7914 %
|
||
|
||
||T1||/||T2|| : 9.0889
|
||
|
||
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 | 54 | | 0.810838 |
|
||
| 3 1 | 1 3 | 31 | | -0.544277 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 1 6 1 2 | 1 145 | (+) 16129 | 0.028962 |
|
||
| 7 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | 0.026725 |
|
||
| 5 1 3 5 | 3 6 1 2 | 59 149 | (-) 43475 | 0.028307 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9778
|
||
|
||
|
||
Printed all single excitations greater than 0.198800
|
||
|
||
|
||
Printed all double excitations greater than 0.021873
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2988 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3278 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4756 % / 1.1967 %
|
||
|
||
||T1||/||T2|| : 7.6681
|
||
|
||
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 | 54 | | 0.539229 |
|
||
| 3 1 | 1 3 | 31 | | 0.820468 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 5 1 | 1 10 1 3 | 55 40 | (+) 21489 | -0.030151 |
|
||
| 7 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.040353 |
|
||
| 5 1 3 5 | 3 6 1 2 | 59 149 | (-) 43475 | -0.039065 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9839
|
||
|
||
|
||
Printed all single excitations greater than 0.198321
|
||
|
||
|
||
Printed all double excitations greater than 0.025863
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 49540
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 25
|
||
Start vector guessed from diagonal
|
||
... selected element no. 40
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6934133111 18.8687360234
|
||
2 0.6984899982 19.0068797080
|
||
3 0.9683820923 26.3510171744
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.781804646886854
|
||
@@ 4 2 -108.776727959734288
|
||
@@ 4 3 -108.506835865683016
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.8687 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6863 %
|
||
|
||
Double Excitation Contribution : 3.3137 %
|
||
|
||
||T1||/||T2|| : 5.4017
|
||
|
||
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 | 40 | | 0.691976 |
|
||
| 3 2 | 1 1 | 25 | | 0.691976 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | -0.041995 |
|
||
| 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | -0.040459 |
|
||
| 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | -0.040459 |
|
||
| 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | -0.041995 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9821
|
||
|
||
Printed all single excitations greater than 0.196658
|
||
|
||
Printed all double excitations greater than 0.036407
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0069 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8882 %
|
||
|
||
Double Excitation Contribution : 3.1118 %
|
||
|
||
||T1||/||T2|| : 5.5800
|
||
|
||
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 | 40 | | 0.692751 |
|
||
| 3 2 | 1 1 | 25 | | -0.692751 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | 0.037473 |
|
||
| 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | 0.037473 |
|
||
| 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | -0.037473 |
|
||
| 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | -0.037473 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9826
|
||
|
||
Printed all single excitations greater than 0.196864
|
||
|
||
Printed all double excitations greater than 0.035280
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.3510 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8198 %
|
||
|
||
Double Excitation Contribution : 5.1802 %
|
||
|
||
||T1||/||T2|| : 4.2783
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 3 | 17 | | 0.972720 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | -0.053748 |
|
||
| 8 1 1 5 | 5 10 3 2 | 21 153 | 48195 | 0.090715 |
|
||
| 7 1 2 5 | 13 10 1 2 | 37 153 | 48211 | 0.090715 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9826
|
||
|
||
Printed all single excitations greater than 0.194751
|
||
|
||
Printed all double excitations greater than 0.045520
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 99010
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 25
|
||
Start vector guessed from diagonal
|
||
... selected element no. 40
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6864759796 18.6799616328
|
||
2 0.6989940766 19.0205963779
|
||
3 0.9626574642 26.1952421197
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.788741978304671
|
||
@@ 4 2 -108.776223881374364
|
||
@@ 4 3 -108.512560493784179
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.6800 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0733 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2256 % / 0.7011 %
|
||
|
||
||T1||/||T2|| : 10.3395
|
||
|
||
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 | 40 | | 0.699614 |
|
||
| 3 2 | 1 1 | 25 | | 0.699614 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 5 1 3 2 | 35 16 | (-) 1715 | -0.003993 |
|
||
| 3 2 1 1 | 1 5 2 3 | 16 35 | (-) 3824 | 0.003993 |
|
||
| 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | -0.006155 |
|
||
| 1 2 3 1 | 20 1 1 2 | 73 16 | (+) 1753 | 0.004846 |
|
||
| 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | -0.006728 |
|
||
| 1 2 3 1 | 21 1 1 2 | 74 16 | (-) 1754 | -0.004404 |
|
||
| 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | 0.004776 |
|
||
| 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | -0.010139 |
|
||
| 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | 0.004689 |
|
||
| 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | -0.008546 |
|
||
| 3 1 1 2 | 1 1 2 1 | 16 46 | (+) 5056 | 0.004846 |
|
||
| 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | 0.006728 |
|
||
| 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 5168 | 0.004404 |
|
||
| 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | -0.006155 |
|
||
| 4 1 2 2 | 1 1 1 1 | 46 46 | (-) 5086 | 0.004618 |
|
||
| 4 1 2 2 | 3 9 1 1 | 48 54 | (-) 5984 | -0.008053 |
|
||
| 4 1 2 2 | 1 11 1 1 | 46 56 | (+) 6206 | -0.009267 |
|
||
| 4 1 2 2 | 1 11 1 1 | 46 56 | (-) 6206 | -0.008053 |
|
||
| 1 1 3 2 | 20 9 1 1 | 73 54 | (-) 6009 | -0.004618 |
|
||
| 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | 0.006451 |
|
||
| 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | -0.010186 |
|
||
| 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | 0.004776 |
|
||
| 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | 0.010139 |
|
||
| 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | 0.008546 |
|
||
| 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | -0.004689 |
|
||
| 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | 0.006451 |
|
||
| 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | 0.010186 |
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | 0.008377 |
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | -0.012354 |
|
||
| 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | -0.009191 |
|
||
| 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | 0.010023 |
|
||
| 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | -0.007303 |
|
||
| 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | 0.008486 |
|
||
| 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | -0.008482 |
|
||
| 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | 0.011510 |
|
||
| 4 1 1 1 | 3 6 3 3 | 19 60 | (+) 16693 | 0.004071 |
|
||
| 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | -0.004227 |
|
||
| 4 1 1 1 | 4 6 3 3 | 20 60 | (+) 16694 | 0.003936 |
|
||
| 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | -0.007698 |
|
||
| 4 1 1 1 | 6 6 3 3 | 22 60 | (+) 16696 | 0.004636 |
|
||
| 4 1 1 1 | 7 6 3 3 | 23 60 | (-) 16697 | -0.003949 |
|
||
| 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | 0.017121 |
|
||
| 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | 0.004916 |
|
||
| 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | -0.008170 |
|
||
| 2 1 3 1 | 7 4 1 3 | 46 58 | (+) 16580 | 0.004452 |
|
||
| 2 1 3 1 | 7 4 1 3 | 46 58 | (-) 16580 | -0.004203 |
|
||
| 2 1 3 1 | 8 4 1 3 | 47 58 | (+) 16581 | 0.005089 |
|
||
| 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | 0.006628 |
|
||
| 2 1 3 1 | 10 4 1 3 | 49 58 | (-) 16583 | -0.004324 |
|
||
| 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | 0.016345 |
|
||
| 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | 0.010434 |
|
||
| 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | -0.008735 |
|
||
| 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | 0.016345 |
|
||
| 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | -0.008735 |
|
||
| 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | -0.008482 |
|
||
| 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | 0.011510 |
|
||
| 4 2 1 2 | 4 15 1 1 | 4 96 | (+) 19198 | 0.004071 |
|
||
| 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | -0.004227 |
|
||
| 4 2 1 2 | 5 15 1 1 | 5 96 | (+) 19199 | 0.003936 |
|
||
| 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | -0.007698 |
|
||
| 4 2 1 2 | 7 15 1 1 | 7 96 | (+) 19201 | 0.004636 |
|
||
| 4 2 1 2 | 8 15 1 1 | 8 96 | (-) 19202 | -0.003949 |
|
||
| 3 2 2 2 | 7 13 1 1 | 31 94 | (+) 19085 | 0.004452 |
|
||
| 3 2 2 2 | 7 13 1 1 | 31 94 | (-) 19085 | -0.004203 |
|
||
| 3 2 2 2 | 8 13 1 1 | 32 94 | (+) 19086 | 0.005089 |
|
||
| 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | 0.006628 |
|
||
| 3 2 2 2 | 10 13 1 1 | 34 94 | (-) 19088 | -0.004324 |
|
||
| 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.017121 |
|
||
| 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | 0.004916 |
|
||
| 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | -0.008170 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | 0.008377 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | -0.012354 |
|
||
| 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | -0.009191 |
|
||
| 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | 0.010023 |
|
||
| 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | -0.007303 |
|
||
| 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | 0.008486 |
|
||
| 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | -0.010434 |
|
||
| 3 6 5 1 | 1 1 2 2 | 100 17 | (-) 26158 | 0.005376 |
|
||
| 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | 0.008945 |
|
||
| 3 5 5 2 | 1 11 2 1 | 100 59 | (-) 30946 | 0.004551 |
|
||
| 7 2 1 5 | 1 1 2 2 | 17 100 | (-) 35537 | -0.005376 |
|
||
| 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | -0.008945 |
|
||
| 8 2 2 5 | 3 1 1 2 | 51 100 | (-) 35571 | -0.004551 |
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.006593 |
|
||
| 8 5 1 1 | 6 3 1 3 | 6 59 | (+) 41412 | 0.009232 |
|
||
| 8 5 1 1 | 6 3 1 3 | 6 59 | (-) 41412 | 0.004901 |
|
||
| 8 5 1 1 | 7 5 2 3 | 15 61 | (-) 41565 | 0.012479 |
|
||
| 8 5 1 1 | 8 5 2 3 | 16 61 | (-) 41566 | -0.004685 |
|
||
| 8 5 1 1 | 3 10 2 3 | 11 66 | (-) 41921 | 0.004704 |
|
||
| 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | 0.015157 |
|
||
| 7 5 2 1 | 8 5 1 3 | 32 61 | (-) 41582 | -0.005331 |
|
||
| 6 5 3 1 | 1 7 1 3 | 41 63 | (-) 41735 | -0.004354 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.005259 |
|
||
| 4 5 5 1 | 5 4 1 3 | 61 60 | (+) 41539 | 0.004475 |
|
||
| 4 5 5 1 | 5 4 1 3 | 61 60 | (-) 41539 | -0.004233 |
|
||
| 4 5 5 1 | 1 7 1 3 | 57 63 | (-) 41751 | -0.005286 |
|
||
| 8 6 1 2 | 7 15 2 1 | 15 99 | (-) 44301 | 0.012479 |
|
||
| 8 6 1 2 | 8 15 2 1 | 16 99 | (-) 44302 | -0.004685 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.006593 |
|
||
| 6 6 3 2 | 6 12 1 1 | 46 96 | (-) 44116 | 0.004901 |
|
||
| 6 6 3 2 | 5 14 1 1 | 45 98 | (+) 44259 | 0.004475 |
|
||
| 6 6 3 2 | 5 14 1 1 | 45 98 | (-) 44259 | -0.004233 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.005259 |
|
||
| 4 6 5 2 | 7 14 2 1 | 71 98 | (+) 44285 | -0.009232 |
|
||
| 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | 0.015157 |
|
||
| 4 6 5 2 | 8 14 2 1 | 72 98 | (-) 44286 | -0.005331 |
|
||
| 7 7 2 3 | 1 1 1 1 | 25 101 | (-) 44455 | -0.005286 |
|
||
| 6 7 3 3 | 1 1 1 1 | 41 101 | (-) 44471 | -0.004354 |
|
||
| 6 7 3 3 | 11 3 1 1 | 51 103 | (-) 44625 | 0.004704 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9928
|
||
|
||
|
||
Printed all single excitations greater than 0.199071
|
||
|
||
|
||
Printed all double excitations greater than 0.003851
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0206 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9711 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2355 % / 0.7934 %
|
||
|
||
||T1||/||T2|| : 9.8078
|
||
|
||
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 | 40 | | 0.700209 |
|
||
| 3 2 | 1 1 | 25 | | -0.700209 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 16 16 | (-) 1696 | -0.006648 |
|
||
| 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | 0.006242 |
|
||
| 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | 0.006242 |
|
||
| 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | -0.004874 |
|
||
| 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | 0.010290 |
|
||
| 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | -0.004735 |
|
||
| 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | 0.008760 |
|
||
| 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | 0.006242 |
|
||
| 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | -0.006242 |
|
||
| 4 1 2 2 | 1 1 1 1 | 46 46 | (-) 5086 | -0.004671 |
|
||
| 4 1 2 2 | 1 9 1 1 | 46 54 | (-) 5982 | 0.009081 |
|
||
| 4 1 2 2 | 2 9 1 1 | 47 54 | (-) 5983 | 0.005466 |
|
||
| 4 1 2 2 | 3 9 1 1 | 48 54 | (-) 5984 | -0.004671 |
|
||
| 4 1 2 2 | 1 10 1 1 | 46 55 | (-) 6094 | 0.005466 |
|
||
| 4 1 2 2 | 1 11 1 1 | 46 56 | (-) 6206 | 0.004671 |
|
||
| 4 1 2 2 | 3 11 1 1 | 48 56 | (-) 6208 | 0.004959 |
|
||
| 4 1 2 2 | 1 12 1 1 | 46 57 | (+) 6318 | 0.006549 |
|
||
| 1 1 3 2 | 20 1 1 1 | 73 46 | (-) 5113 | -0.004959 |
|
||
| 1 1 3 2 | 20 9 1 1 | 73 54 | (-) 6009 | -0.004671 |
|
||
| 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | 0.006512 |
|
||
| 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | -0.010315 |
|
||
| 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | 0.004874 |
|
||
| 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | 0.010290 |
|
||
| 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | 0.008760 |
|
||
| 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | -0.004735 |
|
||
| 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | -0.006512 |
|
||
| 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | -0.010315 |
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | -0.008546 |
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.012563 |
|
||
| 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | 0.009268 |
|
||
| 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | -0.010142 |
|
||
| 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | 0.007372 |
|
||
| 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | -0.008572 |
|
||
| 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | 0.008591 |
|
||
| 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | -0.011661 |
|
||
| 4 1 1 1 | 3 6 3 3 | 19 60 | (+) 16693 | -0.004115 |
|
||
| 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | 0.004280 |
|
||
| 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | 0.007773 |
|
||
| 4 1 1 1 | 6 6 3 3 | 22 60 | (+) 16696 | -0.004679 |
|
||
| 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | -0.019732 |
|
||
| 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | -0.004979 |
|
||
| 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | 0.008373 |
|
||
| 2 1 3 1 | 7 4 1 3 | 46 58 | (+) 16580 | -0.004504 |
|
||
| 2 1 3 1 | 7 4 1 3 | 46 58 | (-) 16580 | 0.004253 |
|
||
| 2 1 3 1 | 8 4 1 3 | 47 58 | (+) 16581 | -0.005150 |
|
||
| 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | -0.006694 |
|
||
| 2 1 3 1 | 10 4 1 3 | 49 58 | (-) 16583 | 0.004361 |
|
||
| 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | -0.018169 |
|
||
| 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | -0.011679 |
|
||
| 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | 0.008500 |
|
||
| 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | 0.018169 |
|
||
| 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | -0.008500 |
|
||
| 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | -0.008591 |
|
||
| 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | 0.011661 |
|
||
| 4 2 1 2 | 4 15 1 1 | 4 96 | (+) 19198 | 0.004115 |
|
||
| 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | -0.004280 |
|
||
| 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | -0.007773 |
|
||
| 4 2 1 2 | 7 15 1 1 | 7 96 | (+) 19201 | 0.004679 |
|
||
| 3 2 2 2 | 7 13 1 1 | 31 94 | (+) 19085 | 0.004504 |
|
||
| 3 2 2 2 | 7 13 1 1 | 31 94 | (-) 19085 | -0.004253 |
|
||
| 3 2 2 2 | 8 13 1 1 | 32 94 | (+) 19086 | 0.005150 |
|
||
| 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | 0.006694 |
|
||
| 3 2 2 2 | 10 13 1 1 | 34 94 | (-) 19088 | -0.004361 |
|
||
| 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.019732 |
|
||
| 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | 0.004979 |
|
||
| 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | -0.008373 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | 0.008546 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | -0.012563 |
|
||
| 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | -0.009268 |
|
||
| 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | 0.010142 |
|
||
| 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | -0.007372 |
|
||
| 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | 0.008572 |
|
||
| 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | -0.011679 |
|
||
| 3 6 5 1 | 1 1 2 2 | 100 17 | (-) 26158 | 0.005416 |
|
||
| 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | 0.009079 |
|
||
| 3 5 5 2 | 1 11 2 1 | 100 59 | (-) 30946 | 0.004595 |
|
||
| 7 2 1 5 | 1 1 2 2 | 17 100 | (-) 35537 | 0.005416 |
|
||
| 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | 0.009079 |
|
||
| 8 2 2 5 | 3 1 1 2 | 51 100 | (-) 35571 | 0.004595 |
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.008033 |
|
||
| 8 5 1 1 | 6 3 1 3 | 6 59 | (+) 41412 | -0.010362 |
|
||
| 8 5 1 1 | 6 3 1 3 | 6 59 | (-) 41412 | -0.007643 |
|
||
| 8 5 1 1 | 7 5 2 3 | 15 61 | (-) 41565 | -0.012588 |
|
||
| 8 5 1 1 | 8 5 2 3 | 16 61 | (-) 41566 | 0.004705 |
|
||
| 8 5 1 1 | 3 10 2 3 | 11 66 | (-) 41921 | -0.005418 |
|
||
| 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | -0.016972 |
|
||
| 7 5 2 1 | 8 5 1 3 | 32 61 | (-) 41582 | 0.006001 |
|
||
| 6 5 3 1 | 1 7 1 3 | 41 63 | (-) 41735 | 0.004331 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.005306 |
|
||
| 4 5 5 1 | 5 4 1 3 | 61 60 | (+) 41539 | -0.004502 |
|
||
| 4 5 5 1 | 5 4 1 3 | 61 60 | (-) 41539 | 0.004271 |
|
||
| 4 5 5 1 | 1 7 1 3 | 57 63 | (-) 41751 | 0.006029 |
|
||
| 8 6 1 2 | 7 15 2 1 | 15 99 | (-) 44301 | 0.012588 |
|
||
| 8 6 1 2 | 8 15 2 1 | 16 99 | (-) 44302 | -0.004705 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.008033 |
|
||
| 6 6 3 2 | 6 12 1 1 | 46 96 | (-) 44116 | 0.007643 |
|
||
| 6 6 3 2 | 5 14 1 1 | 45 98 | (+) 44259 | 0.004502 |
|
||
| 6 6 3 2 | 5 14 1 1 | 45 98 | (-) 44259 | -0.004271 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.005306 |
|
||
| 4 6 5 2 | 7 14 2 1 | 71 98 | (+) 44285 | -0.010362 |
|
||
| 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | 0.016972 |
|
||
| 4 6 5 2 | 8 14 2 1 | 72 98 | (-) 44286 | -0.006001 |
|
||
| 7 7 2 3 | 1 1 1 1 | 25 101 | (-) 44455 | -0.006029 |
|
||
| 6 7 3 3 | 1 1 1 1 | 41 101 | (-) 44471 | -0.004331 |
|
||
| 6 7 3 3 | 11 3 1 1 | 51 103 | (-) 44625 | 0.005418 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9940
|
||
|
||
|
||
Printed all single excitations greater than 0.198968
|
||
|
||
|
||
Printed all double excitations greater than 0.004057
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.1952 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3525 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5011 % / 1.1464 %
|
||
|
||
||T1||/||T2|| : 7.7265
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 3 | 17 | | 0.988687 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 5 2 | 1 1 2 1 | 97 46 | (+) 5137 | -0.034167 |
|
||
| 1 6 3 5 | 20 1 1 2 | 73 97 | (+) 10825 | -0.034167 |
|
||
| 8 1 1 5 | 5 10 3 2 | 21 153 | (-) 48195 | -0.045384 |
|
||
| 7 1 2 5 | 13 10 1 2 | 37 153 | (-) 48211 | -0.045384 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9919
|
||
|
||
|
||
Printed all single excitations greater than 0.198346
|
||
|
||
|
||
Printed all double excitations greater than 0.025671
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 59136
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.101
|
||
Start vector guessed from diagonal
|
||
... selected element no. 85
|
||
Start vector guessed from diagonal
|
||
... selected element no. 57
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3929116560 10.6916700313
|
||
2 0.5649069470 15.3718999767
|
||
3 0.5934854483 16.1495605559
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.082306301965033
|
||
@@ 5 2 -108.910311010977566
|
||
@@ 5 3 -108.881732509668197
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6917 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6900 %
|
||
|
||
Double Excitation Contribution : 2.3100 %
|
||
|
||
||T1||/||T2|| : 6.5030
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 85 | | 0.682137 |
|
||
| 7 3 | 1 1 | 101 | | -0.682137 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.032423 |
|
||
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | -0.032423 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9658
|
||
|
||
Printed all single excitations greater than 0.197676
|
||
|
||
Printed all double excitations greater than 0.030398
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3719 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9372 %
|
||
|
||
Double Excitation Contribution : 3.0628 %
|
||
|
||
||T1||/||T2|| : 5.6259
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 144 | | -0.323315 |
|
||
| 5 1 | 1 3 | 57 | | 0.215019 |
|
||
| 6 2 | 1 1 | 85 | | 0.620777 |
|
||
| 7 3 | 1 1 | 101 | | 0.620777 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | 0.015764 |
|
||
| 5 1 1 1 | 2 2 3 3 | 58 56 | 9408 | -0.009785 |
|
||
| 5 1 1 1 | 28 2 3 3 | 84 56 | 9434 | -0.014255 |
|
||
| 5 1 1 1 | 26 3 2 3 | 54 57 | 9574 | -0.010632 |
|
||
| 5 1 1 1 | 23 4 2 3 | 51 58 | 9741 | 0.009870 |
|
||
| 5 1 1 1 | 23 4 3 3 | 79 58 | 9769 | 0.008641 |
|
||
| 5 1 1 1 | 17 6 2 3 | 45 60 | 10075 | -0.007561 |
|
||
| 6 1 2 1 | 2 2 1 3 | 86 56 | 9436 | 0.007139 |
|
||
| 6 1 2 1 | 15 2 1 3 | 99 56 | 9449 | -0.014255 |
|
||
| 6 1 2 1 | 10 4 1 3 | 94 58 | 9784 | 0.008641 |
|
||
| 7 1 3 1 | 1 2 1 3 | 101 56 | 9451 | 0.007139 |
|
||
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | -0.012673 |
|
||
| 5 2 1 2 | 1 3 1 1 | 1 84 | 14111 | -0.029792 |
|
||
| 5 2 1 2 | 4 3 1 1 | 4 84 | 14114 | -0.013895 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | 14125 | -0.010037 |
|
||
| 5 2 1 2 | 16 3 1 1 | 16 84 | 14126 | -0.023682 |
|
||
| 5 2 1 2 | 19 3 1 1 | 19 84 | 14129 | -0.010882 |
|
||
| 5 2 1 2 | 4 3 3 1 | 60 84 | 14170 | 0.016310 |
|
||
| 5 2 1 2 | 12 4 1 1 | 12 85 | 14292 | -0.018187 |
|
||
| 5 2 1 2 | 14 4 1 1 | 14 85 | 14294 | 0.012673 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | 14335 | -0.018453 |
|
||
| 5 2 1 2 | 9 5 1 1 | 9 86 | 14459 | 0.007095 |
|
||
| 7 2 3 2 | 16 2 1 1 | 116 83 | 14056 | -0.009963 |
|
||
| 7 2 3 2 | 13 3 1 1 | 113 84 | 14223 | 0.010468 |
|
||
| 1 2 5 2 | 27 2 1 1 | 143 83 | 14083 | -0.020033 |
|
||
| 1 2 5 2 | 1 2 2 1 | 144 83 | 14084 | -0.017478 |
|
||
| 1 2 5 2 | 4 2 2 1 | 147 83 | 14087 | -0.008905 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | 14110 | -0.011976 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | 14250 | 0.023793 |
|
||
| 1 2 5 2 | 25 3 1 1 | 141 84 | 14251 | -0.007232 |
|
||
| 1 2 5 2 | 1 3 2 1 | 144 84 | 14254 | -0.007784 |
|
||
| 1 2 5 2 | 24 3 2 1 | 167 84 | 14277 | -0.022897 |
|
||
| 1 2 5 2 | 26 3 2 1 | 169 84 | 14279 | 0.015063 |
|
||
| 1 2 5 2 | 21 4 2 1 | 164 85 | 14444 | 0.009031 |
|
||
| 1 2 5 2 | 23 4 2 1 | 166 85 | 14446 | -0.007476 |
|
||
| 1 2 5 2 | 18 5 2 1 | 161 86 | 14611 | -0.007269 |
|
||
| 1 2 5 2 | 20 5 2 1 | 163 86 | 14613 | 0.008620 |
|
||
| 5 3 1 3 | 12 3 3 1 | 68 99 | 16728 | -0.009963 |
|
||
| 5 3 1 3 | 12 4 1 1 | 12 100 | 16842 | 0.016310 |
|
||
| 5 3 1 3 | 9 4 3 1 | 65 100 | 16895 | 0.010468 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | 17007 | -0.018453 |
|
||
| 6 3 2 3 | 11 3 1 1 | 95 99 | 16755 | -0.020033 |
|
||
| 6 3 2 3 | 12 3 1 1 | 96 99 | 16756 | -0.017478 |
|
||
| 6 3 2 3 | 15 3 1 1 | 99 99 | 16759 | -0.008905 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | 16922 | 0.023793 |
|
||
| 6 3 2 3 | 9 4 1 1 | 93 100 | 16923 | -0.007232 |
|
||
| 6 3 2 3 | 12 4 1 1 | 96 100 | 16926 | -0.007784 |
|
||
| 7 3 3 3 | 16 5 1 1 | 116 101 | 17116 | 0.007095 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | 16782 | -0.010037 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | 16783 | -0.023682 |
|
||
| 1 3 5 3 | 10 3 1 1 | 126 99 | 16786 | -0.010882 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | 16797 | -0.011976 |
|
||
| 1 3 5 3 | 22 3 1 1 | 138 99 | 16798 | -0.029792 |
|
||
| 1 3 5 3 | 25 3 1 1 | 141 99 | 16801 | -0.013895 |
|
||
| 1 3 5 3 | 3 4 1 1 | 119 100 | 16949 | -0.018187 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | 16951 | 0.012673 |
|
||
| 1 3 5 3 | 18 4 1 1 | 134 100 | 16964 | -0.022897 |
|
||
| 1 3 5 3 | 20 4 1 1 | 136 100 | 16966 | 0.015063 |
|
||
| 1 3 5 3 | 15 5 1 1 | 131 101 | 17131 | 0.009031 |
|
||
| 1 3 5 3 | 17 5 1 1 | 133 101 | 17133 | -0.007476 |
|
||
| 1 3 5 3 | 12 6 1 1 | 128 102 | 17298 | -0.007269 |
|
||
| 1 3 5 3 | 14 6 1 1 | 130 102 | 17300 | 0.008620 |
|
||
| 5 5 1 5 | 8 3 1 2 | 8 142 | 23978 | 0.015149 |
|
||
| 5 5 1 5 | 9 3 1 2 | 9 142 | 23979 | -0.007665 |
|
||
| 5 5 1 5 | 10 3 1 2 | 10 142 | 23980 | -0.010602 |
|
||
| 5 5 1 5 | 23 3 2 2 | 51 142 | 24021 | 0.015601 |
|
||
| 5 5 1 5 | 24 3 2 2 | 52 142 | 24022 | -0.008922 |
|
||
| 7 5 3 5 | 9 2 1 2 | 109 141 | 23909 | -0.008037 |
|
||
| 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | -0.024548 |
|
||
| 1 5 5 5 | 20 2 2 2 | 163 141 | 23963 | 0.015149 |
|
||
| 1 5 5 5 | 21 2 2 2 | 164 141 | 23964 | -0.007665 |
|
||
| 1 5 5 5 | 22 2 2 2 | 165 141 | 23965 | -0.010602 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | 30217 | 0.008424 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | 30230 | 0.008511 |
|
||
| 6 2 1 1 | 9 2 3 2 | 41 17 | 30255 | 0.008511 |
|
||
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.030684 |
|
||
| 6 2 1 1 | 2 3 3 3 | 34 33 | 32072 | -0.008662 |
|
||
| 6 2 1 1 | 15 4 2 3 | 31 34 | 32183 | -0.009975 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.029970 |
|
||
| 5 2 2 1 | 18 2 1 2 | 66 17 | 30280 | -0.010389 |
|
||
| 2 2 5 1 | 15 1 2 2 | 114 16 | 30214 | 0.007127 |
|
||
| 2 2 5 1 | 12 2 1 3 | 96 32 | 32020 | -0.007231 |
|
||
| 5 1 2 2 | 16 3 1 1 | 64 48 | 33812 | 0.007543 |
|
||
| 5 1 2 2 | 14 5 1 1 | 62 50 | 34038 | -0.007376 |
|
||
| 5 1 2 2 | 12 6 1 1 | 60 51 | 34150 | -0.011400 |
|
||
| 2 1 5 2 | 3 5 1 1 | 87 50 | 34063 | -0.007376 |
|
||
| 6 4 1 3 | 3 4 3 1 | 35 76 | 36975 | -0.011400 |
|
||
| 6 6 1 5 | 13 3 1 2 | 13 99 | 39575 | -0.011517 |
|
||
| 6 6 1 5 | 11 4 1 2 | 11 100 | 39687 | 0.007696 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 17 | 42985 | 0.008424 |
|
||
| 7 3 1 1 | 14 2 1 2 | 14 17 | 42996 | 0.008511 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | 43006 | -0.008511 |
|
||
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | 0.030684 |
|
||
| 7 3 1 1 | 2 3 3 3 | 34 33 | 44840 | -0.008662 |
|
||
| 7 3 1 1 | 15 4 2 3 | 31 34 | 44951 | -0.009975 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.029970 |
|
||
| 5 3 3 1 | 10 2 1 2 | 66 17 | 43048 | -0.010389 |
|
||
| 3 3 5 1 | 15 1 2 2 | 114 16 | 42982 | 0.007127 |
|
||
| 3 3 5 1 | 5 2 2 3 | 104 32 | 44796 | -0.007231 |
|
||
| 5 4 3 2 | 8 3 1 1 | 64 48 | 46580 | -0.011400 |
|
||
| 7 1 1 3 | 12 5 3 1 | 44 58 | 47700 | -0.007376 |
|
||
| 8 1 2 3 | 8 3 1 1 | 56 56 | 47484 | 0.007543 |
|
||
| 8 1 2 3 | 6 5 1 1 | 54 58 | 47710 | 0.007376 |
|
||
| 8 1 2 3 | 4 6 1 1 | 52 59 | 47822 | -0.011400 |
|
||
| 7 7 1 5 | 13 3 1 2 | 13 99 | 52343 | -0.011517 |
|
||
| 7 7 1 5 | 11 4 1 2 | 11 100 | 52455 | 0.007696 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9708
|
||
|
||
Printed all single excitations greater than 0.196913
|
||
|
||
Printed all double excitations greater than 0.007000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.1496 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1984 %
|
||
|
||
Double Excitation Contribution : 5.8016 %
|
||
|
||
||T1||/||T2|| : 4.0295
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 57 | | 0.922550 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | 0.054524 |
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.099572 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.099572 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9348
|
||
|
||
Printed all single excitations greater than 0.194112
|
||
|
||
Printed all double excitations greater than 0.048173
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 118102
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.101
|
||
Start vector guessed from diagonal
|
||
... selected element no. 85
|
||
Start vector guessed from diagonal
|
||
... selected element no. 57
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2946223493 8.0170819442
|
||
2 0.3353839581 9.1262617405
|
||
3 0.5738712258 15.6158304115
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.180595608620024
|
||
@@ 5 2 -109.139833999886093
|
||
@@ 5 3 -108.901346732167951
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.0171 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4904 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1619 % / 0.3477 %
|
||
|
||
||T1||/||T2|| : 13.9726
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 85 | | 0.674220 |
|
||
| 7 3 | 1 1 | 101 | | 0.674220 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 23 4 3 3 | 79 58 | (-) 9769 | 0.003437 |
|
||
| 5 1 1 1 | 16 6 3 3 | 72 60 | (-) 10102 | 0.002901 |
|
||
| 5 1 1 1 | 18 6 3 3 | 74 60 | (-) 10104 | -0.003436 |
|
||
| 6 1 2 1 | 10 4 1 3 | 94 58 | (-) 9784 | 0.003437 |
|
||
| 6 1 2 1 | 3 6 1 3 | 87 60 | (-) 10117 | 0.002901 |
|
||
| 6 1 2 1 | 5 6 1 3 | 89 60 | (-) 10119 | -0.003436 |
|
||
| 5 2 1 2 | 1 3 1 1 | 1 84 | (-) 14111 | -0.003515 |
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.007155 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.008768 |
|
||
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | -0.003839 |
|
||
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.006512 |
|
||
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | -0.002967 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003720 |
|
||
| 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | -0.003100 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.010698 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.004627 |
|
||
| 1 2 5 2 | 25 3 2 1 | 168 84 | (-) 14278 | 0.002894 |
|
||
| 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | 0.003100 |
|
||
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.002967 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.003720 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.004627 |
|
||
| 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | 0.003671 |
|
||
| 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | 0.003132 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.008768 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.008967 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | -0.003839 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.004072 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.006512 |
|
||
| 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | -0.005655 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.010698 |
|
||
| 1 3 5 3 | 22 3 1 1 | 138 99 | (-) 16798 | -0.003515 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.007155 |
|
||
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | -0.006468 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | 0.005562 |
|
||
| 1 3 5 3 | 19 4 1 1 | 135 100 | (-) 16965 | 0.002894 |
|
||
| 1 3 5 3 | 2 5 1 1 | 118 101 | (+) 17118 | -0.003297 |
|
||
| 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | 0.003150 |
|
||
| 5 5 1 5 | 10 3 1 2 | 10 142 | (-) 23980 | -0.002992 |
|
||
| 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | 0.003150 |
|
||
| 1 5 5 5 | 22 2 2 2 | 165 141 | (-) 23965 | -0.002992 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.003645 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.007608 |
|
||
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.004230 |
|
||
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.003699 |
|
||
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.007608 |
|
||
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | -0.004230 |
|
||
| 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.003699 |
|
||
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.005172 |
|
||
| 6 2 1 1 | 11 3 1 3 | 11 33 | (-) 32049 | -0.003182 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004118 |
|
||
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.003015 |
|
||
| 2 2 5 1 | 14 1 1 2 | 98 16 | (-) 30198 | 0.002974 |
|
||
| 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003193 |
|
||
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.003331 |
|
||
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.005172 |
|
||
| 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | 0.003182 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.004219 |
|
||
| 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | -0.004455 |
|
||
| 5 1 2 2 | 1 5 1 1 | 49 50 | (+) 34025 | -0.003169 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | -0.004330 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.007438 |
|
||
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | -0.002942 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.007505 |
|
||
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.005440 |
|
||
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006322 |
|
||
| 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | -0.003730 |
|
||
| 6 4 1 3 | 14 5 1 1 | 14 77 | (+) 37068 | 0.003180 |
|
||
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.007505 |
|
||
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | 0.005440 |
|
||
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.003148 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.003645 |
|
||
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.007608 |
|
||
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | -0.004230 |
|
||
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.003699 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.007608 |
|
||
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.004230 |
|
||
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.003699 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.004118 |
|
||
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.003015 |
|
||
| 3 3 5 1 | 14 1 1 2 | 98 16 | (-) 42966 | 0.002974 |
|
||
| 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | 0.003193 |
|
||
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.003331 |
|
||
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.005172 |
|
||
| 3 3 5 1 | 14 2 1 3 | 98 32 | (-) 44790 | -0.003182 |
|
||
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.005172 |
|
||
| 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | -0.003182 |
|
||
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.007505 |
|
||
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | 0.005440 |
|
||
| 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | -0.004455 |
|
||
| 7 1 1 3 | 1 5 3 1 | 33 58 | (+) 47689 | -0.003169 |
|
||
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006322 |
|
||
| 7 1 1 3 | 2 10 3 1 | 34 63 | (+) 48260 | 0.003730 |
|
||
| 7 1 1 3 | 4 10 3 1 | 36 63 | (+) 48262 | 0.003180 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.004219 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.004330 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.007438 |
|
||
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | -0.002942 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.007505 |
|
||
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.005440 |
|
||
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.003148 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.003100 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.003100 |
|
||
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.008967 |
|
||
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | 0.004072 |
|
||
| 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | 0.005655 |
|
||
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | 0.006468 |
|
||
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | -0.005562 |
|
||
| 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | -0.003671 |
|
||
| 8 2 1 3 | 7 3 2 1 | 15 42 | (+) 56893 | 0.003297 |
|
||
| 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | -0.003132 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9549
|
||
|
||
|
||
Printed all single excitations greater than 0.199490
|
||
|
||
|
||
Printed all double excitations greater than 0.002855
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.1263 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4601 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1313 % / 0.4086 %
|
||
|
||
||T1||/||T2|| : 13.5726
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 85 | | -0.679756 |
|
||
| 7 3 | 1 1 | 101 | | 0.679756 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 23 4 3 3 | 79 58 | (-) 9769 | -0.003707 |
|
||
| 5 1 1 1 | 18 6 3 3 | 74 60 | (-) 10104 | 0.003378 |
|
||
| 6 1 2 1 | 10 4 1 3 | 94 58 | (-) 9784 | 0.003707 |
|
||
| 6 1 2 1 | 5 6 1 3 | 89 60 | (-) 10119 | -0.003378 |
|
||
| 5 2 1 2 | 1 3 1 1 | 1 84 | (-) 14111 | 0.003654 |
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.007308 |
|
||
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | -0.010775 |
|
||
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.004419 |
|
||
| 5 2 1 2 | 19 3 1 1 | 19 84 | (-) 14129 | -0.006599 |
|
||
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | 0.003808 |
|
||
| 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | -0.007719 |
|
||
| 5 2 1 2 | 13 4 1 1 | 13 85 | (-) 14293 | 0.003043 |
|
||
| 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | 0.006423 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.003501 |
|
||
| 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | 0.004283 |
|
||
| 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | -0.003817 |
|
||
| 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | -0.003335 |
|
||
| 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | 0.003854 |
|
||
| 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | 0.003188 |
|
||
| 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | -0.003245 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.011023 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | -0.003003 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.004240 |
|
||
| 1 2 5 2 | 25 3 2 1 | 168 84 | (-) 14278 | -0.003093 |
|
||
| 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | 0.003188 |
|
||
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.003808 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.003501 |
|
||
| 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | 0.003245 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | 0.003003 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.004240 |
|
||
| 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | -0.004283 |
|
||
| 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | 0.003335 |
|
||
| 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | -0.003854 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.007982 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.005101 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | 0.010775 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.006774 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.004419 |
|
||
| 1 3 5 3 | 10 3 1 1 | 126 99 | (-) 16786 | 0.006599 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.011023 |
|
||
| 1 3 5 3 | 22 3 1 1 | 138 99 | (-) 16798 | -0.003654 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.007308 |
|
||
| 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | 0.007719 |
|
||
| 1 3 5 3 | 4 4 1 1 | 120 100 | (+) 16950 | -0.003330 |
|
||
| 1 3 5 3 | 4 4 1 1 | 120 100 | (-) 16950 | -0.003043 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | -0.006423 |
|
||
| 1 3 5 3 | 19 4 1 1 | 135 100 | (-) 16965 | 0.003093 |
|
||
| 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | 0.003817 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | 0.003704 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.007584 |
|
||
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | 0.004324 |
|
||
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.003692 |
|
||
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | 0.003850 |
|
||
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | 0.003050 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | 0.004281 |
|
||
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.003181 |
|
||
| 2 2 5 1 | 14 1 1 2 | 98 16 | (-) 30198 | -0.003033 |
|
||
| 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | -0.003266 |
|
||
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.003366 |
|
||
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.004878 |
|
||
| 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | -0.003126 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | 0.004873 |
|
||
| 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | 0.004647 |
|
||
| 5 1 2 2 | 1 5 1 1 | 49 50 | (+) 34025 | 0.003181 |
|
||
| 2 1 5 2 | 3 5 1 1 | 87 50 | (-) 34063 | -0.004393 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | 0.004501 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.008080 |
|
||
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | 0.003166 |
|
||
| 2 1 5 2 | 1 6 1 1 | 85 51 | (-) 34175 | -0.003024 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | -0.007193 |
|
||
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | -0.005318 |
|
||
| 6 4 1 3 | 10 4 1 1 | 10 76 | (-) 36950 | 0.003105 |
|
||
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.003130 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.003704 |
|
||
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.003850 |
|
||
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | -0.003050 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.007584 |
|
||
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.004324 |
|
||
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.003692 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.004281 |
|
||
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.003181 |
|
||
| 3 3 5 1 | 14 1 1 2 | 98 16 | (-) 42966 | 0.003033 |
|
||
| 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | 0.003266 |
|
||
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.003366 |
|
||
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.004878 |
|
||
| 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | -0.003126 |
|
||
| 5 4 3 2 | 18 3 1 1 | 74 48 | (-) 46590 | 0.003105 |
|
||
| 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | -0.004647 |
|
||
| 7 1 1 3 | 1 5 3 1 | 33 58 | (+) 47689 | -0.003181 |
|
||
| 7 1 1 3 | 12 5 3 1 | 44 58 | (-) 47700 | 0.004393 |
|
||
| 7 1 1 3 | 10 6 3 1 | 42 59 | (-) 47812 | -0.003024 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.004873 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.004501 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.008080 |
|
||
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | -0.003166 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.007193 |
|
||
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.005318 |
|
||
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.003130 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.004088 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | -0.003712 |
|
||
| 4 4 5 1 | 3 8 2 3 | 67 24 | (-) 55649 | -0.003986 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | -0.003728 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | -0.003844 |
|
||
| 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | -0.002981 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | 0.004088 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | 0.003712 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.007982 |
|
||
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.005101 |
|
||
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | 0.006774 |
|
||
| 8 2 1 3 | 4 1 3 1 | 20 40 | (-) 56754 | 0.003986 |
|
||
| 8 2 1 3 | 8 2 2 1 | 16 41 | (+) 56822 | -0.003330 |
|
||
| 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | 0.003728 |
|
||
| 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | 0.003844 |
|
||
| 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | 0.002981 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9628
|
||
|
||
|
||
Printed all single excitations greater than 0.199459
|
||
|
||
|
||
Printed all double excitations greater than 0.002939
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6158 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2585 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5870 % / 1.1546 %
|
||
|
||
||T1||/||T2|| : 7.5114
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 57 | | 0.964370 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.046840 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.046840 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | -0.033266 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | -0.033266 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9678
|
||
|
||
|
||
Printed all single excitations greater than 0.198251
|
||
|
||
|
||
Printed all double excitations greater than 0.026393
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54236
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 33
|
||
Start vector guessed from diagonal
|
||
... selected element no. 49
|
||
Start vector guessed from diagonal
|
||
... selected element no.100
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3422053560 9.3118814206
|
||
2 0.6703240945 18.2404464818
|
||
3 0.7548304436 20.5399812141
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.133012601946376
|
||
@@ 6 2 -108.804893863398576
|
||
@@ 6 3 -108.720387514341127
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3119 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1772 %
|
||
|
||
Double Excitation Contribution : 4.8228 %
|
||
|
||
||T1||/||T2|| : 4.4424
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 33 | | 0.951028 |
|
||
| 6 1 | 2 3 | 34 | | -0.199669 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 17 9 1 3 | 133 39 | 6593 | -0.047099 |
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.088555 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.110161 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9831
|
||
|
||
Printed all single excitations greater than 0.195118
|
||
|
||
Printed all double excitations greater than 0.043922
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2404 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4216 %
|
||
|
||
Double Excitation Contribution : 3.5784 %
|
||
|
||
||T1||/||T2|| : 5.1909
|
||
|
||
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 | 49 | | 0.972247 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 2 | 4 11 1 1 | 104 56 | 9454 | 0.042629 |
|
||
| 6 1 1 1 | 4 18 1 3 | 4 72 | 27138 | -0.060540 |
|
||
| 6 1 1 1 | 3 18 2 3 | 19 72 | 27153 | -0.053799 |
|
||
| 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | -0.052537 |
|
||
| 2 1 5 1 | 8 17 1 3 | 92 71 | 27112 | -0.046904 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9791
|
||
|
||
Printed all single excitations greater than 0.196389
|
||
|
||
Printed all double excitations greater than 0.037833
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.5400 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2225 %
|
||
|
||
Double Excitation Contribution : 6.7775 %
|
||
|
||
||T1||/||T2|| : 3.7087
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 100 | | 0.950386 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 11 22 1 1 | 11 67 | 11231 | 0.114561 |
|
||
| 6 1 2 2 | 5 11 1 1 | 89 56 | 9439 | 0.113617 |
|
||
| 5 6 1 5 | 11 15 3 1 | 67 95 | 16047 | 0.053215 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9655
|
||
|
||
Printed all single excitations greater than 0.193104
|
||
|
||
Printed all double excitations greater than 0.052067
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108358
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 33
|
||
Start vector guessed from diagonal
|
||
... selected element no. 49
|
||
Start vector guessed from diagonal
|
||
... selected element no.100
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2967944647 8.0761882091
|
||
2 0.6595351470 17.9468642843
|
||
3 0.7466895903 20.3184573259
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.178423493286317
|
||
@@ 6 2 -108.815682810963452
|
||
@@ 6 3 -108.728528367687105
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.0762 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7823 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3602 % / 0.8576 %
|
||
|
||
||T1||/||T2|| : 9.0067
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 33 | | 0.964704 |
|
||
| 6 1 | 2 3 | 34 | | -0.226049 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.042885 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.031870 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.031737 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9928
|
||
|
||
|
||
Printed all single excitations greater than 0.198779
|
||
|
||
|
||
Printed all double excitations greater than 0.022070
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9469 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8526 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3449 % / 0.8025 %
|
||
|
||
||T1||/||T2|| : 9.2818
|
||
|
||
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 | 49 | | 0.967236 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 1 | 4 18 1 3 | 4 72 | (-) 27138 | 0.029291 |
|
||
| 6 1 1 1 | 3 18 2 3 | 19 72 | (-) 27153 | 0.026247 |
|
||
| 2 1 5 1 | 8 17 1 3 | 92 71 | (-) 27112 | 0.022910 |
|
||
| 5 3 3 2 | 13 11 1 1 | 69 35 | (+) 42023 | 0.024713 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9686
|
||
|
||
|
||
Printed all single excitations greater than 0.198849
|
||
|
||
|
||
Printed all double excitations greater than 0.021424
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3185 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1969 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4958 % / 1.3073 %
|
||
|
||
||T1||/||T2|| : 7.3797
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 100 | | 0.871148 |
|
||
| 6 1 | 2 3 | 34 | | 0.423382 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 11 22 1 1 | 11 67 | (+) 11231 | 0.032414 |
|
||
| 5 1 1 2 | 11 22 1 1 | 11 67 | (-) 11231 | 0.045773 |
|
||
| 6 1 2 2 | 5 11 1 1 | 89 56 | (+) 9439 | 0.039100 |
|
||
| 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | 0.043846 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9720
|
||
|
||
|
||
Printed all single excitations greater than 0.198189
|
||
|
||
|
||
Printed all double excitations greater than 0.026856
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54236
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 33
|
||
Start vector guessed from diagonal
|
||
... selected element no. 57
|
||
Start vector guessed from diagonal
|
||
... selected element no.100
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3422053560 9.3118814206
|
||
2 0.6703240945 18.2404464818
|
||
3 0.7548304436 20.5399812141
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.133012601946362
|
||
@@ 7 2 -108.804893863398590
|
||
@@ 7 3 -108.720387514341240
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3119 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1772 %
|
||
|
||
Double Excitation Contribution : 4.8228 %
|
||
|
||
||T1||/||T2|| : 4.4424
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 33 | | 0.951028 |
|
||
| 7 1 | 2 3 | 34 | | -0.199669 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 17 9 1 3 | 133 39 | 6593 | -0.047099 |
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.110161 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.088555 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9831
|
||
|
||
Printed all single excitations greater than 0.195118
|
||
|
||
Printed all double excitations greater than 0.043922
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2404 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4216 %
|
||
|
||
Double Excitation Contribution : 3.5784 %
|
||
|
||
||T1||/||T2|| : 5.1909
|
||
|
||
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 | 57 | | 0.972247 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 14 2 1 | 34 67 | 11254 | 0.042629 |
|
||
| 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | -0.052537 |
|
||
| 5 2 3 2 | 4 2 1 1 | 60 83 | 36428 | -0.046904 |
|
||
| 3 2 5 2 | 2 2 1 1 | 86 83 | 36454 | -0.053799 |
|
||
| 3 2 5 2 | 2 2 2 1 | 101 83 | 36469 | -0.060540 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9791
|
||
|
||
Printed all single excitations greater than 0.196389
|
||
|
||
Printed all double excitations greater than 0.037833
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.5400 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2225 %
|
||
|
||
Double Excitation Contribution : 6.7775 %
|
||
|
||
||T1||/||T2|| : 3.7087
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 100 | | 0.950386 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 11 14 1 1 | 11 67 | 11231 | 0.113617 |
|
||
| 6 1 2 3 | 5 3 1 1 | 89 56 | 9439 | 0.114561 |
|
||
| 5 7 1 5 | 11 15 3 1 | 67 95 | 16047 | 0.053215 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9655
|
||
|
||
Printed all single excitations greater than 0.193104
|
||
|
||
Printed all double excitations greater than 0.052067
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108358
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 33
|
||
Start vector guessed from diagonal
|
||
... selected element no. 57
|
||
Start vector guessed from diagonal
|
||
... selected element no.100
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2967944647 8.0761882091
|
||
2 0.6595351470 17.9468642843
|
||
3 0.7466895903 20.3184573259
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.178423493286317
|
||
@@ 7 2 -108.815682810963452
|
||
@@ 7 3 -108.728528367687233
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.0762 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7823 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3602 % / 0.8576 %
|
||
|
||
||T1||/||T2|| : 9.0067
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 33 | | 0.964704 |
|
||
| 7 1 | 2 3 | 34 | | -0.226049 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.031870 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.031737 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.042885 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9928
|
||
|
||
|
||
Printed all single excitations greater than 0.198779
|
||
|
||
|
||
Printed all double excitations greater than 0.022070
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9469 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8526 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3449 % / 0.8025 %
|
||
|
||
||T1||/||T2|| : 9.2818
|
||
|
||
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 | 57 | | 0.967236 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 3 2 | 4 2 1 1 | 60 83 | (-) 36428 | 0.022910 |
|
||
| 3 2 5 2 | 2 2 1 1 | 86 83 | (+) 36454 | -0.024713 |
|
||
| 3 2 5 2 | 2 2 1 1 | 86 83 | (-) 36454 | 0.026247 |
|
||
| 3 2 5 2 | 2 2 2 1 | 101 83 | (-) 36469 | 0.029291 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9686
|
||
|
||
|
||
Printed all single excitations greater than 0.198849
|
||
|
||
|
||
Printed all double excitations greater than 0.021424
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3185 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1969 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4958 % / 1.3073 %
|
||
|
||
||T1||/||T2|| : 7.3797
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 100 | | 0.871148 |
|
||
| 7 1 | 2 3 | 34 | | 0.423382 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 11 14 1 1 | 11 67 | (+) 11231 | 0.039100 |
|
||
| 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | 0.043846 |
|
||
| 6 1 2 3 | 5 3 1 1 | 89 56 | (+) 9439 | 0.032414 |
|
||
| 6 1 2 3 | 5 3 1 1 | 89 56 | (-) 9439 | 0.045773 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9720
|
||
|
||
|
||
Printed all single excitations greater than 0.198189
|
||
|
||
|
||
Printed all double excitations greater than 0.026856
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 49532
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 25
|
||
Start vector guessed from diagonal
|
||
... selected element no. 41
|
||
Start vector guessed from diagonal
|
||
... selected element no. 42
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3724898270 10.1359637962
|
||
2 0.3929116495 10.6916698548
|
||
3 0.8413506076 22.8943146386
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.102728130959875
|
||
@@ 8 2 -109.082306308452530
|
||
@@ 8 3 -108.633867350341120
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1360 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0384 %
|
||
|
||
Double Excitation Contribution : 1.9616 %
|
||
|
||
||T1||/||T2|| : 7.0695
|
||
|
||
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 | 41 | | 0.679920 |
|
||
| 7 2 | 1 1 | 25 | | -0.679920 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 6 1 1 1 | 6 25 | 4086 | -0.007641 |
|
||
| 5 3 1 2 | 21 1 1 1 | 21 25 | 4101 | 0.007641 |
|
||
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | 0.008846 |
|
||
| 5 3 1 2 | 26 12 1 1 | 26 36 | 5976 | -0.005908 |
|
||
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.007856 |
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | -0.007628 |
|
||
| 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | 0.007208 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.007877 |
|
||
| 5 3 1 2 | 16 12 2 1 | 44 36 | 5994 | 0.005718 |
|
||
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.007543 |
|
||
| 1 3 5 2 | 2 1 2 1 | 145 25 | 4225 | -0.005620 |
|
||
| 1 3 5 2 | 4 1 2 1 | 147 25 | 4227 | 0.006723 |
|
||
| 1 3 5 2 | 17 1 2 1 | 160 25 | 4240 | 0.005620 |
|
||
| 1 3 5 2 | 19 1 2 1 | 162 25 | 4242 | -0.006723 |
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | -0.013886 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | 0.014180 |
|
||
| 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | 0.011559 |
|
||
| 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | 0.008064 |
|
||
| 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | 0.008539 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.009539 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | -0.018798 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | -0.012045 |
|
||
| 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | 0.008064 |
|
||
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | -0.010090 |
|
||
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | 0.007850 |
|
||
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | 0.006010 |
|
||
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.007543 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | -0.009539 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | 0.018798 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | 0.012044 |
|
||
| 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | -0.008064 |
|
||
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | 0.010090 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.013886 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | -0.014180 |
|
||
| 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | -0.011560 |
|
||
| 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | -0.008064 |
|
||
| 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | -0.008539 |
|
||
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | -0.007850 |
|
||
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | -0.006010 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | 0.007628 |
|
||
| 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | -0.007208 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | -0.007877 |
|
||
| 1 2 5 3 | 13 3 1 1 | 129 42 | 7099 | -0.005718 |
|
||
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | -0.008846 |
|
||
| 1 2 5 3 | 25 3 1 1 | 141 42 | 7111 | 0.005908 |
|
||
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.007857 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | 0.007614 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.016119 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | 0.008847 |
|
||
| 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | 0.007630 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.016119 |
|
||
| 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | -0.008847 |
|
||
| 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | 0.007630 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.008944 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | -0.006739 |
|
||
| 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | 0.005868 |
|
||
| 2 3 5 1 | 14 1 1 2 | 98 16 | 13708 | -0.006204 |
|
||
| 2 3 5 1 | 3 1 2 2 | 102 16 | 13712 | -0.006675 |
|
||
| 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | 0.006993 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | 0.010938 |
|
||
| 2 3 5 1 | 14 2 1 3 | 98 32 | 15532 | 0.006496 |
|
||
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | -0.010938 |
|
||
| 2 3 5 1 | 13 2 2 3 | 112 32 | 15546 | 0.006496 |
|
||
| 5 4 2 2 | 12 5 1 1 | 60 50 | 17546 | 0.008786 |
|
||
| 5 4 2 2 | 13 5 1 1 | 61 50 | 17547 | 0.005623 |
|
||
| 5 4 2 2 | 22 5 1 1 | 70 50 | 17556 | -0.008786 |
|
||
| 5 4 2 2 | 26 5 1 1 | 74 50 | 17560 | -0.005623 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.015706 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | -0.015706 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | -0.011034 |
|
||
| 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | -0.011034 |
|
||
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | -0.006482 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | -0.007614 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.016119 |
|
||
| 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | -0.008847 |
|
||
| 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | 0.007630 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.016119 |
|
||
| 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | -0.008847 |
|
||
| 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | -0.007630 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | -0.010938 |
|
||
| 7 2 1 1 | 11 3 1 3 | 11 33 | 28327 | -0.006496 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | -0.008945 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | 0.006739 |
|
||
| 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | -0.005868 |
|
||
| 3 2 5 1 | 14 1 1 2 | 98 16 | 26476 | 0.006204 |
|
||
| 3 2 5 1 | 3 1 2 2 | 102 16 | 26480 | 0.006675 |
|
||
| 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | -0.006993 |
|
||
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | -0.010938 |
|
||
| 3 2 5 1 | 5 2 2 3 | 104 32 | 28306 | 0.006496 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | 0.015706 |
|
||
| 7 1 1 2 | 14 13 3 1 | 46 58 | 31212 | -0.008786 |
|
||
| 8 1 2 2 | 2 13 1 1 | 50 58 | 31216 | -0.005623 |
|
||
| 5 1 3 2 | 15 13 1 1 | 71 58 | 31237 | -0.008786 |
|
||
| 5 1 3 2 | 16 13 1 1 | 72 58 | 31238 | -0.005623 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | 0.011034 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.015706 |
|
||
| 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | -0.011034 |
|
||
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | 0.006482 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.007543 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.006588 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | 0.006357 |
|
||
| 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | -0.008064 |
|
||
| 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | 0.009160 |
|
||
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | -0.006655 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | 0.010378 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | 0.006945 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | -0.006634 |
|
||
| 7 1 2 1 | 8 8 1 3 | 32 62 | 41860 | -0.005658 |
|
||
| 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | -0.007869 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.007850 |
|
||
| 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | -0.006010 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | -0.008949 |
|
||
| 6 1 3 1 | 7 8 1 3 | 47 62 | 41875 | -0.005853 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | 0.010935 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | 0.010975 |
|
||
| 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | 0.008064 |
|
||
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.006484 |
|
||
| 4 1 5 1 | 2 5 1 3 | 58 59 | 41670 | 0.006197 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.007492 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.007543 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | -0.010935 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | -0.010975 |
|
||
| 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | -0.008064 |
|
||
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.006484 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | -0.006945 |
|
||
| 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | 0.007869 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.007850 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | -0.006588 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | -0.006357 |
|
||
| 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | 0.008064 |
|
||
| 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | -0.006010 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | 0.008949 |
|
||
| 4 2 5 2 | 2 15 2 1 | 66 96 | 44342 | -0.006197 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | -0.010378 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | 0.006634 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.007492 |
|
||
| 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | -0.009159 |
|
||
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | 0.006655 |
|
||
| 7 3 2 3 | 16 3 1 1 | 40 99 | 44532 | 0.005853 |
|
||
| 6 3 3 3 | 15 3 1 1 | 55 99 | 44547 | 0.005658 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9676
|
||
|
||
Printed all single excitations greater than 0.198029
|
||
|
||
Printed all double excitations greater than 0.005602
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6917 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6900 %
|
||
|
||
Double Excitation Contribution : 2.3100 %
|
||
|
||
||T1||/||T2|| : 6.5030
|
||
|
||
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 | 41 | | 0.682137 |
|
||
| 7 2 | 1 1 | 25 | | 0.682137 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.032423 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.032423 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9658
|
||
|
||
Printed all single excitations greater than 0.197676
|
||
|
||
Printed all double excitations greater than 0.030398
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.8943 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0508 %
|
||
|
||
Double Excitation Contribution : 3.9492 %
|
||
|
||
||T1||/||T2|| : 4.9317
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 2 1 | 42 | | 0.674200 |
|
||
| 7 2 | 2 1 | 26 | | 0.674088 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.042490 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | -0.042485 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9553
|
||
|
||
Printed all single excitations greater than 0.196011
|
||
|
||
Printed all double excitations greater than 0.039745
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 98992
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 25
|
||
Start vector guessed from diagonal
|
||
... selected element no. 41
|
||
Start vector guessed from diagonal
|
||
... selected element no. 42
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3353836065 9.1262521755
|
||
2 0.3715671162 10.1108555600
|
||
3 0.8336425990 22.6845690539
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.139834351390064
|
||
@@ 8 2 -109.103650841693110
|
||
@@ 8 3 -108.641575358987041
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.1263 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4601 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1313 % / 0.4086 %
|
||
|
||
||T1||/||T2|| : 13.5726
|
||
|
||
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 | 41 | | 0.679761 |
|
||
| 7 2 | 1 1 | 25 | | 0.679752 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 6 1 1 1 | 6 25 | (-) 4086 | 0.003706 |
|
||
| 5 3 1 2 | 21 1 1 1 | 21 25 | (-) 4101 | 0.003707 |
|
||
| 5 3 1 2 | 25 12 1 1 | 25 36 | (-) 5975 | -0.003150 |
|
||
| 5 3 1 2 | 27 12 1 1 | 27 36 | (-) 5977 | 0.003235 |
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | -0.004253 |
|
||
| 5 3 1 2 | 13 12 2 1 | 41 36 | (-) 5991 | 0.003251 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | 0.004023 |
|
||
| 7 3 3 2 | 9 11 1 1 | 109 35 | (+) 5889 | -0.003188 |
|
||
| 1 3 5 2 | 4 1 2 1 | 147 25 | (-) 4227 | -0.003378 |
|
||
| 1 3 5 2 | 19 1 2 1 | 162 25 | (-) 4242 | -0.003378 |
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.005791 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | -0.006586 |
|
||
| 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | -0.005440 |
|
||
| 1 3 5 2 | 13 11 1 1 | 129 35 | (-) 5909 | -0.003797 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.007000 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | -0.007842 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | -0.006288 |
|
||
| 1 3 5 2 | 1 11 2 1 | 144 35 | (-) 5924 | -0.004647 |
|
||
| 5 2 1 3 | 11 3 2 1 | 39 42 | (+) 7009 | -0.003188 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.007981 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.006999 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | -0.005101 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | -0.007841 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | -0.006775 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | -0.006288 |
|
||
| 5 2 1 3 | 3 3 3 1 | 59 42 | (-) 7029 | -0.004646 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.005792 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | -0.006587 |
|
||
| 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | -0.005440 |
|
||
| 5 2 1 3 | 18 3 3 1 | 74 42 | (-) 7044 | -0.003798 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | -0.004253 |
|
||
| 1 2 5 3 | 10 3 1 1 | 126 42 | (+) 7096 | 0.003330 |
|
||
| 1 2 5 3 | 10 3 1 1 | 126 42 | (-) 7096 | 0.003251 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | 0.004023 |
|
||
| 1 2 5 3 | 24 3 1 1 | 140 42 | (-) 7110 | -0.003150 |
|
||
| 1 2 5 3 | 26 3 1 1 | 142 42 | (-) 7112 | 0.003235 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.003704 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.007584 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.004324 |
|
||
| 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.003692 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | 0.003851 |
|
||
| 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | 0.003050 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004281 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.003181 |
|
||
| 2 3 5 1 | 14 1 1 2 | 98 16 | (-) 13708 | 0.003033 |
|
||
| 2 3 5 1 | 3 1 2 2 | 102 16 | (-) 13712 | 0.003266 |
|
||
| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | -0.003367 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.004878 |
|
||
| 2 3 5 1 | 14 2 1 3 | 98 32 | (-) 15532 | -0.003126 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.004873 |
|
||
| 6 4 1 2 | 14 5 3 1 | 46 50 | (+) 17532 | -0.004647 |
|
||
| 5 4 2 2 | 1 5 1 1 | 49 50 | (+) 17535 | -0.003181 |
|
||
| 5 4 2 2 | 22 5 1 1 | 70 50 | (-) 17556 | -0.004393 |
|
||
| 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | -0.003105 |
|
||
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.004501 |
|
||
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | 0.008080 |
|
||
| 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | -0.003165 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.003728 |
|
||
| 6 1 1 3 | 2 23 2 1 | 18 76 | (-) 20468 | -0.003024 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.007192 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.005319 |
|
||
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | 0.003130 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.003704 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | -0.003851 |
|
||
| 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | -0.003050 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.007584 |
|
||
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.004324 |
|
||
| 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.003692 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.004878 |
|
||
| 7 2 1 1 | 11 3 1 3 | 11 33 | (-) 28327 | -0.003126 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004281 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.003181 |
|
||
| 3 2 5 1 | 14 1 1 2 | 98 16 | (-) 26476 | 0.003033 |
|
||
| 3 2 5 1 | 3 1 2 2 | 102 16 | (-) 26480 | 0.003266 |
|
||
| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | -0.003367 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.007192 |
|
||
| 7 1 1 2 | 14 13 2 1 | 30 58 | (+) 31196 | -0.004647 |
|
||
| 7 1 1 2 | 1 13 3 1 | 33 58 | (+) 31199 | -0.003181 |
|
||
| 7 1 1 2 | 14 13 3 1 | 46 58 | (-) 31212 | 0.004393 |
|
||
| 5 1 3 2 | 10 3 1 1 | 66 48 | (-) 30092 | 0.003024 |
|
||
| 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | 0.003105 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.005319 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.004873 |
|
||
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.004501 |
|
||
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | 0.008080 |
|
||
| 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | -0.003165 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.003729 |
|
||
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | 0.003131 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.004088 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.003712 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.002971 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | 0.003061 |
|
||
| 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.003987 |
|
||
| 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | 0.003156 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | 0.004880 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | 0.003245 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | -0.003180 |
|
||
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.003808 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.003844 |
|
||
| 6 1 3 1 | 11 4 1 3 | 51 58 | (-) 41591 | -0.002981 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | (+) 41666 | 0.003003 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | -0.004240 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.006281 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | 0.004061 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.003502 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.004088 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.003712 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.006281 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.004061 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | 0.003244 |
|
||
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.003808 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.003844 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.007982 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.002970 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | 0.005101 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | 0.003061 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.006775 |
|
||
| 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.003987 |
|
||
| 4 2 5 2 | 3 14 1 1 | 59 95 | (-) 44263 | 0.002981 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | (+) 44338 | 0.003003 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | -0.004240 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | 0.004880 |
|
||
| 8 3 1 3 | 2 1 3 1 | 18 97 | (+) 44366 | -0.003330 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | -0.003180 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.003501 |
|
||
| 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | 0.003155 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9627
|
||
|
||
|
||
Printed all single excitations greater than 0.199459
|
||
|
||
|
||
Printed all double excitations greater than 0.002939
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1109 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2858 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1625 % / 0.5517 %
|
||
|
||
||T1||/||T2|| : 11.7908
|
||
|
||
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 | 41 | | 0.684148 |
|
||
| 7 2 | 1 1 | 25 | | -0.684119 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 6 1 1 1 | 6 25 | (-) 4086 | -0.003843 |
|
||
| 5 3 1 2 | 21 1 1 1 | 21 25 | (-) 4101 | 0.003844 |
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | -0.005579 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | 0.004745 |
|
||
| 7 3 3 2 | 9 11 1 1 | 109 35 | (+) 5889 | -0.004313 |
|
||
| 7 3 3 2 | 9 11 1 1 | 109 35 | (-) 5889 | -0.003794 |
|
||
| 1 3 5 2 | 4 1 2 1 | 147 25 | (-) 4227 | 0.003385 |
|
||
| 1 3 5 2 | 19 1 2 1 | 162 25 | (-) 4242 | -0.003385 |
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | -0.003609 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | 0.008145 |
|
||
| 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | 0.005228 |
|
||
| 1 3 5 2 | 13 11 1 1 | 129 35 | (-) 5909 | 0.004223 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.008183 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | -0.008441 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | -0.006660 |
|
||
| 1 3 5 2 | 1 11 2 1 | 144 35 | (-) 5924 | -0.005159 |
|
||
| 1 3 5 2 | 20 11 2 1 | 163 35 | (+) 5943 | -0.003950 |
|
||
| 1 3 5 2 | 20 11 2 1 | 163 35 | (-) 5943 | -0.003948 |
|
||
| 5 2 1 3 | 11 3 2 1 | 39 42 | (+) 7009 | 0.004313 |
|
||
| 5 2 1 3 | 11 3 2 1 | 39 42 | (-) 7009 | 0.003794 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | -0.008110 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | -0.008189 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | 0.006257 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.008442 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.007368 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.006660 |
|
||
| 5 2 1 3 | 3 3 3 1 | 59 42 | (-) 7029 | 0.005159 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.003604 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | -0.008144 |
|
||
| 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | -0.005228 |
|
||
| 5 2 1 3 | 18 3 3 1 | 74 42 | (-) 7044 | -0.004222 |
|
||
| 6 2 2 3 | 9 3 1 1 | 93 42 | (+) 7063 | 0.003950 |
|
||
| 6 2 2 3 | 9 3 1 1 | 93 42 | (-) 7063 | 0.003948 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.005579 |
|
||
| 1 2 5 3 | 10 3 1 1 | 126 42 | (+) 7096 | -0.003870 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.004745 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.003830 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.004053 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | 0.004053 |
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.015859 |
|
||
| 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | 0.004344 |
|
||
| 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | 0.004300 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | (+) 13789 | 0.008997 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.014496 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.005427 |
|
||
| 5 3 2 1 | 15 3 1 2 | 63 18 | (-) 13901 | 0.004716 |
|
||
| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | -0.003517 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | 0.004957 |
|
||
| 6 4 1 2 | 14 5 3 1 | 46 50 | (+) 17532 | 0.004714 |
|
||
| 5 4 2 2 | 20 6 1 1 | 68 51 | (-) 17668 | -0.005707 |
|
||
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | 0.004525 |
|
||
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | -0.008287 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | -0.003950 |
|
||
| 6 1 1 3 | 8 23 1 1 | 8 76 | (+) 20458 | -0.003467 |
|
||
| 6 1 1 3 | 8 23 1 1 | 8 76 | (-) 20458 | 0.005707 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | 0.003830 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | 0.004053 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | 0.004053 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | 0.015859 |
|
||
| 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | -0.004343 |
|
||
| 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | -0.004301 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | 0.014496 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | -0.005427 |
|
||
| 5 2 3 1 | 7 3 1 2 | 63 18 | (-) 26669 | -0.004715 |
|
||
| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | 0.003517 |
|
||
| 7 1 1 2 | 14 13 2 1 | 30 58 | (+) 31196 | -0.004714 |
|
||
| 7 1 1 2 | 12 14 3 1 | 44 59 | (+) 31324 | -0.003467 |
|
||
| 7 1 1 2 | 12 14 3 1 | 44 59 | (-) 31324 | 0.005707 |
|
||
| 3 1 5 2 | 7 3 1 1 | 91 48 | (-) 30117 | -0.005707 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.004954 |
|
||
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.004525 |
|
||
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | 0.008288 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.003950 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | 0.004313 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | 0.003794 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.004506 |
|
||
| 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | -0.003474 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.006340 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | -0.003487 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.004125 |
|
||
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | 0.003955 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | 0.003948 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | 0.004498 |
|
||
| 6 1 3 1 | 7 8 1 3 | 47 62 | (-) 41875 | 0.003522 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | -0.006687 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.004210 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | -0.003765 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.004313 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.003794 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.006688 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.004209 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | 0.003488 |
|
||
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.003955 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.003948 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.008107 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | 0.006257 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | 0.004506 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.007368 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | -0.004499 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | 0.006342 |
|
||
| 8 3 1 3 | 2 1 3 1 | 18 97 | (+) 44366 | -0.003870 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | -0.004125 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.003765 |
|
||
| 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | 0.003476 |
|
||
| 7 3 2 3 | 16 3 1 1 | 40 99 | (-) 44532 | -0.003523 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9694
|
||
|
||
|
||
Printed all single excitations greater than 0.199285
|
||
|
||
|
||
Printed all double excitations greater than 0.003380
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.6846 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7933 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3021 % / 0.9046 %
|
||
|
||
||T1||/||T2|| : 9.0483
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 2 1 | 42 | | 0.675851 |
|
||
| 7 2 | 2 1 | 26 | | 0.675692 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 5 1 1 1 | 5 25 | (-) 4085 | 0.004838 |
|
||
| 5 3 1 2 | 20 1 1 1 | 20 25 | (-) 4100 | 0.004839 |
|
||
| 5 3 1 2 | 9 12 1 1 | 9 36 | (+) 5959 | -0.004421 |
|
||
| 5 3 1 2 | 25 12 1 1 | 25 36 | (-) 5975 | 0.006298 |
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.006658 |
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | -0.014504 |
|
||
| 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | 0.004448 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | -0.017741 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.005545 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | -0.017737 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.005545 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | -0.014506 |
|
||
| 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | 0.004449 |
|
||
| 7 2 3 3 | 9 3 1 1 | 109 42 | (+) 7079 | -0.004419 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | (+) 7095 | 0.018680 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.006656 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | (+) 7097 | -0.009311 |
|
||
| 1 2 5 3 | 24 3 1 1 | 140 42 | (-) 7110 | 0.006299 |
|
||
| 6 3 1 1 | 12 3 1 2 | 12 18 | (-) 13850 | -0.006409 |
|
||
| 6 3 1 1 | 6 3 2 2 | 22 18 | (-) 13860 | 0.005975 |
|
||
| 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | 0.009541 |
|
||
| 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | -0.009284 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | (+) 13790 | -0.005132 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.006557 |
|
||
| 5 3 2 1 | 15 3 1 2 | 63 18 | (+) 13901 | 0.005134 |
|
||
| 5 3 2 1 | 15 3 1 2 | 63 18 | (-) 13901 | -0.010653 |
|
||
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.005937 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | 0.007280 |
|
||
| 6 4 1 2 | 2 4 1 1 | 2 49 | (+) 17374 | 0.009244 |
|
||
| 2 4 5 2 | 14 4 2 1 | 113 49 | (-) 17485 | -0.006005 |
|
||
| 2 4 5 2 | 13 5 2 1 | 112 50 | (+) 17598 | -0.005487 |
|
||
| 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | 0.005495 |
|
||
| 7 2 1 1 | 14 3 1 2 | 14 18 | (-) 26620 | -0.005971 |
|
||
| 7 2 1 1 | 7 3 3 2 | 39 18 | (-) 26645 | -0.006405 |
|
||
| 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | 0.009542 |
|
||
| 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | -0.009282 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.006559 |
|
||
| 5 2 3 1 | 7 3 1 2 | 63 18 | (-) 26669 | -0.010649 |
|
||
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.005939 |
|
||
| 7 1 1 2 | 16 12 3 1 | 48 57 | (+) 31100 | 0.006130 |
|
||
| 8 1 2 2 | 2 11 1 1 | 50 56 | (+) 30988 | -0.006442 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | 0.007282 |
|
||
| 3 1 5 2 | 1 11 2 1 | 100 56 | (+) 31038 | 0.009246 |
|
||
| 3 1 5 2 | 13 12 1 1 | 97 57 | (-) 31149 | -0.006008 |
|
||
| 3 1 5 2 | 12 13 1 1 | 96 58 | (+) 31262 | -0.005489 |
|
||
| 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | 0.005497 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.016590 |
|
||
| 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | -0.007487 |
|
||
| 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | 0.016886 |
|
||
| 8 1 1 1 | 2 6 2 3 | 10 60 | (-) 41694 | 0.005682 |
|
||
| 8 1 1 1 | 3 6 2 3 | 11 60 | (-) 41695 | -0.006712 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | 0.015102 |
|
||
| 7 1 2 1 | 7 3 1 3 | 31 57 | (+) 41499 | 0.006393 |
|
||
| 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | -0.012615 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | -0.007284 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | 0.010567 |
|
||
| 7 1 2 1 | 11 3 1 3 | 35 57 | (+) 41503 | -0.006152 |
|
||
| 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | 0.008020 |
|
||
| 7 1 2 1 | 6 5 1 3 | 30 59 | (+) 41642 | 0.005551 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | -0.006504 |
|
||
| 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | 0.011668 |
|
||
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.006834 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | (+) 41666 | 0.009413 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | -0.009853 |
|
||
| 6 1 3 1 | 15 5 1 3 | 55 59 | (+) 41667 | -0.008510 |
|
||
| 6 1 3 1 | 15 5 1 3 | 55 59 | (-) 41667 | 0.010522 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.014961 |
|
||
| 4 1 5 1 | 4 3 1 3 | 60 57 | (-) 41528 | -0.006447 |
|
||
| 4 1 5 1 | 2 5 1 3 | 58 59 | (+) 41670 | -0.007367 |
|
||
| 4 1 5 1 | 2 5 1 3 | 58 59 | (-) 41670 | 0.007736 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.010745 |
|
||
| 4 1 5 1 | 5 6 2 3 | 69 60 | (-) 41753 | -0.007960 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.014960 |
|
||
| 8 2 1 2 | 3 14 2 1 | 11 95 | (-) 44215 | -0.006448 |
|
||
| 7 2 2 2 | 15 13 1 1 | 39 94 | (+) 44171 | 0.006392 |
|
||
| 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | -0.012611 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | -0.007287 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | 0.010571 |
|
||
| 7 2 2 2 | 14 15 1 1 | 38 96 | (+) 44314 | 0.005554 |
|
||
| 6 2 3 2 | 3 13 1 1 | 43 94 | (+) 44175 | -0.006153 |
|
||
| 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | 0.008021 |
|
||
| 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | 0.011674 |
|
||
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.006835 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.016591 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | -0.007488 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | (+) 44338 | 0.009416 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | -0.009857 |
|
||
| 4 2 5 2 | 7 15 1 1 | 63 96 | (+) 44339 | -0.008512 |
|
||
| 4 2 5 2 | 7 15 1 1 | 63 96 | (-) 44339 | 0.010525 |
|
||
| 4 2 5 2 | 2 15 2 1 | 66 96 | (+) 44342 | -0.007371 |
|
||
| 4 2 5 2 | 2 15 2 1 | 66 96 | (-) 44342 | 0.007740 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | (+) 44365 | -0.018687 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | 0.015108 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | (+) 44367 | 0.009316 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | -0.006508 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.010748 |
|
||
| 8 3 1 3 | 5 2 1 1 | 5 98 | (-) 44425 | -0.007963 |
|
||
| 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | 0.016892 |
|
||
| 7 3 2 3 | 9 1 1 1 | 33 97 | (-) 44381 | 0.005683 |
|
||
| 7 3 2 3 | 10 1 1 1 | 34 97 | (-) 44382 | -0.006716 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9603
|
||
|
||
|
||
Printed all single excitations greater than 0.198790
|
||
|
||
|
||
Printed all double excitations greater than 0.004394
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 167
|
||
Number of t2 amplitudes : 59442
|
||
Total number of amplitudes in ccsd : 59609
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -109.4752179579396625
|
||
Iter. 1: Coupled cluster CCSD energy : -109.4484543101595193
|
||
Iter. 2: Coupled cluster CCSD energy : -109.4592912272980101
|
||
Iter. 3: Coupled cluster CCSD energy : -109.4614492418413221
|
||
Iter. 4: Coupled cluster CCSD energy : -109.4620852813348648
|
||
Iter. 5: Coupled cluster CCSD energy : -109.4621778389222442
|
||
Iter. 6: Coupled cluster CCSD energy : -109.4621994143229813
|
||
Iter. 7: Coupled cluster CCSD energy : -109.4622031854343192
|
||
Iter. 8: Coupled cluster CCSD energy : -109.4622035516484715
|
||
Iter. 9: Coupled cluster CCSD energy : -109.4622035069518091
|
||
Iter. 10: Coupled cluster CCSD energy : -109.4622035503648334
|
||
Iter. 11: Coupled cluster CCSD energy : -109.4622035386607308
|
||
Iter. 12: Coupled cluster CCSD energy : -109.4622035453500928
|
||
|
||
CCSD energy converged to within 0.10D-07 is -109.462203545350
|
||
Final 2-norm of the CC vector function: 6.01859569D-08
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.9881250998
|
||
|
||
Total RSTAR energy: -109.4752179579
|
||
|
||
Total CCSD energy: -109.4622035454
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 59609
|
||
Converging for 3 roots.
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5888907343 16.0245320274
|
||
2 0.6762966934 18.4029691645
|
||
3 0.6776351090 18.4393893044
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.873312811098543
|
||
@@ 1 2 -108.785906851932737
|
||
@@ 1 3 -108.784568436377015
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0245 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8657 %
|
||
|
||
Double Excitation Contribution : 6.1343 %
|
||
|
||
||T1||/||T2|| : 3.9117
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.950652 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | 0.053923 |
|
||
| 6 1 5 2 | 1 1 2 1 | 97 46 | 18730 | 0.051349 |
|
||
| 7 1 5 3 | 1 1 2 1 | 97 54 | 25066 | 0.051349 |
|
||
| 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.091173 |
|
||
| 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.091173 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9636
|
||
|
||
Printed all single excitations greater than 0.193769
|
||
|
||
Printed all double excitations greater than 0.049535
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.4030 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.5186 %
|
||
|
||
Double Excitation Contribution : 7.4814 %
|
||
|
||
||T1||/||T2|| : 3.5166
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 3 | 56 | | 0.670318 |
|
||
| 2 2 | 1 1 | 82 | | -0.406250 |
|
||
| 3 3 | 1 1 | 97 | | -0.406250 |
|
||
| 5 5 | 1 2 | 140 | | 0.365866 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 2 1 2 1 | 145 85 | 39694 | 0.057545 |
|
||
| 1 7 5 3 | 2 1 2 1 | 145 101 | 39710 | 0.057545 |
|
||
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | -0.086370 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9630
|
||
|
||
Printed all single excitations greater than 0.192373
|
||
|
||
Printed all double excitations greater than 0.054704
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.4394 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1168 %
|
||
|
||
Double Excitation Contribution : 4.8832 %
|
||
|
||
||T1||/||T2|| : 4.4134
|
||
|
||
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 | 82 | | 0.685788 |
|
||
| 3 3 | 1 1 | 97 | | -0.685788 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.052810 |
|
||
| 6 6 2 2 | 2 1 1 1 | 86 85 | 32909 | -0.072115 |
|
||
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.052810 |
|
||
| 7 7 3 3 | 2 1 1 1 | 102 101 | 34421 | 0.072115 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9781
|
||
|
||
Printed all single excitations greater than 0.195056
|
||
|
||
Printed all double excitations greater than 0.044196
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 119051
|
||
Converging for 3 roots.
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5499944029 14.9661090096
|
||
2 0.6597093373 17.9516042448
|
||
3 0.6682278282 18.1834041739
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.912209142486574
|
||
@@ 1 2 -108.802494208028307
|
||
@@ 1 3 -108.793975717113639
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9661 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4661 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3654 % / 1.1686 %
|
||
|
||
||T1||/||T2|| : 8.0120
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.957815 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.043590 |
|
||
| 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.043590 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9598
|
||
|
||
|
||
Printed all single excitations greater than 0.198460
|
||
|
||
|
||
Printed all double excitations greater than 0.024770
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9516 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7729 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3776 % / 0.8495 %
|
||
|
||
||T1||/||T2|| : 8.9717
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 3 | 56 | | -0.403750 |
|
||
| 2 2 | 1 1 | 82 | | -0.583769 |
|
||
| 3 3 | 1 1 | 97 | | -0.583769 |
|
||
| 5 5 | 1 2 | 140 | | -0.305403 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | 0.023495 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9687
|
||
|
||
|
||
Printed all single excitations greater than 0.198769
|
||
|
||
|
||
Printed all double excitations greater than 0.022155
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1834 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5129 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2621 % / 1.2250 %
|
||
|
||
||T1||/||T2|| : 8.1392
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 3 | 56 | | -0.755323 |
|
||
| 2 2 | 1 1 | 82 | | 0.352272 |
|
||
| 3 3 | 1 1 | 97 | | 0.352272 |
|
||
| 5 5 | 1 2 | 140 | | -0.383719 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 2 1 2 1 | 145 85 | (-) 39694 | 0.029992 |
|
||
| 1 7 5 3 | 2 1 2 1 | 145 101 | (-) 39710 | 0.029992 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9837
|
||
|
||
|
||
Printed all single excitations greater than 0.198507
|
||
|
||
|
||
Printed all double excitations greater than 0.024389
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54244
|
||
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 0.4993042216 13.5867590112
|
||
2 0.6189274863 16.8418736271
|
||
3 0.6404073999 17.4263718087
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.962899323764603
|
||
@@ 2 2 -108.843276059075066
|
||
@@ 2 3 -108.821796145484129
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.5868 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.2061 %
|
||
|
||
Double Excitation Contribution : 13.7939 %
|
||
|
||
||T1||/||T2|| : 2.4999
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 97 | | 0.904306 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.243402 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.132448 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.108161 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9520
|
||
|
||
Printed all single excitations greater than 0.185695
|
||
|
||
Printed all double excitations greater than 0.074280
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8419 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0307 %
|
||
|
||
Double Excitation Contribution : 3.9693 %
|
||
|
||
||T1||/||T2|| : 4.9187
|
||
|
||
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 | 46 | | 0.959353 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 21 14 1 3 | 66 68 | 7570 | 0.040162 |
|
||
| 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.064502 |
|
||
| 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | -0.045165 |
|
||
| 2 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.042871 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9644
|
||
|
||
Printed all single excitations greater than 0.195990
|
||
|
||
Printed all double excitations greater than 0.039846
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.4264 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9577 %
|
||
|
||
Double Excitation Contribution : 6.0423 %
|
||
|
||
||T1||/||T2|| : 3.9434
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 31 | | 0.946092 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.065687 |
|
||
| 6 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.085194 |
|
||
| 5 1 2 5 | 11 6 1 2 | 59 149 | 43475 | 0.086328 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9561
|
||
|
||
Printed all single excitations greater than 0.193864
|
||
|
||
Printed all double excitations greater than 0.049162
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108376
|
||
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 0.4140493446 11.2668557966
|
||
2 0.5989327136 16.2977881849
|
||
3 0.6342465499 17.2587265533
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -109.048154200792112
|
||
@@ 2 2 -108.863270831778053
|
||
@@ 2 3 -108.827956995445703
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2669 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0275 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2426 % / 1.7299 %
|
||
|
||
||T1||/||T2|| : 7.0496
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 97 | | 0.955897 |
|
||
| 6 5 | 2 2 | 98 | | -0.233734 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.038592 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.030638 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.070162 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.035610 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9884
|
||
|
||
|
||
Printed all single excitations greater than 0.198018
|
||
|
||
|
||
Printed all double excitations greater than 0.028089
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.2978 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8995 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2699 % / 0.8306 %
|
||
|
||
||T1||/||T2|| : 9.4798
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 46 | | 0.913694 |
|
||
| 2 1 | 1 3 | 31 | | -0.336097 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 1 | 12 14 2 3 | 108 68 | (-) 7612 | 0.021653 |
|
||
| 2 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.024002 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9741
|
||
|
||
|
||
Printed all single excitations greater than 0.198896
|
||
|
||
|
||
Printed all double excitations greater than 0.020981
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2587 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7335 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3224 % / 1.9441 %
|
||
|
||
||T1||/||T2|| : 6.5667
|
||
|
||
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 | 46 | | 0.317535 |
|
||
| 2 1 | 1 3 | 31 | | 0.926052 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 5 5 | 2 5 2 2 | 98 144 | (-) 16114 | 0.031079 |
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.046052 |
|
||
| 6 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.040347 |
|
||
| 5 1 2 5 | 11 6 1 2 | 59 149 | (-) 43475 | -0.042413 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9823
|
||
|
||
|
||
Printed all single excitations greater than 0.197721
|
||
|
||
|
||
Printed all double excitations greater than 0.030110
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54244
|
||
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 0.4993042216 13.5867590112
|
||
2 0.6189274863 16.8418736271
|
||
3 0.6404073999 17.4263718087
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.962899323764589
|
||
@@ 3 2 -108.843276059075066
|
||
@@ 3 3 -108.821796145483972
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.5868 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.2061 %
|
||
|
||
Double Excitation Contribution : 13.7939 %
|
||
|
||
||T1||/||T2|| : 2.4999
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 97 | | 0.904306 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.132448 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.243402 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.108161 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9520
|
||
|
||
Printed all single excitations greater than 0.185695
|
||
|
||
Printed all double excitations greater than 0.074280
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8419 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0307 %
|
||
|
||
Double Excitation Contribution : 3.9693 %
|
||
|
||
||T1||/||T2|| : 4.9187
|
||
|
||
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 | 54 | | 0.959353 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 5 26 1 3 | 58 80 | 8906 | 0.040162 |
|
||
| 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | -0.045165 |
|
||
| 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.064502 |
|
||
| 3 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.042871 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9644
|
||
|
||
Printed all single excitations greater than 0.195990
|
||
|
||
Printed all double excitations greater than 0.039846
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.4264 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9577 %
|
||
|
||
Double Excitation Contribution : 6.0423 %
|
||
|
||
||T1||/||T2|| : 3.9434
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 31 | | 0.946092 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.065687 |
|
||
| 7 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.086328 |
|
||
| 5 1 3 5 | 3 6 1 2 | 59 149 | 43475 | 0.085194 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9561
|
||
|
||
Printed all single excitations greater than 0.193864
|
||
|
||
Printed all double excitations greater than 0.049162
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108376
|
||
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 0.4140493446 11.2668557967
|
||
2 0.5989327136 16.2977881849
|
||
3 0.6342465499 17.2587265533
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -109.048154200792112
|
||
@@ 3 2 -108.863270831778024
|
||
@@ 3 3 -108.827956995445561
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2669 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0275 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2426 % / 1.7299 %
|
||
|
||
||T1||/||T2|| : 7.0496
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 97 | | 0.955897 |
|
||
| 7 5 | 2 2 | 98 | | -0.233734 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.070162 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.038592 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.030638 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.035610 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9884
|
||
|
||
|
||
Printed all single excitations greater than 0.198018
|
||
|
||
|
||
Printed all double excitations greater than 0.028089
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.2978 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8995 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2699 % / 0.8306 %
|
||
|
||
||T1||/||T2|| : 9.4798
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 54 | | 0.913694 |
|
||
| 3 1 | 1 3 | 31 | | -0.336097 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 5 1 | 5 26 1 3 | 85 80 | (-) 8933 | 0.021653 |
|
||
| 3 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.024002 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9741
|
||
|
||
|
||
Printed all single excitations greater than 0.198896
|
||
|
||
|
||
Printed all double excitations greater than 0.020981
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2587 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7335 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3224 % / 1.9441 %
|
||
|
||
||T1||/||T2|| : 6.5667
|
||
|
||
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 | 54 | | 0.317535 |
|
||
| 3 1 | 1 3 | 31 | | 0.926052 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 1 6 1 2 | 1 145 | (-) 16129 | 0.031079 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.046052 |
|
||
| 7 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.042413 |
|
||
| 5 1 3 5 | 3 6 1 2 | 59 149 | (-) 43475 | -0.040347 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9823
|
||
|
||
|
||
Printed all single excitations greater than 0.197721
|
||
|
||
|
||
Printed all double excitations greater than 0.030110
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 49540
|
||
Converging for 3 roots.
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6776348412 18.4393820189
|
||
2 0.6841513315 18.6167047393
|
||
3 0.8146880766 22.1687902626
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.784568704115017
|
||
@@ 4 2 -108.778052213845314
|
||
@@ 4 3 -108.647515468786537
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.4394 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1661 %
|
||
|
||
Double Excitation Contribution : 5.8339 %
|
||
|
||
||T1||/||T2|| : 4.0176
|
||
|
||
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 | 40 | | 0.682352 |
|
||
| 3 2 | 1 1 | 25 | | 0.682352 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.059911 |
|
||
| 7 5 2 1 | 7 5 1 3 | 31 61 | 41581 | -0.048495 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.059911 |
|
||
| 4 6 5 2 | 7 14 2 1 | 71 98 | 44285 | -0.048495 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9711
|
||
|
||
Printed all single excitations greater than 0.194078
|
||
|
||
Printed all double excitations greater than 0.048307
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.6167 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2087 %
|
||
|
||
Double Excitation Contribution : 4.7913 %
|
||
|
||
||T1||/||T2|| : 4.4577
|
||
|
||
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 | 40 | | 0.686350 |
|
||
| 3 2 | 1 1 | 25 | | -0.686350 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 5 1 3 2 | 35 16 | 1715 | -0.009310 |
|
||
| 3 2 1 1 | 2 1 3 3 | 32 31 | 3392 | -0.010345 |
|
||
| 3 2 1 1 | 1 2 3 3 | 31 32 | 3503 | 0.010345 |
|
||
| 3 2 1 1 | 1 5 2 3 | 16 35 | 3824 | 0.009310 |
|
||
| 4 2 2 1 | 3 1 1 2 | 48 16 | 1728 | -0.013772 |
|
||
| 4 2 2 1 | 7 1 1 2 | 52 16 | 1732 | -0.009532 |
|
||
| 4 2 2 1 | 1 1 1 3 | 46 31 | 3406 | -0.008783 |
|
||
| 4 2 2 1 | 3 1 1 3 | 48 31 | 3408 | -0.008992 |
|
||
| 1 2 3 1 | 20 1 1 2 | 73 16 | 1753 | -0.013772 |
|
||
| 1 2 3 1 | 21 1 1 2 | 74 16 | 1754 | -0.009532 |
|
||
| 1 2 3 1 | 20 1 1 3 | 73 31 | 3433 | -0.008992 |
|
||
| 7 2 5 1 | 1 1 2 2 | 97 16 | 1777 | -0.025453 |
|
||
| 7 2 5 1 | 2 1 2 2 | 98 16 | 1778 | 0.012793 |
|
||
| 7 2 5 1 | 1 1 2 3 | 97 31 | 3457 | -0.028112 |
|
||
| 7 2 5 1 | 2 1 2 3 | 98 31 | 3458 | 0.011009 |
|
||
| 3 1 1 2 | 1 1 2 1 | 16 46 | 5056 | 0.013772 |
|
||
| 3 1 1 2 | 1 1 3 1 | 31 46 | 5071 | 0.008992 |
|
||
| 3 1 1 2 | 1 2 2 1 | 16 47 | 5168 | 0.009532 |
|
||
| 3 1 1 2 | 1 9 3 1 | 31 54 | 5967 | 0.008783 |
|
||
| 3 1 1 2 | 1 11 2 1 | 16 56 | 6176 | -0.013772 |
|
||
| 3 1 1 2 | 1 11 3 1 | 31 56 | 6191 | -0.008992 |
|
||
| 3 1 1 2 | 1 15 2 1 | 16 60 | 6624 | -0.009532 |
|
||
| 4 1 2 2 | 1 1 1 1 | 46 46 | 5086 | -0.016278 |
|
||
| 4 1 2 2 | 3 9 1 1 | 48 54 | 5984 | 0.016278 |
|
||
| 4 1 2 2 | 1 11 1 1 | 46 56 | 6206 | 0.016278 |
|
||
| 1 1 3 2 | 20 9 1 1 | 73 54 | 6009 | 0.016278 |
|
||
| 7 1 5 2 | 1 9 2 1 | 97 54 | 6033 | 0.029059 |
|
||
| 3 6 1 5 | 1 1 2 2 | 16 97 | 10768 | 0.025453 |
|
||
| 3 6 1 5 | 1 1 3 2 | 31 97 | 10783 | 0.028112 |
|
||
| 3 6 1 5 | 1 2 2 2 | 16 98 | 10880 | -0.012793 |
|
||
| 3 6 1 5 | 1 2 3 2 | 31 98 | 10895 | -0.011009 |
|
||
| 4 6 2 5 | 1 1 1 2 | 46 97 | 10798 | -0.029059 |
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | -0.027436 |
|
||
| 4 1 1 1 | 4 5 1 3 | 4 59 | 16608 | 0.019349 |
|
||
| 4 1 1 1 | 7 5 1 3 | 7 59 | 16611 | 0.018039 |
|
||
| 4 1 1 1 | 2 6 3 3 | 18 60 | 16692 | 0.025574 |
|
||
| 4 1 1 1 | 4 6 3 3 | 20 60 | 16694 | -0.018004 |
|
||
| 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | 0.035416 |
|
||
| 3 1 2 1 | 7 5 1 3 | 31 59 | 16635 | 0.011814 |
|
||
| 3 1 2 1 | 8 5 1 3 | 32 59 | 16636 | -0.013337 |
|
||
| 2 1 3 1 | 7 4 1 3 | 46 58 | 16580 | -0.010219 |
|
||
| 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | 0.035416 |
|
||
| 2 1 3 1 | 8 5 1 3 | 47 59 | 16651 | -0.016552 |
|
||
| 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | -0.035416 |
|
||
| 4 2 1 2 | 1 14 3 1 | 17 95 | 19141 | 0.016552 |
|
||
| 4 2 1 2 | 3 15 1 1 | 3 96 | 19197 | -0.025574 |
|
||
| 4 2 1 2 | 5 15 1 1 | 5 96 | 19199 | 0.018004 |
|
||
| 3 2 2 2 | 7 13 1 1 | 31 94 | 19085 | 0.010219 |
|
||
| 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | -0.035416 |
|
||
| 3 2 2 2 | 7 14 1 1 | 31 95 | 19155 | -0.011814 |
|
||
| 3 2 2 2 | 8 14 1 1 | 32 95 | 19156 | 0.013337 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | 0.027436 |
|
||
| 8 2 5 2 | 5 13 1 1 | 59 94 | 19113 | -0.019349 |
|
||
| 8 2 5 2 | 8 13 1 1 | 62 94 | 19116 | -0.018039 |
|
||
| 8 6 2 1 | 1 1 1 3 | 49 33 | 27931 | 0.013880 |
|
||
| 8 6 2 1 | 2 1 1 3 | 50 33 | 27932 | -0.009828 |
|
||
| 3 6 5 1 | 1 1 2 2 | 100 17 | 26158 | 0.016144 |
|
||
| 3 6 5 1 | 1 2 2 2 | 100 18 | 26272 | -0.008978 |
|
||
| 3 6 5 1 | 1 1 2 3 | 100 33 | 27982 | 0.030903 |
|
||
| 3 6 5 1 | 1 2 2 3 | 100 34 | 28096 | -0.012302 |
|
||
| 7 5 1 2 | 1 9 3 1 | 33 57 | 30651 | -0.013880 |
|
||
| 7 5 1 2 | 1 10 3 1 | 33 58 | 30765 | 0.009828 |
|
||
| 3 5 5 2 | 1 11 2 1 | 100 59 | 30946 | 0.010666 |
|
||
| 7 2 1 5 | 1 1 2 2 | 17 100 | 35537 | -0.016144 |
|
||
| 7 2 1 5 | 2 1 2 2 | 18 100 | 35538 | 0.008978 |
|
||
| 7 2 1 5 | 1 1 3 2 | 33 100 | 35553 | -0.030903 |
|
||
| 7 2 1 5 | 2 1 3 2 | 34 100 | 35554 | 0.012302 |
|
||
| 8 2 2 5 | 3 1 1 2 | 51 100 | 35571 | -0.010666 |
|
||
| 3 2 5 5 | 2 1 2 2 | 101 100 | 35621 | -0.010498 |
|
||
| 3 2 5 5 | 1 2 2 2 | 100 101 | 35734 | 0.010498 |
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.039072 |
|
||
| 8 5 1 1 | 6 3 1 3 | 6 59 | 41412 | 0.018756 |
|
||
| 8 5 1 1 | 7 5 2 3 | 15 61 | 41565 | 0.035585 |
|
||
| 8 5 1 1 | 8 5 2 3 | 16 61 | 41566 | -0.014443 |
|
||
| 8 5 1 1 | 3 10 2 3 | 11 66 | 41921 | 0.010388 |
|
||
| 7 5 2 1 | 9 2 1 3 | 33 58 | 41367 | 0.010336 |
|
||
| 7 5 2 1 | 7 5 1 3 | 31 61 | 41581 | 0.038427 |
|
||
| 7 5 2 1 | 8 5 1 3 | 32 61 | 41582 | -0.014443 |
|
||
| 6 5 3 1 | 1 7 1 3 | 41 63 | 41735 | -0.012190 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.039072 |
|
||
| 4 5 5 1 | 6 2 1 3 | 62 58 | 41396 | 0.021598 |
|
||
| 4 5 5 1 | 7 2 1 3 | 63 58 | 41397 | -0.008779 |
|
||
| 4 5 5 1 | 1 7 1 3 | 57 63 | 41751 | -0.013154 |
|
||
| 4 5 5 1 | 3 9 2 3 | 67 65 | 41905 | 0.009521 |
|
||
| 8 6 1 2 | 1 12 3 1 | 17 96 | 44087 | -0.010336 |
|
||
| 8 6 1 2 | 7 15 2 1 | 15 99 | 44301 | -0.035585 |
|
||
| 8 6 1 2 | 8 15 2 1 | 16 99 | 44302 | 0.014443 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.039072 |
|
||
| 6 6 3 2 | 6 12 1 1 | 46 96 | 44116 | -0.018756 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.039072 |
|
||
| 4 6 5 2 | 6 12 1 1 | 62 96 | 44132 | -0.021598 |
|
||
| 4 6 5 2 | 7 12 1 1 | 63 96 | 44133 | 0.008779 |
|
||
| 4 6 5 2 | 7 14 2 1 | 71 98 | 44285 | -0.038427 |
|
||
| 4 6 5 2 | 8 14 2 1 | 72 98 | 44286 | 0.014443 |
|
||
| 7 7 2 3 | 1 1 1 1 | 25 101 | 44455 | 0.013154 |
|
||
| 6 7 3 3 | 1 1 1 1 | 41 101 | 44471 | 0.012190 |
|
||
| 6 7 3 3 | 11 3 1 1 | 51 103 | 44625 | -0.010388 |
|
||
| 4 7 5 3 | 3 3 2 1 | 67 103 | 44641 | -0.009521 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9905
|
||
|
||
Printed all single excitations greater than 0.195150
|
||
|
||
Printed all double excitations greater than 0.008756
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.1688 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.2605 %
|
||
|
||
Double Excitation Contribution : 96.7395 %
|
||
|
||
||T1||/||T2|| : 0.1836
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 3 | 17 | | -0.173977 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 2 2 | 97 97 | 10849 | -0.365871 |
|
||
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | 0.854705 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9459
|
||
|
||
Printed all single excitations greater than 0.036114
|
||
|
||
Printed all double excitations greater than 0.196712
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 99010
|
||
Converging for 3 roots.
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6724925917 18.2994542918
|
||
2 0.6834928925 18.5987877026
|
||
3 0.7537700375 20.5111260958
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.789710953622759
|
||
@@ 4 2 -108.778710652851331
|
||
@@ 4 3 -108.708433507870055
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2995 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5635 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2134 % / 1.2231 %
|
||
|
||
||T1||/||T2|| : 8.2834
|
||
|
||
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 | 40 | | 0.697525 |
|
||
| 3 2 | 1 1 | 25 | | 0.697525 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.033868 |
|
||
| 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | 0.024178 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.033868 |
|
||
| 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | 0.024178 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9882
|
||
|
||
|
||
Printed all single excitations greater than 0.198558
|
||
|
||
|
||
Printed all double excitations greater than 0.023971
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.5988 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3166 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2323 % / 1.4510 %
|
||
|
||
||T1||/||T2|| : 7.6423
|
||
|
||
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 | 40 | | 0.697448 |
|
||
| 3 2 | 1 1 | 25 | | -0.697448 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.039206 |
|
||
| 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | -0.026918 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.039206 |
|
||
| 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | 0.026918 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9886
|
||
|
||
|
||
Printed all single excitations greater than 0.198309
|
||
|
||
|
||
Printed all double excitations greater than 0.025949
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.5111 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.9362 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1124 % / 96.9513 %
|
||
|
||
||T1||/||T2|| : 0.1739
|
||
|
||
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 | 40 | | 0.117876 |
|
||
| 3 2 | 1 1 | 25 | | 0.117876 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.464562 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.442493 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.464562 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.442493 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9225
|
||
|
||
|
||
Printed all single excitations greater than 0.034271
|
||
|
||
|
||
Printed all double excitations greater than 0.197042
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 59136
|
||
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 0.3761122130 10.2345339342
|
||
2 0.5631925482 15.3252488121
|
||
3 0.6059123479 16.4877136962
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.086091332343187
|
||
@@ 5 2 -108.899010997194253
|
||
@@ 5 3 -108.856291197454055
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.2345 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4259 %
|
||
|
||
Double Excitation Contribution : 3.5741 %
|
||
|
||
||T1||/||T2|| : 5.1941
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 85 | | 0.676671 |
|
||
| 7 3 | 1 1 | 101 | | -0.676671 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.055364 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.039246 |
|
||
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | -0.055364 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.039246 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9618
|
||
|
||
Printed all single excitations greater than 0.196393
|
||
|
||
Printed all double excitations greater than 0.037811
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3252 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0322 %
|
||
|
||
Double Excitation Contribution : 3.9678 %
|
||
|
||
||T1||/||T2|| : 4.9197
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 144 | | -0.340543 |
|
||
| 5 1 | 1 3 | 57 | | 0.217980 |
|
||
| 6 2 | 1 1 | 85 | | 0.609802 |
|
||
| 7 3 | 1 1 | 101 | | 0.609802 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.047010 |
|
||
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | 0.047010 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9548
|
||
|
||
Printed all single excitations greater than 0.195992
|
||
|
||
Printed all double excitations greater than 0.039839
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4877 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2871 %
|
||
|
||
Double Excitation Contribution : 5.7129 %
|
||
|
||
||T1||/||T2|| : 4.0625
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 57 | | 0.921600 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | 0.063695 |
|
||
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | -0.049322 |
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.085822 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.085822 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9330
|
||
|
||
Printed all single excitations greater than 0.194203
|
||
|
||
Printed all double excitations greater than 0.047803
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 118102
|
||
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 0.2738281089 7.4512418783
|
||
2 0.3193637038 8.6903284462
|
||
3 0.5804150870 15.7938979334
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.188375436468760
|
||
@@ 5 2 -109.142839841572666
|
||
@@ 5 3 -108.881788458357562
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4512 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4140 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1559 % / 0.4301 %
|
||
|
||
||T1||/||T2|| : 13.0253
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 85 | | 0.673189 |
|
||
| 7 3 | 1 1 | 101 | | 0.673189 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 23 4 3 3 | 79 58 | (-) 9769 | 0.003585 |
|
||
| 5 1 1 1 | 18 6 3 3 | 74 60 | (-) 10104 | -0.003483 |
|
||
| 6 1 2 1 | 10 4 1 3 | 94 58 | (-) 9784 | 0.003585 |
|
||
| 6 1 2 1 | 5 6 1 3 | 89 60 | (-) 10119 | -0.003483 |
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.005145 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.006471 |
|
||
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.004418 |
|
||
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | -0.003504 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.004252 |
|
||
| 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | -0.003306 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.009185 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | 0.003136 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.005341 |
|
||
| 1 2 5 2 | 1 3 2 1 | 144 84 | (-) 14254 | 0.003197 |
|
||
| 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | 0.003306 |
|
||
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.003504 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.004252 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | 0.003136 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.005341 |
|
||
| 6 3 2 3 | 12 4 1 1 | 96 100 | (-) 16926 | 0.003197 |
|
||
| 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | 0.003610 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.006471 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.009188 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.004268 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.004418 |
|
||
| 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | -0.005558 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.009185 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.005145 |
|
||
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | -0.006011 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | 0.005353 |
|
||
| 1 3 5 3 | 2 5 1 1 | 118 101 | (+) 17118 | -0.003204 |
|
||
| 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | 0.003118 |
|
||
| 5 5 1 5 | 10 3 1 2 | 10 142 | (-) 23980 | -0.003196 |
|
||
| 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | 0.003118 |
|
||
| 1 5 5 5 | 22 2 2 2 | 165 141 | (-) 23965 | -0.003196 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.004105 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.008904 |
|
||
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.004834 |
|
||
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.004206 |
|
||
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.008904 |
|
||
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | -0.004834 |
|
||
| 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.004206 |
|
||
| 6 2 1 1 | 14 3 1 2 | 14 18 | (-) 30342 | 0.003128 |
|
||
| 6 2 1 1 | 7 3 3 2 | 39 18 | (-) 30367 | 0.003128 |
|
||
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.007207 |
|
||
| 6 2 1 1 | 11 3 1 3 | 11 33 | (-) 32049 | -0.004080 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004760 |
|
||
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.003814 |
|
||
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | -0.003956 |
|
||
| 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003568 |
|
||
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.003745 |
|
||
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | -0.003387 |
|
||
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.003845 |
|
||
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.007207 |
|
||
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003330 |
|
||
| 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | 0.004080 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.007383 |
|
||
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.003691 |
|
||
| 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | -0.004384 |
|
||
| 5 1 2 2 | 1 5 1 1 | 49 50 | (+) 34025 | -0.003096 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | -0.003453 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.010227 |
|
||
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | -0.004109 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.009396 |
|
||
| 2 1 5 2 | 11 6 2 1 | 110 51 | (-) 34200 | -0.003095 |
|
||
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.006413 |
|
||
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006242 |
|
||
| 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | -0.003647 |
|
||
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.009396 |
|
||
| 5 4 2 3 | 12 4 1 1 | 60 76 | (-) 37000 | -0.003095 |
|
||
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | 0.006413 |
|
||
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.004007 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.004105 |
|
||
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.008904 |
|
||
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | -0.004834 |
|
||
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.004206 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.008904 |
|
||
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.004834 |
|
||
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.004206 |
|
||
| 7 3 1 1 | 12 3 1 2 | 12 18 | (-) 43108 | 0.003128 |
|
||
| 7 3 1 1 | 6 3 2 2 | 22 18 | (-) 43118 | -0.003128 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.004760 |
|
||
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.003814 |
|
||
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | -0.003956 |
|
||
| 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | 0.003568 |
|
||
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.003745 |
|
||
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.007207 |
|
||
| 3 3 5 1 | 14 2 1 3 | 98 32 | (-) 44790 | -0.004080 |
|
||
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | -0.003387 |
|
||
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.003845 |
|
||
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.007207 |
|
||
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003330 |
|
||
| 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | -0.004080 |
|
||
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.009396 |
|
||
| 7 4 1 2 | 2 4 1 1 | 2 49 | (-) 46632 | -0.003095 |
|
||
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | 0.006413 |
|
||
| 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | -0.004384 |
|
||
| 7 1 1 3 | 1 5 3 1 | 33 58 | (+) 47689 | -0.003096 |
|
||
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006242 |
|
||
| 7 1 1 3 | 2 10 3 1 | 34 63 | (+) 48260 | 0.003647 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.007383 |
|
||
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.003691 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.003453 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.010227 |
|
||
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | -0.004109 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.009396 |
|
||
| 3 1 5 3 | 10 6 1 1 | 94 59 | (-) 47864 | 0.003095 |
|
||
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.006413 |
|
||
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.004007 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.003306 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.003306 |
|
||
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.009188 |
|
||
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | 0.004268 |
|
||
| 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | 0.005558 |
|
||
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | 0.006011 |
|
||
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | -0.005353 |
|
||
| 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | -0.003610 |
|
||
| 8 2 1 3 | 7 3 2 1 | 15 42 | (+) 56893 | 0.003204 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9538
|
||
|
||
|
||
Printed all single excitations greater than 0.199413
|
||
|
||
|
||
Printed all double excitations greater than 0.003062
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6903 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3645 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1032 % / 0.5323 %
|
||
|
||
||T1||/||T2|| : 12.5039
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 85 | | -0.678695 |
|
||
| 7 3 | 1 1 | 101 | | 0.678695 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 23 4 3 3 | 79 58 | (-) 9769 | -0.003712 |
|
||
| 5 1 1 1 | 18 6 3 3 | 74 60 | (-) 10104 | 0.003435 |
|
||
| 6 1 2 1 | 10 4 1 3 | 94 58 | (-) 9784 | 0.003712 |
|
||
| 6 1 2 1 | 5 6 1 3 | 89 60 | (-) 10119 | -0.003435 |
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.004903 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.004180 |
|
||
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | -0.012089 |
|
||
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.006042 |
|
||
| 5 2 1 2 | 19 3 1 1 | 19 84 | (-) 14129 | -0.007285 |
|
||
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | 0.004334 |
|
||
| 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | -0.008439 |
|
||
| 5 2 1 2 | 13 4 1 1 | 13 85 | (-) 14293 | 0.003571 |
|
||
| 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | 0.006950 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.003955 |
|
||
| 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | 0.004742 |
|
||
| 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | -0.004017 |
|
||
| 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | -0.003548 |
|
||
| 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | 0.003909 |
|
||
| 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | -0.003214 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.009122 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.005069 |
|
||
| 1 2 5 2 | 1 3 2 1 | 144 84 | (-) 14254 | -0.003256 |
|
||
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.004334 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.003955 |
|
||
| 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | 0.003214 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.005069 |
|
||
| 6 3 2 3 | 12 4 1 1 | 96 100 | (-) 16926 | 0.003256 |
|
||
| 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | -0.004742 |
|
||
| 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | 0.003548 |
|
||
| 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | -0.003909 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.004206 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.004180 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.003462 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | 0.012089 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.004249 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.006042 |
|
||
| 1 3 5 3 | 10 3 1 1 | 126 99 | (-) 16786 | 0.007285 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.009122 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.004903 |
|
||
| 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | 0.008439 |
|
||
| 1 3 5 3 | 4 4 1 1 | 120 100 | (-) 16950 | -0.003571 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | -0.006950 |
|
||
| 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | 0.004017 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | 0.004214 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.009107 |
|
||
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | 0.005110 |
|
||
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.004233 |
|
||
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | 0.004134 |
|
||
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | 0.003433 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | 0.004647 |
|
||
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.003993 |
|
||
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | 0.004131 |
|
||
| 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | -0.003701 |
|
||
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.003695 |
|
||
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.003912 |
|
||
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | -0.003842 |
|
||
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.007114 |
|
||
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | -0.003388 |
|
||
| 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | -0.004066 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | 0.007824 |
|
||
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.003793 |
|
||
| 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | 0.004420 |
|
||
| 2 1 5 2 | 3 5 1 1 | 87 50 | (-) 34063 | -0.005196 |
|
||
| 2 1 5 2 | 4 5 1 1 | 88 50 | (-) 34064 | -0.003332 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | 0.003820 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.010581 |
|
||
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | 0.004148 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | -0.009264 |
|
||
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | -0.006353 |
|
||
| 6 4 1 3 | 10 4 1 1 | 10 76 | (-) 36950 | 0.003224 |
|
||
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.003993 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.004214 |
|
||
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.004134 |
|
||
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | -0.003433 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.009107 |
|
||
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.005110 |
|
||
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.004233 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.004647 |
|
||
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.003993 |
|
||
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | -0.004131 |
|
||
| 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | 0.003701 |
|
||
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.003695 |
|
||
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | -0.003912 |
|
||
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.003842 |
|
||
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.007114 |
|
||
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003388 |
|
||
| 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | -0.004066 |
|
||
| 5 4 3 2 | 18 3 1 1 | 74 48 | (-) 46590 | 0.003224 |
|
||
| 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | -0.004420 |
|
||
| 7 1 1 3 | 12 5 3 1 | 44 58 | (-) 47700 | 0.005196 |
|
||
| 7 1 1 3 | 13 5 3 1 | 45 58 | (-) 47701 | 0.003332 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.007824 |
|
||
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.003793 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.003820 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.010581 |
|
||
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | -0.004148 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.009264 |
|
||
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.006353 |
|
||
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.003993 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.004194 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | -0.004916 |
|
||
| 7 4 2 1 | 10 8 1 3 | 34 24 | (-) 55616 | -0.003539 |
|
||
| 6 4 3 1 | 1 8 1 3 | 41 24 | (-) 55623 | -0.004285 |
|
||
| 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | 0.004746 |
|
||
| 4 4 5 1 | 3 8 2 3 | 67 24 | (-) 55649 | -0.005574 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | -0.003830 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | -0.005642 |
|
||
| 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | -0.004064 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | 0.004194 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | 0.004916 |
|
||
| 8 2 1 3 | 2 1 1 1 | 2 40 | (-) 56736 | 0.003539 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 40 | (-) 56743 | 0.004285 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.004206 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | -0.004746 |
|
||
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.003462 |
|
||
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | 0.004249 |
|
||
| 8 2 1 3 | 4 1 3 1 | 20 40 | (-) 56754 | 0.005574 |
|
||
| 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | 0.003830 |
|
||
| 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | 0.005642 |
|
||
| 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | 0.004064 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9616
|
||
|
||
|
||
Printed all single excitations greater than 0.199363
|
||
|
||
|
||
Printed all double excitations greater than 0.003189
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7939 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4379 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3149 % / 1.2472 %
|
||
|
||
||T1||/||T2|| : 7.9382
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 144 | | -0.211243 |
|
||
| 5 1 | 1 3 | 57 | | 0.944941 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.040000 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.040000 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.025067 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.025067 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9706
|
||
|
||
|
||
Printed all single excitations greater than 0.198432
|
||
|
||
|
||
Printed all double excitations greater than 0.024997
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54236
|
||
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 0.3411244295 9.2824679139
|
||
2 0.6610231521 17.9873549630
|
||
3 0.7574487221 20.6112281964
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.121079115874380
|
||
@@ 6 2 -108.801180393267018
|
||
@@ 6 3 -108.704754823250056
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2825 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2393 %
|
||
|
||
Double Excitation Contribution : 5.7607 %
|
||
|
||
||T1||/||T2|| : 4.0446
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 33 | | 0.945144 |
|
||
| 6 1 | 2 3 | 34 | | -0.204572 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.084002 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.133859 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.048100 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9810
|
||
|
||
Printed all single excitations greater than 0.194154
|
||
|
||
Printed all double excitations greater than 0.048003
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9874 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5828 %
|
||
|
||
Double Excitation Contribution : 4.4172 %
|
||
|
||
||T1||/||T2|| : 4.6517
|
||
|
||
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 | 49 | | 0.967097 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 2 | 4 11 1 1 | 104 56 | 9454 | 0.050279 |
|
||
| 6 1 1 1 | 12 22 1 2 | 12 49 | 24524 | 0.044049 |
|
||
| 6 1 1 1 | 4 18 1 3 | 4 72 | 27138 | -0.051354 |
|
||
| 6 1 1 1 | 3 18 2 3 | 19 72 | 27153 | -0.045230 |
|
||
| 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | -0.057792 |
|
||
| 2 1 5 1 | 8 17 1 3 | 92 71 | 27112 | -0.043110 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9745
|
||
|
||
Printed all single excitations greater than 0.195533
|
||
|
||
Printed all double excitations greater than 0.042034
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.6112 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.5086 %
|
||
|
||
Double Excitation Contribution : 7.4914 %
|
||
|
||
||T1||/||T2|| : 3.5141
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 100 | | 0.843910 |
|
||
| 6 1 | 2 3 | 34 | | 0.439719 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 11 22 1 1 | 11 67 | 11231 | 0.096615 |
|
||
| 6 1 2 2 | 5 11 1 1 | 89 56 | 9439 | 0.082958 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.059200 |
|
||
| 3 4 5 1 | 15 4 2 3 | 114 20 | 40358 | 0.069432 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9644
|
||
|
||
Printed all single excitations greater than 0.192363
|
||
|
||
Printed all double excitations greater than 0.054741
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108358
|
||
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 0.2928065720 7.9676721294
|
||
2 0.6505362458 17.7019917262
|
||
3 0.7420400583 20.1919371267
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.169396973367398
|
||
@@ 6 2 -108.811667299577465
|
||
@@ 6 3 -108.720163487008506
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.9677 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7323 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2427 % / 1.0250 %
|
||
|
||
||T1||/||T2|| : 8.8251
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 33 | | 0.962237 |
|
||
| 6 1 | 2 3 | 34 | | -0.233500 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.047917 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.029345 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.026345 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9921
|
||
|
||
|
||
Printed all single excitations greater than 0.198728
|
||
|
||
|
||
Printed all double excitations greater than 0.022518
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7020 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7202 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2685 % / 1.0113 %
|
||
|
||
||T1||/||T2|| : 8.7829
|
||
|
||
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 | 49 | | 0.969291 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | 0.023874 |
|
||
| 6 1 1 1 | 4 18 1 3 | 4 72 | (-) 27138 | 0.024997 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9699
|
||
|
||
|
||
Printed all single excitations greater than 0.198716
|
||
|
||
|
||
Printed all double excitations greater than 0.022625
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.1919 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5762 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2173 % / 2.2065 %
|
||
|
||
||T1||/||T2|| : 6.3449
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 100 | | 0.798421 |
|
||
| 6 1 | 2 3 | 34 | | 0.540417 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 11 22 1 1 | 11 67 | (-) 11231 | 0.042445 |
|
||
| 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | 0.036427 |
|
||
| 6 1 2 2 | 13 12 1 1 | 97 57 | (-) 9617 | -0.035336 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.032768 |
|
||
| 5 1 2 1 | 20 21 1 2 | 68 48 | (-) 24466 | 0.058545 |
|
||
| 3 4 5 1 | 15 4 2 3 | 114 20 | (-) 40358 | 0.040591 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9696
|
||
|
||
|
||
Printed all single excitations greater than 0.197561
|
||
|
||
|
||
Printed all double excitations greater than 0.031137
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54236
|
||
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 0.3411244295 9.2824679139
|
||
2 0.6610231521 17.9873549630
|
||
3 0.7574487221 20.6112281964
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.121079115874380
|
||
@@ 7 2 -108.801180393267018
|
||
@@ 7 3 -108.704754823249928
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2825 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2393 %
|
||
|
||
Double Excitation Contribution : 5.7607 %
|
||
|
||
||T1||/||T2|| : 4.0446
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 33 | | 0.945144 |
|
||
| 7 1 | 2 3 | 34 | | -0.204572 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.133859 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.084002 |
|
||
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.048100 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9810
|
||
|
||
Printed all single excitations greater than 0.194154
|
||
|
||
Printed all double excitations greater than 0.048003
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9874 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5828 %
|
||
|
||
Double Excitation Contribution : 4.4172 %
|
||
|
||
||T1||/||T2|| : 4.6517
|
||
|
||
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 | 57 | | 0.967097 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 14 2 1 | 34 67 | 11254 | 0.050279 |
|
||
| 7 1 1 1 | 12 22 1 2 | 12 49 | 32504 | 0.044049 |
|
||
| 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | -0.057792 |
|
||
| 5 2 3 2 | 4 2 1 1 | 60 83 | 36428 | -0.043110 |
|
||
| 3 2 5 2 | 2 2 1 1 | 86 83 | 36454 | -0.045230 |
|
||
| 3 2 5 2 | 2 2 2 1 | 101 83 | 36469 | -0.051354 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9745
|
||
|
||
Printed all single excitations greater than 0.195533
|
||
|
||
Printed all double excitations greater than 0.042034
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.6112 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.5086 %
|
||
|
||
Double Excitation Contribution : 7.4914 %
|
||
|
||
||T1||/||T2|| : 3.5141
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 100 | | 0.843910 |
|
||
| 7 1 | 2 3 | 34 | | 0.439719 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 11 14 1 1 | 11 67 | 11231 | 0.082958 |
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.059200 |
|
||
| 6 1 2 3 | 5 3 1 1 | 89 56 | 9439 | 0.096615 |
|
||
| 2 4 5 1 | 15 4 1 3 | 99 20 | 21305 | 0.069432 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9644
|
||
|
||
Printed all single excitations greater than 0.192363
|
||
|
||
Printed all double excitations greater than 0.054741
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108358
|
||
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 0.2928065720 7.9676721294
|
||
2 0.6505362458 17.7019917262
|
||
3 0.7420400583 20.1919371267
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.169396973367384
|
||
@@ 7 2 -108.811667299577451
|
||
@@ 7 3 -108.720163487008392
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.9677 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7323 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2427 % / 1.0250 %
|
||
|
||
||T1||/||T2|| : 8.8251
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 33 | | 0.962237 |
|
||
| 7 1 | 2 3 | 34 | | -0.233500 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.029345 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.026345 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.047917 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9921
|
||
|
||
|
||
Printed all single excitations greater than 0.198728
|
||
|
||
|
||
Printed all double excitations greater than 0.022518
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7020 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7202 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2685 % / 1.0113 %
|
||
|
||
||T1||/||T2|| : 8.7829
|
||
|
||
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 | 57 | | 0.969291 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | 0.023874 |
|
||
| 3 2 5 2 | 2 2 2 1 | 101 83 | (-) 36469 | 0.024997 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9699
|
||
|
||
|
||
Printed all single excitations greater than 0.198716
|
||
|
||
|
||
Printed all double excitations greater than 0.022625
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.1919 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5762 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2173 % / 2.2065 %
|
||
|
||
||T1||/||T2|| : 6.3449
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 100 | | 0.798421 |
|
||
| 7 1 | 2 3 | 34 | | 0.540417 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | 0.036427 |
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.032768 |
|
||
| 5 1 1 3 | 19 15 1 1 | 19 68 | (-) 11409 | -0.035336 |
|
||
| 6 1 2 3 | 5 3 1 1 | 89 56 | (-) 9439 | 0.042445 |
|
||
| 2 4 5 1 | 15 4 1 3 | 99 20 | (-) 21305 | 0.040591 |
|
||
| 5 1 3 1 | 27 21 1 2 | 83 48 | (-) 32461 | 0.058545 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9696
|
||
|
||
|
||
Printed all single excitations greater than 0.197561
|
||
|
||
|
||
Printed all double excitations greater than 0.031137
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 49532
|
||
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 0.3593228474 9.7776720550
|
||
2 0.3761124810 10.2345412253
|
||
3 0.8275313080 22.5182723670
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.102880697986819
|
||
@@ 8 2 -109.086091064399653
|
||
@@ 8 3 -108.634672237376861
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.7777 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4511 %
|
||
|
||
Double Excitation Contribution : 2.5489 %
|
||
|
||
||T1||/||T2|| : 6.1833
|
||
|
||
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 | 41 | | 0.677190 |
|
||
| 7 2 | 1 1 | 25 | | -0.677190 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 6 1 1 1 | 6 25 | 4086 | -0.007339 |
|
||
| 5 3 1 2 | 21 1 1 1 | 21 25 | 4101 | 0.007339 |
|
||
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | 0.011171 |
|
||
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.008247 |
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | -0.008255 |
|
||
| 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | 0.007212 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.008175 |
|
||
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.009803 |
|
||
| 7 3 3 2 | 10 11 1 1 | 110 35 | 5890 | 0.007122 |
|
||
| 1 3 5 2 | 4 1 2 1 | 147 25 | 4227 | 0.006574 |
|
||
| 1 3 5 2 | 19 1 2 1 | 162 25 | 4242 | -0.006574 |
|
||
| 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | 0.008847 |
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | -0.017280 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | 0.012691 |
|
||
| 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | 0.011571 |
|
||
| 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | 0.010900 |
|
||
| 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | 0.007796 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.010069 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | -0.019301 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | -0.012397 |
|
||
| 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | 0.010900 |
|
||
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | -0.010182 |
|
||
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | 0.011417 |
|
||
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | 0.008203 |
|
||
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.009803 |
|
||
| 5 2 1 3 | 12 3 2 1 | 40 42 | 7010 | -0.007122 |
|
||
| 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | -0.008847 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | -0.010069 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | 0.019301 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | 0.012397 |
|
||
| 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | -0.010900 |
|
||
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | 0.010182 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.017280 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | -0.012691 |
|
||
| 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | -0.011571 |
|
||
| 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | -0.010900 |
|
||
| 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | -0.007796 |
|
||
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | -0.011417 |
|
||
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | -0.008203 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | 0.008255 |
|
||
| 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | -0.007212 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | -0.008175 |
|
||
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | -0.011171 |
|
||
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.008247 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | 0.008374 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.018022 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | 0.010069 |
|
||
| 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | 0.008261 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.018022 |
|
||
| 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | -0.010069 |
|
||
| 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | 0.008261 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.008800 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | -0.008140 |
|
||
| 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | 0.008416 |
|
||
| 2 3 5 1 | 3 1 2 2 | 102 16 | 13712 | -0.007608 |
|
||
| 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | 0.007161 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | 0.014511 |
|
||
| 2 3 5 1 | 14 2 1 3 | 98 32 | 15532 | 0.008148 |
|
||
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | -0.014511 |
|
||
| 2 3 5 1 | 13 2 2 3 | 112 32 | 15546 | 0.008148 |
|
||
| 5 4 2 2 | 12 5 1 1 | 60 50 | 17546 | 0.010414 |
|
||
| 5 4 2 2 | 13 5 1 1 | 61 50 | 17547 | 0.006652 |
|
||
| 5 4 2 2 | 22 5 1 1 | 70 50 | 17556 | -0.010414 |
|
||
| 5 4 2 2 | 26 5 1 1 | 74 50 | 17560 | -0.006652 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.019190 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | -0.019190 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | -0.012920 |
|
||
| 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | -0.012920 |
|
||
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | -0.008610 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | -0.008374 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.018022 |
|
||
| 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | -0.010069 |
|
||
| 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | 0.008261 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.018022 |
|
||
| 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | -0.010069 |
|
||
| 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | -0.008261 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | -0.014511 |
|
||
| 7 2 1 1 | 11 3 1 3 | 11 33 | 28327 | -0.008148 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | -0.008800 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | 0.008140 |
|
||
| 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | -0.008416 |
|
||
| 3 2 5 1 | 3 1 2 2 | 102 16 | 26480 | 0.007608 |
|
||
| 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | -0.007161 |
|
||
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | -0.014511 |
|
||
| 3 2 5 1 | 5 2 2 3 | 104 32 | 28306 | 0.008148 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | 0.019190 |
|
||
| 7 1 1 2 | 14 13 3 1 | 46 58 | 31212 | -0.010414 |
|
||
| 8 1 2 2 | 2 13 1 1 | 50 58 | 31216 | -0.006652 |
|
||
| 5 1 3 2 | 15 13 1 1 | 71 58 | 31237 | -0.010414 |
|
||
| 5 1 3 2 | 16 13 1 1 | 72 58 | 31238 | -0.006652 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | 0.012920 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.019190 |
|
||
| 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | -0.012920 |
|
||
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | 0.008610 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.009803 |
|
||
| 8 1 1 1 | 2 3 2 3 | 10 57 | 41478 | -0.007122 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | 0.010436 |
|
||
| 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | -0.010900 |
|
||
| 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | 0.007572 |
|
||
| 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | 0.010110 |
|
||
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | -0.008618 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | 0.013026 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | 0.007283 |
|
||
| 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | -0.008847 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | -0.008689 |
|
||
| 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | -0.008858 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.011417 |
|
||
| 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | -0.008203 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | -0.010169 |
|
||
| 6 1 3 1 | 7 8 1 3 | 47 62 | 41875 | -0.007052 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | 0.017046 |
|
||
| 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | 0.010900 |
|
||
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.009958 |
|
||
| 4 1 5 1 | 2 5 1 3 | 58 59 | 41670 | 0.006648 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.007975 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.009803 |
|
||
| 8 2 1 2 | 2 13 3 1 | 18 94 | 44150 | -0.007122 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | -0.017046 |
|
||
| 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | -0.010900 |
|
||
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.009958 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | -0.007283 |
|
||
| 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | -0.008847 |
|
||
| 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | 0.008858 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.011417 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | -0.010436 |
|
||
| 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | 0.010900 |
|
||
| 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | -0.007572 |
|
||
| 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | -0.008203 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | 0.010169 |
|
||
| 4 2 5 2 | 2 15 2 1 | 66 96 | 44342 | -0.006648 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | -0.013026 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | 0.008689 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.007975 |
|
||
| 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | -0.010110 |
|
||
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | 0.008618 |
|
||
| 7 3 2 3 | 16 3 1 1 | 40 99 | 44532 | 0.007052 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9659
|
||
|
||
Printed all single excitations greater than 0.197435
|
||
|
||
Printed all double excitations greater than 0.006386
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.2345 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4259 %
|
||
|
||
Double Excitation Contribution : 3.5741 %
|
||
|
||
||T1||/||T2|| : 5.1942
|
||
|
||
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 | 41 | | 0.676667 |
|
||
| 7 2 | 1 1 | 25 | | 0.676667 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.055357 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.039251 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.055357 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.039251 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9618
|
||
|
||
Printed all single excitations greater than 0.196393
|
||
|
||
Printed all double excitations greater than 0.037810
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.5183 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.5425 %
|
||
|
||
Double Excitation Contribution : 6.4575 %
|
||
|
||
||T1||/||T2|| : 3.8060
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 2 1 | 42 | | 0.663481 |
|
||
| 7 2 | 2 1 | 26 | | 0.663383 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.058270 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | -0.058264 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | -0.064783 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | -0.054387 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | -0.054393 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | -0.064789 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9494
|
||
|
||
Printed all single excitations greater than 0.193435
|
||
|
||
Printed all double excitations greater than 0.050823
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 98992
|
||
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 0.3193635042 8.6903230143
|
||
2 0.3533419970 9.6149248368
|
||
3 0.8202616863 22.3204558986
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.142840041190851
|
||
@@ 8 2 -109.108861548389697
|
||
@@ 8 3 -108.641941859052196
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6903 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3645 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1032 % / 0.5323 %
|
||
|
||
||T1||/||T2|| : 12.5040
|
||
|
||
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 | 41 | | 0.678690 |
|
||
| 7 2 | 1 1 | 25 | | 0.678690 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 6 1 1 1 | 6 25 | (-) 4086 | 0.003712 |
|
||
| 5 3 1 2 | 21 1 1 1 | 21 25 | (-) 4101 | 0.003712 |
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | -0.005201 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | 0.004215 |
|
||
| 1 3 5 2 | 4 1 2 1 | 147 25 | (-) 4227 | -0.003435 |
|
||
| 1 3 5 2 | 19 1 2 1 | 162 25 | (-) 4242 | -0.003435 |
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.004978 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | -0.006037 |
|
||
| 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | -0.004546 |
|
||
| 1 3 5 2 | 13 11 1 1 | 129 35 | (-) 5909 | -0.003246 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.008323 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | -0.007427 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | -0.006400 |
|
||
| 1 3 5 2 | 1 11 2 1 | 144 35 | (-) 5924 | -0.004349 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.004210 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.008323 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | -0.003461 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | -0.007427 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | -0.004249 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | -0.006400 |
|
||
| 5 2 1 3 | 3 3 3 1 | 59 42 | (-) 7029 | -0.004349 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.004978 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | -0.006037 |
|
||
| 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | -0.004546 |
|
||
| 5 2 1 3 | 18 3 3 1 | 74 42 | (-) 7044 | -0.003246 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | -0.005201 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | 0.004215 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.004213 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.009108 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.005110 |
|
||
| 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.004233 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | 0.004134 |
|
||
| 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | 0.003432 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004647 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.003992 |
|
||
| 8 3 3 1 | 6 2 1 3 | 82 32 | (-) 15516 | -0.004133 |
|
||
| 2 3 5 1 | 3 1 2 2 | 102 16 | (-) 13712 | 0.003700 |
|
||
| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | -0.003695 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.007111 |
|
||
| 2 3 5 1 | 14 2 1 3 | 98 32 | (-) 15532 | -0.004066 |
|
||
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | -0.003916 |
|
||
| 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | 0.003838 |
|
||
| 2 3 5 1 | 9 2 2 3 | 108 32 | (-) 15542 | 0.003388 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.007822 |
|
||
| 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | 0.003792 |
|
||
| 6 4 1 2 | 14 5 3 1 | 46 50 | (+) 17532 | -0.004420 |
|
||
| 5 4 2 2 | 22 5 1 1 | 70 50 | (-) 17556 | -0.005197 |
|
||
| 5 4 2 2 | 26 5 1 1 | 74 50 | (-) 17560 | -0.003332 |
|
||
| 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | -0.003224 |
|
||
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.003820 |
|
||
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | 0.010582 |
|
||
| 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | -0.004148 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.003829 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.009264 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.006353 |
|
||
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | 0.003993 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.004213 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | -0.004134 |
|
||
| 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | -0.003432 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.009108 |
|
||
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.005110 |
|
||
| 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.004233 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.007111 |
|
||
| 7 2 1 1 | 11 3 1 3 | 11 33 | (-) 28327 | -0.004066 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004647 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.003992 |
|
||
| 5 2 3 1 | 26 2 1 3 | 82 32 | (-) 28284 | -0.004133 |
|
||
| 3 2 5 1 | 3 1 2 2 | 102 16 | (-) 26480 | 0.003700 |
|
||
| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | -0.003695 |
|
||
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | -0.003916 |
|
||
| 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | 0.003838 |
|
||
| 3 2 5 1 | 1 2 2 3 | 100 32 | (-) 28302 | 0.003388 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.009264 |
|
||
| 7 1 1 2 | 14 13 2 1 | 30 58 | (+) 31196 | -0.004420 |
|
||
| 7 1 1 2 | 14 13 3 1 | 46 58 | (-) 31212 | 0.005197 |
|
||
| 8 1 2 2 | 2 13 1 1 | 50 58 | (-) 31216 | 0.003332 |
|
||
| 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | 0.003224 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.006353 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.007822 |
|
||
| 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | 0.003792 |
|
||
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.003820 |
|
||
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | 0.010582 |
|
||
| 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | -0.004148 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.003829 |
|
||
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | 0.003993 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.004194 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.004917 |
|
||
| 8 1 1 1 | 2 3 2 3 | 10 57 | (-) 41478 | -0.003539 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | 0.004610 |
|
||
| 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.005575 |
|
||
| 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | 0.003483 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | 0.006079 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | 0.003213 |
|
||
| 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | -0.004285 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | -0.004074 |
|
||
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.004333 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.005643 |
|
||
| 6 1 3 1 | 11 4 1 3 | 51 58 | (-) 41591 | -0.004063 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | -0.005071 |
|
||
| 6 1 3 1 | 7 8 1 3 | 47 62 | (-) 41875 | -0.003442 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.005541 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | 0.006107 |
|
||
| 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | 0.003491 |
|
||
| 4 1 5 1 | 2 5 1 3 | 58 59 | (-) 41670 | 0.003256 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.003955 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.004194 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.004917 |
|
||
| 8 2 1 2 | 2 13 3 1 | 18 94 | (-) 44150 | 0.003539 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.005541 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.006107 |
|
||
| 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | 0.003491 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | 0.003213 |
|
||
| 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | 0.004285 |
|
||
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.004333 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.005643 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.004210 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | 0.003461 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | 0.004610 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.004249 |
|
||
| 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.005575 |
|
||
| 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | 0.003483 |
|
||
| 4 2 5 2 | 3 14 1 1 | 59 95 | (-) 44263 | 0.004063 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | -0.005071 |
|
||
| 4 2 5 2 | 2 15 2 1 | 66 96 | (-) 44342 | 0.003256 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | 0.006078 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | -0.004074 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.003955 |
|
||
| 7 3 2 3 | 16 3 1 1 | 40 99 | (-) 44532 | -0.003442 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9615
|
||
|
||
|
||
Printed all single excitations greater than 0.199363
|
||
|
||
|
||
Printed all double excitations greater than 0.003189
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.6149 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9910 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1266 % / 0.8824 %
|
||
|
||
||T1||/||T2|| : 9.9049
|
||
|
||
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 | 41 | | 0.682059 |
|
||
| 7 2 | 1 1 | 25 | | -0.682059 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.027856 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | 0.027856 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9654
|
||
|
||
|
||
Printed all single excitations greater than 0.198988
|
||
|
||
|
||
Printed all double excitations greater than 0.020090
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.3205 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2176 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2358 % / 1.5466 %
|
||
|
||
||T1||/||T2|| : 7.4232
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 2 1 | 42 | | 0.671644 |
|
||
| 7 2 | 2 1 | 26 | | 0.671579 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | -0.027206 |
|
||
| 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | -0.027209 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9506
|
||
|
||
|
||
Printed all single excitations greater than 0.198210
|
||
|
||
|
||
Printed all double excitations greater than 0.026701
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 167
|
||
Number of t2 amplitudes : 59442
|
||
Total number of amplitudes in ccsd : 59609
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -109.4622035453500928
|
||
Iter. 1: Coupled cluster CC3 energy : -109.4867444601146076
|
||
Iter. 2: Coupled cluster CC3 energy : -109.4844145838466716
|
||
Iter. 3: Coupled cluster CC3 energy : -109.4851798058986105
|
||
Iter. 4: Coupled cluster CC3 energy : -109.4852451668216986
|
||
Iter. 5: Coupled cluster CC3 energy : -109.4852559803457268
|
||
Iter. 6: Coupled cluster CC3 energy : -109.4852623525786441
|
||
Iter. 7: Coupled cluster CC3 energy : -109.4852649973038723
|
||
Iter. 8: Coupled cluster CC3 energy : -109.4852651852265097
|
||
Iter. 9: Coupled cluster CC3 energy : -109.4852652752245064
|
||
Iter. 10: Coupled cluster CC3 energy : -109.4852652923434562
|
||
Iter. 11: Coupled cluster CC3 energy : -109.4852653078697955
|
||
Iter. 12: Coupled cluster CC3 energy : -109.4852653091247987
|
||
|
||
CC3 energy converged to within 0.10D-07 is -109.485265309125
|
||
Final 2-norm of the CC vector function: 4.22672567D-08
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.9881250998
|
||
|
||
Total RSTAR energy: -109.4622035454
|
||
|
||
Total CC3 energy: -109.4852653091
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 59609
|
||
Converging for 3 roots.
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.677635
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5817646531 15.8306214962
|
||
2 0.6465212220 17.5927373712
|
||
3 0.6652319552 18.1018823224
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.903500655991849
|
||
@@ 1 2 -108.838744087144732
|
||
@@ 1 3 -108.820033353898452
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8306 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.2140 %
|
||
|
||
Double Excitation Contribution : 8.7860 %
|
||
|
||
||T1||/||T2|| : 3.2221
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.936439 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | 0.067028 |
|
||
| 6 1 5 2 | 1 1 2 1 | 97 46 | 18730 | 0.063301 |
|
||
| 7 1 5 3 | 1 1 2 1 | 97 54 | 25066 | 0.063301 |
|
||
| 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.107799 |
|
||
| 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.107799 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9553
|
||
|
||
Printed all single excitations greater than 0.191012
|
||
|
||
Printed all double excitations greater than 0.059282
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5927 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 30.9381 %
|
||
|
||
Double Excitation Contribution : 69.0619 %
|
||
|
||
||T1||/||T2|| : 0.6693
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 3 | 56 | | 0.308735 |
|
||
| 2 2 | 1 1 | 82 | | -0.278527 |
|
||
| 3 3 | 1 1 | 97 | | -0.278527 |
|
||
| 5 5 | 1 2 | 140 | | 0.211291 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.280461 |
|
||
| 6 6 2 2 | 2 1 1 1 | 86 85 | 32909 | 0.171120 |
|
||
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.280461 |
|
||
| 7 7 3 3 | 2 1 1 1 | 102 101 | 34421 | 0.171120 |
|
||
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | -0.584891 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9236
|
||
|
||
Printed all single excitations greater than 0.111244
|
||
|
||
Printed all double excitations greater than 0.166207
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1019 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.6539 %
|
||
|
||
Double Excitation Contribution : 7.3461 %
|
||
|
||
||T1||/||T2|| : 3.5514
|
||
|
||
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 | 82 | | 0.676768 |
|
||
| 3 3 | 1 1 | 97 | | -0.676768 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.081649 |
|
||
| 6 6 2 2 | 2 1 1 1 | 86 85 | 32909 | -0.088295 |
|
||
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.081649 |
|
||
| 7 7 3 3 | 2 1 1 1 | 102 101 | 34421 | 0.088295 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9721
|
||
|
||
Printed all single excitations greater than 0.192514
|
||
|
||
Printed all double excitations greater than 0.054207
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.665232
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.581794 15.831428
|
||
2 0.646785 17.599909
|
||
3 0.665308 18.103944
|
||
|
||
Converged root to diff. -0.000076 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -108.819957581601955
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8314 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.2310 %
|
||
|
||
Double Excitation Contribution : 8.7690 %
|
||
|
||
||T1||/||T2|| : 3.2255
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.936540 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | 0.066941 |
|
||
| 6 1 5 2 | 1 1 2 1 | 97 46 | 18730 | 0.063243 |
|
||
| 7 1 5 3 | 1 1 2 1 | 97 54 | 25066 | 0.063243 |
|
||
| 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.107707 |
|
||
| 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.107707 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9554
|
||
|
||
Printed all single excitations greater than 0.191030
|
||
|
||
Printed all double excitations greater than 0.059225
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5999 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 31.2795 %
|
||
|
||
Double Excitation Contribution : 68.7205 %
|
||
|
||
||T1||/||T2|| : 0.6747
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 3 | 56 | | 0.310959 |
|
||
| 2 2 | 1 1 | 82 | | -0.279989 |
|
||
| 3 3 | 1 1 | 97 | | -0.279989 |
|
||
| 5 5 | 1 2 | 140 | | 0.212588 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.279695 |
|
||
| 6 6 2 2 | 2 1 1 1 | 86 85 | 32909 | 0.170843 |
|
||
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.279695 |
|
||
| 7 7 3 3 | 2 1 1 1 | 102 101 | 34421 | 0.170843 |
|
||
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | -0.583114 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9239
|
||
|
||
Printed all single excitations greater than 0.111856
|
||
|
||
Printed all double excitations greater than 0.165796
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1039 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.6593 %
|
||
|
||
Double Excitation Contribution : 7.3407 %
|
||
|
||
||T1||/||T2|| : 3.5528
|
||
|
||
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 | 82 | | 0.676787 |
|
||
| 3 3 | 1 1 | 97 | | -0.676787 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.081624 |
|
||
| 6 6 2 2 | 2 1 1 1 | 86 85 | 32909 | -0.088275 |
|
||
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.081624 |
|
||
| 7 7 3 3 | 2 1 1 1 | 102 101 | 34421 | 0.088275 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9721
|
||
|
||
Printed all single excitations greater than 0.192519
|
||
|
||
Printed all double excitations greater than 0.054187
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.646785
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.581835 15.832534
|
||
2 0.647170 17.610403
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.647170
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.581835 15.832529
|
||
2 0.647163 17.610190
|
||
|
||
Converged root to diff. 0.000008 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -108.838102696785626
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8325 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.2579 %
|
||
|
||
Double Excitation Contribution : 8.7421 %
|
||
|
||
||T1||/||T2|| : 3.2309
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.936703 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | 0.066811 |
|
||
| 6 1 5 2 | 1 1 2 1 | 97 46 | 18730 | 0.063136 |
|
||
| 7 1 5 3 | 1 1 2 1 | 97 54 | 25066 | 0.063136 |
|
||
| 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.107556 |
|
||
| 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.107556 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9555
|
||
|
||
Printed all single excitations greater than 0.191058
|
||
|
||
Printed all double excitations greater than 0.059134
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6102 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 31.7918 %
|
||
|
||
Double Excitation Contribution : 68.2082 %
|
||
|
||
||T1||/||T2|| : 0.6827
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 3 | 56 | | 0.314375 |
|
||
| 2 2 | 1 1 | 82 | | -0.282094 |
|
||
| 3 3 | 1 1 | 97 | | -0.282094 |
|
||
| 5 5 | 1 2 | 140 | | 0.214531 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.278552 |
|
||
| 6 6 2 2 | 2 1 1 1 | 86 85 | 32909 | 0.170427 |
|
||
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.278552 |
|
||
| 7 7 3 3 | 2 1 1 1 | 102 101 | 34421 | 0.170427 |
|
||
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | -0.580433 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9242
|
||
|
||
Printed all single excitations greater than 0.112768
|
||
|
||
Printed all double excitations greater than 0.165177
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.581835
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.581990 15.836757
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.581990
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.581990 15.836755
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -108.903275249513470
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8368 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.3490 %
|
||
|
||
Double Excitation Contribution : 8.6510 %
|
||
|
||
||T1||/||T2|| : 3.2495
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.937246 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | 0.066396 |
|
||
| 6 1 5 2 | 1 1 2 1 | 97 46 | 18730 | 0.062825 |
|
||
| 7 1 5 3 | 1 1 2 1 | 97 54 | 25066 | 0.062825 |
|
||
| 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.107088 |
|
||
| 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.107088 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9559
|
||
|
||
Printed all single excitations greater than 0.191153
|
||
|
||
Printed all double excitations greater than 0.058825
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 119051
|
||
Converging for 3 roots.
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.668228
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5440903466 14.8054514671
|
||
2 0.6504310338 17.6991287627
|
||
3 0.6616376771 18.0040770407
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.941174962494031
|
||
@@ 1 2 -108.834834275328163
|
||
@@ 1 3 -108.823627631976294
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.8055 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9931 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4754 % / 1.5315 %
|
||
|
||
||T1||/||T2|| : 6.9877
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.955056 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.050822 |
|
||
| 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.050822 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9578
|
||
|
||
|
||
Printed all single excitations greater than 0.197983
|
||
|
||
|
||
Printed all double excitations greater than 0.028333
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6991 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4177 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5792 % / 1.0031 %
|
||
|
||
||T1||/||T2|| : 7.8866
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 3 | 56 | | -0.252547 |
|
||
| 2 2 | 1 1 | 82 | | -0.644193 |
|
||
| 3 3 | 1 1 | 97 | | -0.644193 |
|
||
| 5 5 | 1 2 | 140 | | -0.212958 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | 0.032013 |
|
||
| 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | -0.032346 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9701
|
||
|
||
|
||
Printed all single excitations greater than 0.198411
|
||
|
||
|
||
Printed all double excitations greater than 0.025158
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.0041 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9172 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3358 % / 1.7470 %
|
||
|
||
||T1||/||T2|| : 6.8565
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 3 | 56 | | -0.806059 |
|
||
| 2 2 | 1 1 | 82 | | 0.242330 |
|
||
| 3 3 | 1 1 | 97 | | 0.242330 |
|
||
| 5 5 | 1 2 | 140 | | -0.440928 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 2 1 2 1 | 145 85 | (-) 39694 | 0.036733 |
|
||
| 1 7 5 3 | 2 1 2 1 | 145 101 | (-) 39710 | 0.036733 |
|
||
| 5 6 2 1 | 1 1 1 3 | 49 33 | (-) 44913 | 0.034729 |
|
||
| 5 7 3 1 | 1 1 1 3 | 57 33 | (-) 51888 | 0.034729 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9832
|
||
|
||
|
||
Printed all single excitations greater than 0.197906
|
||
|
||
|
||
Printed all double excitations greater than 0.028864
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.661638
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.544083 14.805257
|
||
2 0.650451 17.699670
|
||
3 0.661652 18.004475
|
||
|
||
Converged root to diff. -0.000015 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -108.823612994939850
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.8053 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9931 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4754 % / 1.5316 %
|
||
|
||
||T1||/||T2|| : 6.9876
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.955068 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.050823 |
|
||
| 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.050823 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9578
|
||
|
||
|
||
Printed all single excitations greater than 0.197983
|
||
|
||
|
||
Printed all double excitations greater than 0.028333
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6997 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4175 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5791 % / 1.0034 %
|
||
|
||
||T1||/||T2|| : 7.8861
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 3 | 56 | | -0.253157 |
|
||
| 2 2 | 1 1 | 82 | | -0.644020 |
|
||
| 3 3 | 1 1 | 97 | | -0.644020 |
|
||
| 5 5 | 1 2 | 140 | | -0.213298 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | 0.032005 |
|
||
| 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | -0.032334 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9701
|
||
|
||
|
||
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 : 18.0045 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9183 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3357 % / 1.7460 %
|
||
|
||
||T1||/||T2|| : 6.8583
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 3 | 56 | | -0.805882 |
|
||
| 2 2 | 1 1 | 82 | | 0.242773 |
|
||
| 3 3 | 1 1 | 97 | | 0.242773 |
|
||
| 5 5 | 1 2 | 140 | | -0.440777 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 2 1 2 1 | 145 85 | (-) 39694 | 0.036715 |
|
||
| 1 7 5 3 | 2 1 2 1 | 145 101 | (-) 39710 | 0.036715 |
|
||
| 5 6 2 1 | 1 1 1 3 | 49 33 | (-) 44913 | 0.034718 |
|
||
| 5 7 3 1 | 1 1 1 3 | 57 33 | (-) 51888 | 0.034718 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9832
|
||
|
||
|
||
Printed all single excitations greater than 0.197907
|
||
|
||
|
||
Printed all double excitations greater than 0.028856
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.650451
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.544121 14.806282
|
||
2 0.650522 17.701609
|
||
|
||
Converged root to diff. -0.000071 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -108.834743119011407
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.8063 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9959 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4746 % / 1.5295 %
|
||
|
||
||T1||/||T2|| : 6.9927
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.955092 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.050780 |
|
||
| 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.050780 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9578
|
||
|
||
|
||
Printed all single excitations greater than 0.197986
|
||
|
||
|
||
Printed all double excitations greater than 0.028313
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7016 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4197 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5783 % / 1.0020 %
|
||
|
||
||T1||/||T2|| : 7.8916
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 3 | 56 | | -0.253160 |
|
||
| 2 2 | 1 1 | 82 | | -0.644007 |
|
||
| 3 3 | 1 1 | 97 | | -0.644007 |
|
||
| 5 5 | 1 2 | 140 | | -0.213342 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | 0.031969 |
|
||
| 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | -0.032313 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9701
|
||
|
||
|
||
Printed all single excitations greater than 0.198413
|
||
|
||
|
||
Printed all double excitations greater than 0.025142
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.544121
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.544333 14.812042
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.544333
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.544333 14.812047
|
||
|
||
Converged root to diff. -0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -108.940932578517945
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.8120 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0165 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4697 % / 1.5138 %
|
||
|
||
||T1||/||T2|| : 7.0296
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.955297 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.050446 |
|
||
| 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.050446 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9580
|
||
|
||
|
||
Printed all single excitations greater than 0.198007
|
||
|
||
|
||
Printed all double excitations greater than 0.028168
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54244
|
||
Converging for 3 roots.
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.640407
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4872651751 13.2591598922
|
||
2 0.6067079252 16.5093624557
|
||
3 0.6333986345 17.2356536011
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.998000134010127
|
||
@@ 2 2 -108.878557383929689
|
||
@@ 2 3 -108.851866674638899
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2592 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 76.5737 %
|
||
|
||
Double Excitation Contribution : 23.4263 %
|
||
|
||
||T1||/||T2|| : 1.8080
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 97 | | 0.850705 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.333061 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.176687 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.165356 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9451
|
||
|
||
Printed all single excitations greater than 0.175013
|
||
|
||
Printed all double excitations greater than 0.096802
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5094 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9327 %
|
||
|
||
Double Excitation Contribution : 5.0673 %
|
||
|
||
||T1||/||T2|| : 4.3283
|
||
|
||
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 | 46 | | 0.959885 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 21 14 1 3 | 66 68 | 7570 | 0.045890 |
|
||
| 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.076573 |
|
||
| 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | -0.056243 |
|
||
| 2 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.053100 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9671
|
||
|
||
Printed all single excitations greater than 0.194867
|
||
|
||
Printed all double excitations greater than 0.045021
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2357 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.3878 %
|
||
|
||
Double Excitation Contribution : 8.6122 %
|
||
|
||
||T1||/||T2|| : 3.2575
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 31 | | 0.940532 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.080929 |
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.073668 |
|
||
| 6 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.099032 |
|
||
| 5 1 2 5 | 11 6 1 2 | 59 149 | 43475 | 0.101492 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9574
|
||
|
||
Printed all single excitations greater than 0.191194
|
||
|
||
Printed all double excitations greater than 0.058693
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.633399
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.487304 13.260218
|
||
2 0.606747 16.510434
|
||
3 0.633417 17.236149
|
||
|
||
Converged root to diff. -0.000018 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -108.851848467877105
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2602 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 76.5991 %
|
||
|
||
Double Excitation Contribution : 23.4009 %
|
||
|
||
||T1||/||T2|| : 1.8092
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 97 | | 0.850854 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.332856 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.176556 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.165259 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9451
|
||
|
||
Printed all single excitations greater than 0.175042
|
||
|
||
Printed all double excitations greater than 0.096749
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5104 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9327 %
|
||
|
||
Double Excitation Contribution : 5.0673 %
|
||
|
||
||T1||/||T2|| : 4.3283
|
||
|
||
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 | 46 | | 0.959862 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 21 14 1 3 | 66 68 | 7570 | 0.045894 |
|
||
| 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.076571 |
|
||
| 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | -0.056242 |
|
||
| 2 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.053098 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9671
|
||
|
||
Printed all single excitations greater than 0.194867
|
||
|
||
Printed all double excitations greater than 0.045021
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2361 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.3946 %
|
||
|
||
Double Excitation Contribution : 8.6054 %
|
||
|
||
||T1||/||T2|| : 3.2589
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 31 | | 0.940554 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.080885 |
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.073589 |
|
||
| 6 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.098988 |
|
||
| 5 1 2 5 | 11 6 1 2 | 59 149 | 43475 | 0.101448 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9574
|
||
|
||
Printed all single excitations greater than 0.191201
|
||
|
||
Printed all double excitations greater than 0.058670
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.606747
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.487456 13.264360
|
||
2 0.606926 16.515295
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.606926
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.487455 13.264334
|
||
2 0.606925 16.515269
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -108.878340335534560
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2643 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 76.7162 %
|
||
|
||
Double Excitation Contribution : 23.2838 %
|
||
|
||
||T1||/||T2|| : 1.8152
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 97 | | 0.851529 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.331868 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.176038 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.164664 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9452
|
||
|
||
Printed all single excitations greater than 0.175176
|
||
|
||
Printed all double excitations greater than 0.096507
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5153 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9463 %
|
||
|
||
Double Excitation Contribution : 5.0537 %
|
||
|
||
||T1||/||T2|| : 4.3345
|
||
|
||
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 | 46 | | 0.959926 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 21 14 1 3 | 66 68 | 7570 | 0.045806 |
|
||
| 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.076422 |
|
||
| 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | -0.056104 |
|
||
| 2 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.052945 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9671
|
||
|
||
Printed all single excitations greater than 0.194881
|
||
|
||
Printed all double excitations greater than 0.044961
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.487455
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.488097 13.281797
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.488097
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.488094 13.281712
|
||
|
||
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 -108.997171345841807
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2817 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 77.1982 %
|
||
|
||
Double Excitation Contribution : 22.8018 %
|
||
|
||
||T1||/||T2|| : 1.8400
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 97 | | 0.854300 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.327836 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.174008 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.162111 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9454
|
||
|
||
Printed all single excitations greater than 0.175725
|
||
|
||
Printed all double excitations greater than 0.095502
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108376
|
||
Converging for 3 roots.
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.634247
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4111511904 11.1879930103
|
||
2 0.5886876964 16.0190070858
|
||
3 0.6193237741 16.8526571678
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -109.074114118725987
|
||
@@ 2 2 -108.896577612748459
|
||
@@ 2 3 -108.865941535008275
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1880 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0016 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3175 % / 2.6809 %
|
||
|
||
||T1||/||T2|| : 5.6878
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 97 | | 0.950754 |
|
||
| 6 5 | 2 2 | 98 | | -0.233368 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.045399 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.037813 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.096797 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.054374 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9870
|
||
|
||
|
||
Printed all single excitations greater than 0.196979
|
||
|
||
|
||
Printed all double excitations greater than 0.034632
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0190 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5616 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3442 % / 1.0942 %
|
||
|
||
||T1||/||T2|| : 8.2777
|
||
|
||
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 | 46 | | 0.933438 |
|
||
| 2 1 | 1 3 | 31 | | -0.271017 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 1 | 12 14 2 3 | 108 68 | (-) 7612 | 0.027410 |
|
||
| 2 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.029396 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9728
|
||
|
||
|
||
Printed all single excitations greater than 0.198556
|
||
|
||
|
||
Printed all double excitations greater than 0.023987
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8527 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.1295 %
|
||
|
||
Double Excitation Contribution (+/-): 2.5278 % / 13.3427 %
|
||
|
||
||T1||/||T2|| : 2.3024
|
||
|
||
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 | 46 | | 0.260535 |
|
||
| 2 1 | 1 3 | 31 | | 0.869776 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.229399 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.137062 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.200518 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9675
|
||
|
||
|
||
Printed all single excitations greater than 0.183444
|
||
|
||
|
||
Printed all double excitations greater than 0.079676
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.619324
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.411183 11.188849
|
||
2 0.588773 16.021324
|
||
3 0.619522 16.858059
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.619522
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.411183 11.188858
|
||
2 0.588772 16.021305
|
||
3 0.619522 16.858045
|
||
|
||
Converged root to diff. 0.000000 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -108.865743523086664
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1889 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0077 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3169 % / 2.6755 %
|
||
|
||
||T1||/||T2|| : 5.6937
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 97 | | 0.950789 |
|
||
| 6 5 | 2 2 | 98 | | -0.233358 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.045355 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.037751 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.096664 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.054289 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9870
|
||
|
||
|
||
Printed all single excitations greater than 0.196985
|
||
|
||
|
||
Printed all double excitations greater than 0.034597
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0213 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5634 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3438 % / 1.0928 %
|
||
|
||
||T1||/||T2|| : 8.2830
|
||
|
||
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 | 46 | | 0.933279 |
|
||
| 2 1 | 1 3 | 31 | | -0.271611 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 1 | 12 14 2 3 | 108 68 | (-) 7612 | 0.027379 |
|
||
| 2 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.029365 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9728
|
||
|
||
|
||
Printed all single excitations greater than 0.198558
|
||
|
||
|
||
Printed all double excitations greater than 0.023972
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8580 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.5198 %
|
||
|
||
Double Excitation Contribution (+/-): 2.4534 % / 13.0268 %
|
||
|
||
||T1||/||T2|| : 2.3366
|
||
|
||
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 | 46 | | 0.261368 |
|
||
| 2 1 | 1 3 | 31 | | 0.871751 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.226269 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.134672 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.197446 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9678
|
||
|
||
|
||
Printed all single excitations greater than 0.183869
|
||
|
||
|
||
Printed all double excitations greater than 0.078690
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.588772
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.411256 11.190847
|
||
2 0.588943 16.025959
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.588943
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.411256 11.190854
|
||
2 0.588943 16.025943
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -108.896322723017548
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1909 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0218 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3160 % / 2.6622 %
|
||
|
||
||T1||/||T2|| : 5.7077
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 97 | | 0.950870 |
|
||
| 6 5 | 2 2 | 98 | | -0.233321 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.045234 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.037663 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.096318 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.054072 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9870
|
||
|
||
|
||
Printed all single excitations greater than 0.196999
|
||
|
||
|
||
Printed all double excitations greater than 0.034515
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0259 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5682 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3430 % / 1.0888 %
|
||
|
||
||T1||/||T2|| : 8.2972
|
||
|
||
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 | 46 | | 0.932996 |
|
||
| 2 1 | 1 3 | 31 | | -0.272676 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 1 | 12 14 2 3 | 108 68 | (-) 7612 | 0.027313 |
|
||
| 2 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.029264 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9728
|
||
|
||
|
||
Printed all single excitations greater than 0.198563
|
||
|
||
|
||
Printed all double excitations greater than 0.023931
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.411256
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.411653 11.201641
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.411653
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.411653 11.201655
|
||
|
||
Converged root to diff. -0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -109.073612042326275
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2017 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0942 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3116 % / 2.5943 %
|
||
|
||
||T1||/||T2|| : 5.7804
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 97 | | 0.951294 |
|
||
| 6 5 | 2 2 | 98 | | -0.233119 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.044721 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.037246 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.094570 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.052863 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9871
|
||
|
||
|
||
Printed all single excitations greater than 0.197073
|
||
|
||
|
||
Printed all double excitations greater than 0.034093
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54244
|
||
Converging for 3 roots.
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.640407
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4872651751 13.2591598922
|
||
2 0.6067079252 16.5093624557
|
||
3 0.6333986345 17.2356536011
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.998000134010141
|
||
@@ 3 2 -108.878557383929703
|
||
@@ 3 3 -108.851866674638316
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2592 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 76.5737 %
|
||
|
||
Double Excitation Contribution : 23.4263 %
|
||
|
||
||T1||/||T2|| : 1.8080
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 97 | | 0.850705 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.176687 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.333061 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.165356 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9451
|
||
|
||
Printed all single excitations greater than 0.175013
|
||
|
||
Printed all double excitations greater than 0.096802
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5094 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9327 %
|
||
|
||
Double Excitation Contribution : 5.0673 %
|
||
|
||
||T1||/||T2|| : 4.3283
|
||
|
||
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 | 54 | | 0.959885 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 5 26 1 3 | 58 80 | 8906 | 0.045890 |
|
||
| 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | -0.056243 |
|
||
| 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.076573 |
|
||
| 3 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.053100 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9671
|
||
|
||
Printed all single excitations greater than 0.194867
|
||
|
||
Printed all double excitations greater than 0.045021
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2357 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.3878 %
|
||
|
||
Double Excitation Contribution : 8.6122 %
|
||
|
||
||T1||/||T2|| : 3.2575
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 31 | | 0.940532 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.080929 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.073668 |
|
||
| 7 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.101492 |
|
||
| 5 1 3 5 | 3 6 1 2 | 59 149 | 43475 | 0.099032 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9574
|
||
|
||
Printed all single excitations greater than 0.191194
|
||
|
||
Printed all double excitations greater than 0.058693
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.633399
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.487304 13.260218
|
||
2 0.606747 16.510434
|
||
3 0.633417 17.236149
|
||
|
||
Converged root to diff. -0.000018 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -108.851848467876522
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2602 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 76.5991 %
|
||
|
||
Double Excitation Contribution : 23.4009 %
|
||
|
||
||T1||/||T2|| : 1.8092
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 97 | | 0.850854 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.176556 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.332856 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.165259 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9451
|
||
|
||
Printed all single excitations greater than 0.175042
|
||
|
||
Printed all double excitations greater than 0.096749
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5104 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9327 %
|
||
|
||
Double Excitation Contribution : 5.0673 %
|
||
|
||
||T1||/||T2|| : 4.3283
|
||
|
||
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 | 54 | | 0.959862 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 5 26 1 3 | 58 80 | 8906 | 0.045894 |
|
||
| 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | -0.056242 |
|
||
| 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.076571 |
|
||
| 3 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.053098 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9671
|
||
|
||
Printed all single excitations greater than 0.194867
|
||
|
||
Printed all double excitations greater than 0.045021
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2361 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.3946 %
|
||
|
||
Double Excitation Contribution : 8.6054 %
|
||
|
||
||T1||/||T2|| : 3.2589
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 31 | | 0.940554 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.080885 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.073589 |
|
||
| 7 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.101448 |
|
||
| 5 1 3 5 | 3 6 1 2 | 59 149 | 43475 | 0.098988 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9574
|
||
|
||
Printed all single excitations greater than 0.191201
|
||
|
||
Printed all double excitations greater than 0.058670
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.606747
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.487456 13.264360
|
||
2 0.606926 16.515295
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.606926
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.487455 13.264334
|
||
2 0.606925 16.515269
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -108.878340335534560
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2643 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 76.7162 %
|
||
|
||
Double Excitation Contribution : 23.2838 %
|
||
|
||
||T1||/||T2|| : 1.8152
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 97 | | 0.851529 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.176038 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.331868 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.164664 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9452
|
||
|
||
Printed all single excitations greater than 0.175176
|
||
|
||
Printed all double excitations greater than 0.096507
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5153 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9463 %
|
||
|
||
Double Excitation Contribution : 5.0537 %
|
||
|
||
||T1||/||T2|| : 4.3345
|
||
|
||
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 | 54 | | 0.959926 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 5 26 1 3 | 58 80 | 8906 | 0.045806 |
|
||
| 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | -0.056104 |
|
||
| 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.076422 |
|
||
| 3 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.052945 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9671
|
||
|
||
Printed all single excitations greater than 0.194881
|
||
|
||
Printed all double excitations greater than 0.044961
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.487455
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.488097 13.281797
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.488097
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.488094 13.281712
|
||
|
||
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 -108.997171345841821
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2817 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 77.1982 %
|
||
|
||
Double Excitation Contribution : 22.8018 %
|
||
|
||
||T1||/||T2|| : 1.8400
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 97 | | 0.854300 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.174008 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.327836 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.162111 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9454
|
||
|
||
Printed all single excitations greater than 0.175725
|
||
|
||
Printed all double excitations greater than 0.095502
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108376
|
||
Converging for 3 roots.
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.634247
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4111511904 11.1879930103
|
||
2 0.5886876964 16.0190070858
|
||
3 0.6193237741 16.8526571679
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -109.074114118726001
|
||
@@ 3 2 -108.896577612748402
|
||
@@ 3 3 -108.865941535007963
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1880 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0016 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3175 % / 2.6809 %
|
||
|
||
||T1||/||T2|| : 5.6878
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 97 | | 0.950754 |
|
||
| 7 5 | 2 2 | 98 | | -0.233368 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.096797 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.045399 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.037813 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.054374 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9870
|
||
|
||
|
||
Printed all single excitations greater than 0.196979
|
||
|
||
|
||
Printed all double excitations greater than 0.034632
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0190 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5616 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3442 % / 1.0942 %
|
||
|
||
||T1||/||T2|| : 8.2777
|
||
|
||
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 | 54 | | 0.933438 |
|
||
| 3 1 | 1 3 | 31 | | -0.271017 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 5 1 | 5 26 1 3 | 85 80 | (-) 8933 | 0.027410 |
|
||
| 3 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.029396 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9728
|
||
|
||
|
||
Printed all single excitations greater than 0.198556
|
||
|
||
|
||
Printed all double excitations greater than 0.023987
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8527 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.1295 %
|
||
|
||
Double Excitation Contribution (+/-): 2.5278 % / 13.3427 %
|
||
|
||
||T1||/||T2|| : 2.3024
|
||
|
||
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 | 54 | | 0.260535 |
|
||
| 3 1 | 1 3 | 31 | | 0.869776 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.229399 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.137062 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.200518 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9675
|
||
|
||
|
||
Printed all single excitations greater than 0.183444
|
||
|
||
|
||
Printed all double excitations greater than 0.079676
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.619324
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.411183 11.188849
|
||
2 0.588773 16.021324
|
||
3 0.619522 16.858059
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.619522
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.411183 11.188858
|
||
2 0.588772 16.021305
|
||
3 0.619522 16.858045
|
||
|
||
Converged root to diff. 0.000000 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -108.865743523086351
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1889 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0077 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3169 % / 2.6755 %
|
||
|
||
||T1||/||T2|| : 5.6937
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 97 | | 0.950789 |
|
||
| 7 5 | 2 2 | 98 | | -0.233358 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.096664 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.045355 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.037751 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.054289 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9870
|
||
|
||
|
||
Printed all single excitations greater than 0.196985
|
||
|
||
|
||
Printed all double excitations greater than 0.034597
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0213 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5634 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3438 % / 1.0928 %
|
||
|
||
||T1||/||T2|| : 8.2830
|
||
|
||
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 | 54 | | 0.933279 |
|
||
| 3 1 | 1 3 | 31 | | -0.271611 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 5 1 | 5 26 1 3 | 85 80 | (-) 8933 | 0.027379 |
|
||
| 3 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.029365 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9728
|
||
|
||
|
||
Printed all single excitations greater than 0.198558
|
||
|
||
|
||
Printed all double excitations greater than 0.023972
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8580 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.5198 %
|
||
|
||
Double Excitation Contribution (+/-): 2.4534 % / 13.0268 %
|
||
|
||
||T1||/||T2|| : 2.3366
|
||
|
||
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 | 54 | | 0.261368 |
|
||
| 3 1 | 1 3 | 31 | | 0.871751 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.226269 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.134672 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.197446 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9678
|
||
|
||
|
||
Printed all single excitations greater than 0.183869
|
||
|
||
|
||
Printed all double excitations greater than 0.078690
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.588772
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.411256 11.190847
|
||
2 0.588943 16.025959
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.588943
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.411256 11.190854
|
||
2 0.588943 16.025943
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -108.896322723017491
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1909 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0218 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3160 % / 2.6622 %
|
||
|
||
||T1||/||T2|| : 5.7077
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 97 | | 0.950870 |
|
||
| 7 5 | 2 2 | 98 | | -0.233321 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.096318 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.045234 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.037663 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.054072 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9870
|
||
|
||
|
||
Printed all single excitations greater than 0.196999
|
||
|
||
|
||
Printed all double excitations greater than 0.034515
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0259 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5682 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3430 % / 1.0888 %
|
||
|
||
||T1||/||T2|| : 8.2972
|
||
|
||
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 | 54 | | 0.932996 |
|
||
| 3 1 | 1 3 | 31 | | -0.272676 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 5 1 | 5 26 1 3 | 85 80 | (-) 8933 | 0.027313 |
|
||
| 3 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.029264 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9728
|
||
|
||
|
||
Printed all single excitations greater than 0.198563
|
||
|
||
|
||
Printed all double excitations greater than 0.023931
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.411256
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.411653 11.201641
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.411653
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.411653 11.201655
|
||
|
||
Converged root to diff. -0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -109.073612042326289
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2017 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0942 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3116 % / 2.5943 %
|
||
|
||
||T1||/||T2|| : 5.7804
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 97 | | 0.951294 |
|
||
| 7 5 | 2 2 | 98 | | -0.233119 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.094570 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.044721 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.037246 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.052863 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9871
|
||
|
||
|
||
Printed all single excitations greater than 0.197073
|
||
|
||
|
||
Printed all double excitations greater than 0.034093
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 49540
|
||
Converging for 3 roots.
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.814688
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6643315089 18.0773799310
|
||
2 0.6706971679 18.2505983246
|
||
3 0.6883889238 18.7320154927
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.820933800242287
|
||
@@ 4 2 -108.814568141214053
|
||
@@ 4 3 -108.796876385276434
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.0774 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.2682 %
|
||
|
||
Double Excitation Contribution : 9.7318 %
|
||
|
||
||T1||/||T2|| : 3.0456
|
||
|
||
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 | 40 | | 0.667979 |
|
||
| 3 2 | 1 1 | 25 | | 0.667979 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | -0.084066 |
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.091440 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.073428 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.091440 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.073428 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9628
|
||
|
||
Printed all single excitations greater than 0.190019
|
||
|
||
Printed all double excitations greater than 0.062392
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2506 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.4603 %
|
||
|
||
Double Excitation Contribution : 7.5397 %
|
||
|
||
||T1||/||T2|| : 3.5019
|
||
|
||
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 | 40 | | 0.676381 |
|
||
| 3 2 | 1 1 | 25 | | -0.676381 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.068416 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.068416 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.068416 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.068416 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9663
|
||
|
||
Printed all single excitations greater than 0.192313
|
||
|
||
Printed all double excitations greater than 0.054917
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.7320 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.5275 %
|
||
|
||
Double Excitation Contribution : 98.4725 %
|
||
|
||
||T1||/||T2|| : 0.1245
|
||
|
||
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 | 40 | | 0.058847 |
|
||
| 3 2 | 1 1 | 25 | | 0.058847 |
|
||
| 4 1 | 1 3 | 17 | | -0.084822 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 2 2 | 97 97 | 10849 | -0.301940 |
|
||
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | 0.882978 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9407
|
||
|
||
Printed all single excitations greater than 0.024718
|
||
|
||
Printed all double excitations greater than 0.198467
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.688389
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.665165 18.100049
|
||
2 0.671542 18.273576
|
||
3 0.693286 18.865260
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.693286
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.665137 18.099306
|
||
2 0.671514 18.272818
|
||
3 0.693104 18.860329
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.693104
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.665138 18.099334
|
||
2 0.671515 18.272846
|
||
3 0.693111 18.860512
|
||
|
||
Converged root to diff. -0.000007 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -108.792154235951244
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.0993 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.6467 %
|
||
|
||
Double Excitation Contribution : 9.3533 %
|
||
|
||
||T1||/||T2|| : 3.1131
|
||
|
||
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 | 40 | | 0.669395 |
|
||
| 3 2 | 1 1 | 25 | | 0.669395 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | -0.071492 |
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.090444 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.071370 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.090444 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.071370 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9632
|
||
|
||
Printed all single excitations greater than 0.190417
|
||
|
||
Printed all double excitations greater than 0.061166
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2728 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.6103 %
|
||
|
||
Double Excitation Contribution : 7.3897 %
|
||
|
||
||T1||/||T2|| : 3.5401
|
||
|
||
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 | 40 | | 0.676928 |
|
||
| 3 2 | 1 1 | 25 | | -0.676928 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.066965 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.066965 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.066965 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.066965 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9666
|
||
|
||
Printed all single excitations greater than 0.192468
|
||
|
||
Printed all double excitations greater than 0.054368
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.8605 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.4132 %
|
||
|
||
Double Excitation Contribution : 98.5868 %
|
||
|
||
||T1||/||T2|| : 0.1197
|
||
|
||
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 | 40 | | 0.051852 |
|
||
| 3 2 | 1 1 | 25 | | 0.051852 |
|
||
| 4 1 | 1 3 | 17 | | -0.087040 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 2 2 | 97 97 | 10849 | -0.307238 |
|
||
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | 0.881818 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9407
|
||
|
||
Printed all single excitations greater than 0.023776
|
||
|
||
Printed all double excitations greater than 0.198582
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.671515
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.665270 18.102914
|
||
2 0.671649 18.276508
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.671649
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.665269 18.102894
|
||
2 0.671649 18.276487
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -108.813616742352380
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1029 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.6952 %
|
||
|
||
Double Excitation Contribution : 9.3048 %
|
||
|
||
||T1||/||T2|| : 3.1220
|
||
|
||
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 | 40 | | 0.669577 |
|
||
| 3 2 | 1 1 | 25 | | 0.669577 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | -0.069746 |
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.090311 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.071079 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.090311 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.071079 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9633
|
||
|
||
Printed all single excitations greater than 0.190468
|
||
|
||
Printed all double excitations greater than 0.061008
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2765 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.6286 %
|
||
|
||
Double Excitation Contribution : 7.3714 %
|
||
|
||
||T1||/||T2|| : 3.5448
|
||
|
||
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 | 40 | | 0.676995 |
|
||
| 3 2 | 1 1 | 25 | | -0.676995 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.066786 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.066786 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.066786 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.066786 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9667
|
||
|
||
Printed all single excitations greater than 0.192487
|
||
|
||
Printed all double excitations greater than 0.054301
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.665269
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.665309 18.103990
|
||
|
||
Converged root to diff. -0.000040 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -108.819955893632113
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1040 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.6987 %
|
||
|
||
Double Excitation Contribution : 9.3013 %
|
||
|
||
||T1||/||T2|| : 3.1227
|
||
|
||
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 | 40 | | 0.669590 |
|
||
| 3 2 | 1 1 | 25 | | 0.669590 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | -0.069714 |
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.090299 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.071072 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.090299 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.071072 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9633
|
||
|
||
Printed all single excitations greater than 0.190472
|
||
|
||
Printed all double excitations greater than 0.060996
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 99010
|
||
Converging for 3 roots.
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.753770
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6496200661 17.6770612093
|
||
2 0.6634514088 18.0534311884
|
||
3 0.6656510348 18.1132860576
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.835645243017993
|
||
@@ 4 2 -108.821813900365967
|
||
@@ 4 3 -108.819614274327435
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6771 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 54.8284 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2053 % / 44.9664 %
|
||
|
||
||T1||/||T2|| : 1.1017
|
||
|
||
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 | 40 | | 0.519570 |
|
||
| 3 2 | 1 1 | 25 | | 0.519570 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.331072 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.277655 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.331072 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.277655 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9557
|
||
|
||
|
||
Printed all single excitations greater than 0.148092
|
||
|
||
|
||
Printed all double excitations greater than 0.134420
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.0534 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 17.5397 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6210 % / 81.8393 %
|
||
|
||
||T1||/||T2|| : 0.4612
|
||
|
||
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 | 40 | | -0.294457 |
|
||
| 3 2 | 1 1 | 25 | | 0.294457 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 2 2 | 97 97 | (-) 10849 | 0.250686 |
|
||
| 7 6 1 1 | 1 1 3 3 | 33 33 | (-) 27915 | -0.777552 |
|
||
| 7 6 1 1 | 2 1 3 3 | 34 33 | (-) 27916 | 0.187287 |
|
||
| 7 6 1 1 | 1 2 3 3 | 33 34 | (-) 28029 | 0.187287 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9545
|
||
|
||
|
||
Printed all single excitations greater than 0.083761
|
||
|
||
|
||
Printed all double excitations greater than 0.181615
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1133 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.5543 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2658 % / 10.1798 %
|
||
|
||
||T1||/||T2|| : 2.9280
|
||
|
||
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 | 40 | | 0.665277 |
|
||
| 3 2 | 1 1 | 25 | | 0.665277 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.117658 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.160179 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.117658 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.160179 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9819
|
||
|
||
|
||
Printed all single excitations greater than 0.189266
|
||
|
||
|
||
Printed all double excitations greater than 0.064639
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.665651
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.651439 17.726561
|
||
2 0.666683 18.141372
|
||
3 0.666786 18.144162
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.666786
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.651418 17.725974
|
||
2 0.666671 18.141051
|
||
3 0.666757 18.143387
|
||
|
||
Converged root to diff. 0.000028 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -108.818508077922999
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7260 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 60.3487 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2142 % / 39.4371 %
|
||
|
||
||T1||/||T2|| : 1.2337
|
||
|
||
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 | 40 | | 0.545208 |
|
||
| 3 2 | 1 1 | 25 | | 0.545208 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.310989 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.257193 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.310989 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.257193 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9593
|
||
|
||
|
||
Printed all single excitations greater than 0.155369
|
||
|
||
|
||
Printed all double excitations greater than 0.125938
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1411 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.6628 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2598 % / 12.0774 %
|
||
|
||
||T1||/||T2|| : 2.6656
|
||
|
||
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 | 40 | | 0.658230 |
|
||
| 3 2 | 1 1 | 25 | | 0.658230 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.132860 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.173525 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.132860 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.173525 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9808
|
||
|
||
|
||
Printed all single excitations greater than 0.187257
|
||
|
||
|
||
Printed all double excitations greater than 0.070249
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1434 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 38.6904 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5228 % / 60.7868 %
|
||
|
||
||T1||/||T2|| : 0.7944
|
||
|
||
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 | 40 | | -0.437398 |
|
||
| 3 2 | 1 1 | 25 | | 0.437398 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 2 2 | 97 97 | (-) 10849 | 0.214634 |
|
||
| 7 6 1 1 | 1 1 3 3 | 33 33 | (-) 27915 | -0.659736 |
|
||
| 7 6 1 1 | 2 1 3 3 | 34 33 | (-) 27916 | 0.158801 |
|
||
| 7 6 1 1 | 1 2 3 3 | 33 34 | (-) 28029 | 0.158801 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9562
|
||
|
||
|
||
Printed all single excitations greater than 0.124403
|
||
|
||
|
||
Printed all double excitations greater than 0.156601
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.666671
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.651420 17.726033
|
||
2 0.666673 18.141083
|
||
|
||
Converged root to diff. -0.000001 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -108.818592746221995
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7260 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 60.3565 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2142 % / 39.4293 %
|
||
|
||
||T1||/||T2|| : 1.2339
|
||
|
||
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 | 40 | | 0.545244 |
|
||
| 3 2 | 1 1 | 25 | | 0.545244 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.310960 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.257163 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.310960 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.257163 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9593
|
||
|
||
|
||
Printed all single excitations greater than 0.155379
|
||
|
||
|
||
Printed all double excitations greater than 0.125926
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1411 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.6598 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2598 % / 12.0804 %
|
||
|
||
||T1||/||T2|| : 2.6653
|
||
|
||
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 | 40 | | 0.658219 |
|
||
| 3 2 | 1 1 | 25 | | 0.658219 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.132883 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.173546 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.132883 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.173546 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9808
|
||
|
||
|
||
Printed all single excitations greater than 0.187254
|
||
|
||
|
||
Printed all double excitations greater than 0.070257
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.651420
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.651717 17.734127
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.651717
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.651714 17.734031
|
||
|
||
Converged root to diff. 0.000004 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -108.833551627357622
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7340 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 61.2951 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2157 % / 38.4892 %
|
||
|
||
||T1||/||T2|| : 1.2584
|
||
|
||
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 | 40 | | 0.549484 |
|
||
| 3 2 | 1 1 | 25 | | 0.549484 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.307377 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.253579 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.307377 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.253579 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9599
|
||
|
||
|
||
Printed all single excitations greater than 0.156582
|
||
|
||
|
||
Printed all double excitations greater than 0.124427
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 59136
|
||
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= 0.605912
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3695850749 10.0569214722
|
||
2 0.5382064253 14.6453418223
|
||
3 0.5979825367 16.2719325581
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.115680234194855
|
||
@@ 5 2 -108.947058883853529
|
||
@@ 5 3 -108.887282772385390
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0569 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8798 %
|
||
|
||
Double Excitation Contribution : 4.1202 %
|
||
|
||
||T1||/||T2|| : 4.8240
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 85 | | 0.676189 |
|
||
| 7 3 | 1 1 | 101 | | -0.676189 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.068525 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.043670 |
|
||
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | -0.068525 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.043670 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9632
|
||
|
||
Printed all single excitations greater than 0.195836
|
||
|
||
Printed all double excitations greater than 0.040596
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6453 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5282 %
|
||
|
||
Double Excitation Contribution : 4.4718 %
|
||
|
||
||T1||/||T2|| : 4.6219
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 144 | | -0.282738 |
|
||
| 6 2 | 1 1 | 85 | | 0.634416 |
|
||
| 7 3 | 1 1 | 101 | | 0.634416 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.058011 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.044148 |
|
||
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | 0.058011 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.044148 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9463
|
||
|
||
Printed all single excitations greater than 0.195477
|
||
|
||
Printed all double excitations greater than 0.042293
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.2719 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.4443 %
|
||
|
||
Double Excitation Contribution : 7.5557 %
|
||
|
||
||T1||/||T2|| : 3.4979
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 57 | | 0.933663 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | 0.079647 |
|
||
| 5 1 1 1 | 2 2 3 3 | 58 56 | 9408 | -0.055043 |
|
||
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | -0.057686 |
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.100870 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.100870 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | 33863 | 0.055480 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | 47527 | 0.055480 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9544
|
||
|
||
Printed all single excitations greater than 0.192296
|
||
|
||
Printed all double excitations greater than 0.054975
|
||
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= 0.597983
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.369636 10.058305
|
||
2 0.538318 14.648367
|
||
3 0.598005 16.272540
|
||
|
||
Converged root to diff. -0.000022 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -108.887260453195495
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0583 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8798 %
|
||
|
||
Double Excitation Contribution : 4.1202 %
|
||
|
||
||T1||/||T2|| : 4.8240
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 85 | | 0.676189 |
|
||
| 7 3 | 1 1 | 101 | | -0.676189 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.068525 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.043670 |
|
||
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | -0.068525 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.043670 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9632
|
||
|
||
Printed all single excitations greater than 0.195836
|
||
|
||
Printed all double excitations greater than 0.040596
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6484 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5294 %
|
||
|
||
Double Excitation Contribution : 4.4706 %
|
||
|
||
||T1||/||T2|| : 4.6226
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 144 | | -0.282834 |
|
||
| 6 2 | 1 1 | 85 | | 0.634362 |
|
||
| 7 3 | 1 1 | 101 | | 0.634362 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.057995 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.044135 |
|
||
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | 0.057995 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.044135 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9463
|
||
|
||
Printed all single excitations greater than 0.195478
|
||
|
||
Printed all double excitations greater than 0.042288
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.2725 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.4500 %
|
||
|
||
Double Excitation Contribution : 7.5500 %
|
||
|
||
||T1||/||T2|| : 3.4993
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 57 | | 0.933647 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | 0.079596 |
|
||
| 5 1 1 1 | 2 2 3 3 | 58 56 | 9408 | -0.055013 |
|
||
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | -0.057661 |
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.100827 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.100827 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | 33863 | 0.055463 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | 47527 | 0.055463 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9544
|
||
|
||
Printed all single excitations greater than 0.192302
|
||
|
||
Printed all double excitations greater than 0.054954
|
||
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= 0.538318
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.370031 10.069048
|
||
2 0.539123 14.670296
|
||
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= 0.539123
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.370026 10.068915
|
||
2 0.539114 14.670028
|
||
|
||
Converged root to diff. 0.000010 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -108.946151672479672
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0689 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8941 %
|
||
|
||
Double Excitation Contribution : 4.1059 %
|
||
|
||
||T1||/||T2|| : 4.8328
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 85 | | 0.676214 |
|
||
| 7 3 | 1 1 | 101 | | -0.676214 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.068138 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.043583 |
|
||
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | -0.068138 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.043583 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9631
|
||
|
||
Printed all single excitations greater than 0.195851
|
||
|
||
Printed all double excitations greater than 0.040526
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6700 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5356 %
|
||
|
||
Double Excitation Contribution : 4.4644 %
|
||
|
||
||T1||/||T2|| : 4.6259
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 144 | | -0.284586 |
|
||
| 6 2 | 1 1 | 85 | | 0.633743 |
|
||
| 7 3 | 1 1 | 101 | | 0.633743 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.057708 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.044030 |
|
||
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | 0.057708 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.044030 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9459
|
||
|
||
Printed all single excitations greater than 0.195485
|
||
|
||
Printed all double excitations greater than 0.042258
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.370026
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.371044 10.096611
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.371044
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.371038 10.096462
|
||
|
||
Converged root to diff. 0.000005 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -109.114227130969326
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0965 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9265 %
|
||
|
||
Double Excitation Contribution : 4.0735 %
|
||
|
||
||T1||/||T2|| : 4.8527
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 85 | | 0.676271 |
|
||
| 7 3 | 1 1 | 101 | | -0.676271 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.067272 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.043383 |
|
||
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | -0.067272 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.043383 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9631
|
||
|
||
Printed all single excitations greater than 0.195884
|
||
|
||
Printed all double excitations greater than 0.040366
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 118102
|
||
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= 0.580415
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2742275445 7.4621110742
|
||
2 0.3173553871 8.6356793686
|
||
3 0.5739301662 15.6174342633
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.211037764629339
|
||
@@ 5 2 -109.167909922058200
|
||
@@ 5 3 -108.911335142882322
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4621 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3345 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1672 % / 0.4983 %
|
||
|
||
||T1||/||T2|| : 12.2177
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 85 | | 0.674772 |
|
||
| 7 3 | 1 1 | 101 | | 0.674772 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 23 4 3 3 | 79 58 | (-) 9769 | 0.003810 |
|
||
| 5 1 1 1 | 18 6 3 3 | 74 60 | (-) 10104 | -0.003534 |
|
||
| 6 1 2 1 | 10 4 1 3 | 94 58 | (-) 9784 | 0.003810 |
|
||
| 6 1 2 1 | 5 6 1 3 | 89 60 | (-) 10119 | -0.003534 |
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.005937 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.008318 |
|
||
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.005281 |
|
||
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | -0.004093 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.004580 |
|
||
| 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | -0.003496 |
|
||
| 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | 0.003457 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.011080 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | 0.003604 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.006074 |
|
||
| 1 2 5 2 | 1 3 2 1 | 144 84 | (-) 14254 | 0.003399 |
|
||
| 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | 0.003496 |
|
||
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.004093 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.004580 |
|
||
| 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | 0.003457 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | 0.003604 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.006074 |
|
||
| 6 3 2 3 | 12 4 1 1 | 96 100 | (-) 16926 | 0.003399 |
|
||
| 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | 0.003810 |
|
||
| 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | 0.003275 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.008318 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.009231 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.003636 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.005281 |
|
||
| 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | -0.005349 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.011080 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.005937 |
|
||
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | -0.006434 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | 0.005623 |
|
||
| 1 3 5 3 | 2 5 1 1 | 118 101 | (+) 17118 | -0.003395 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.004220 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.009633 |
|
||
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.005015 |
|
||
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.004353 |
|
||
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.009633 |
|
||
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | -0.005015 |
|
||
| 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.004353 |
|
||
| 6 2 1 1 | 14 3 1 2 | 14 18 | (-) 30342 | 0.003326 |
|
||
| 6 2 1 1 | 7 3 3 2 | 39 18 | (-) 30367 | 0.003326 |
|
||
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.007968 |
|
||
| 6 2 1 1 | 11 3 1 3 | 11 33 | (-) 32049 | -0.004141 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.005360 |
|
||
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.004251 |
|
||
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | -0.004135 |
|
||
| 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003684 |
|
||
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.003981 |
|
||
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | -0.003963 |
|
||
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.004528 |
|
||
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.007968 |
|
||
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003547 |
|
||
| 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | 0.004141 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.008510 |
|
||
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.004172 |
|
||
| 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | -0.004569 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | -0.004215 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.011392 |
|
||
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | -0.004548 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.010108 |
|
||
| 2 1 5 2 | 11 6 2 1 | 110 51 | (-) 34200 | -0.003298 |
|
||
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.006611 |
|
||
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006595 |
|
||
| 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | -0.003735 |
|
||
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.010108 |
|
||
| 5 4 2 3 | 12 4 1 1 | 60 76 | (-) 37000 | -0.003298 |
|
||
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | 0.006611 |
|
||
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.004235 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.004220 |
|
||
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.009633 |
|
||
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | -0.005015 |
|
||
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.004353 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.009633 |
|
||
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.005015 |
|
||
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.004353 |
|
||
| 7 3 1 1 | 12 3 1 2 | 12 18 | (-) 43108 | 0.003326 |
|
||
| 7 3 1 1 | 6 3 2 2 | 22 18 | (-) 43118 | -0.003326 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.005360 |
|
||
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.004251 |
|
||
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | -0.004135 |
|
||
| 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | 0.003684 |
|
||
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.003981 |
|
||
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.007968 |
|
||
| 3 3 5 1 | 14 2 1 3 | 98 32 | (-) 44790 | -0.004141 |
|
||
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | -0.003963 |
|
||
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.004528 |
|
||
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.007968 |
|
||
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003547 |
|
||
| 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | -0.004141 |
|
||
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.010108 |
|
||
| 7 4 1 2 | 2 4 1 1 | 2 49 | (-) 46632 | -0.003298 |
|
||
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | 0.006611 |
|
||
| 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | -0.004569 |
|
||
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006595 |
|
||
| 7 1 1 3 | 2 10 3 1 | 34 63 | (+) 48260 | 0.003735 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.008510 |
|
||
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.004172 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.004215 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.011392 |
|
||
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | -0.004548 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.010108 |
|
||
| 3 1 5 3 | 10 6 1 1 | 94 59 | (-) 47864 | 0.003298 |
|
||
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.006611 |
|
||
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.004235 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.003496 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.003496 |
|
||
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.009231 |
|
||
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | 0.003636 |
|
||
| 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | 0.005349 |
|
||
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | 0.006434 |
|
||
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | -0.005623 |
|
||
| 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | -0.003810 |
|
||
| 8 2 1 3 | 7 3 2 1 | 15 42 | (+) 56893 | 0.003395 |
|
||
| 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | -0.003275 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9563
|
||
|
||
|
||
Printed all single excitations greater than 0.199333
|
||
|
||
|
||
Printed all double excitations greater than 0.003263
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6357 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2932 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1194 % / 0.5874 %
|
||
|
||
||T1||/||T2|| : 11.8526
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 85 | | -0.680064 |
|
||
| 7 3 | 1 1 | 101 | | 0.680064 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 23 4 3 3 | 79 58 | (-) 9769 | -0.003893 |
|
||
| 5 1 1 1 | 18 6 3 3 | 74 60 | (-) 10104 | 0.003454 |
|
||
| 6 1 2 1 | 10 4 1 3 | 94 58 | (-) 9784 | 0.003893 |
|
||
| 6 1 2 1 | 5 6 1 3 | 89 60 | (-) 10119 | -0.003454 |
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.005705 |
|
||
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | -0.012029 |
|
||
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.005115 |
|
||
| 5 2 1 2 | 19 3 1 1 | 19 84 | (-) 14129 | -0.006959 |
|
||
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | 0.005016 |
|
||
| 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | -0.008900 |
|
||
| 5 2 1 2 | 13 4 1 1 | 13 85 | (-) 14293 | 0.003511 |
|
||
| 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | 0.007146 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.004270 |
|
||
| 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | 0.004933 |
|
||
| 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | -0.004173 |
|
||
| 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | -0.003796 |
|
||
| 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | 0.004176 |
|
||
| 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | -0.004196 |
|
||
| 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | -0.003385 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.011013 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | -0.003667 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.005725 |
|
||
| 1 2 5 2 | 1 3 2 1 | 144 84 | (-) 14254 | -0.003419 |
|
||
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.005016 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.004270 |
|
||
| 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | 0.004196 |
|
||
| 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | 0.003385 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | 0.003667 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.005725 |
|
||
| 6 3 2 3 | 12 4 1 1 | 96 100 | (-) 16926 | 0.003419 |
|
||
| 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | -0.004933 |
|
||
| 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | 0.003796 |
|
||
| 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | -0.004176 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.005878 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.003966 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | 0.012029 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.005161 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.005115 |
|
||
| 1 3 5 3 | 10 3 1 1 | 126 99 | (-) 16786 | 0.006959 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.011013 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.005705 |
|
||
| 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | 0.008900 |
|
||
| 1 3 5 3 | 4 4 1 1 | 120 100 | (-) 16950 | -0.003511 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | -0.007146 |
|
||
| 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | 0.004173 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | 0.004307 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.009780 |
|
||
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | 0.005265 |
|
||
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.004380 |
|
||
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | 0.004366 |
|
||
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | 0.003500 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | 0.005001 |
|
||
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.004382 |
|
||
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | 0.004296 |
|
||
| 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | -0.003801 |
|
||
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.003876 |
|
||
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004526 |
|
||
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | -0.004430 |
|
||
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.007821 |
|
||
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | -0.003584 |
|
||
| 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | -0.004116 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | 0.008879 |
|
||
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.004227 |
|
||
| 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | 0.004583 |
|
||
| 2 1 5 2 | 3 5 1 1 | 87 50 | (-) 34063 | -0.005464 |
|
||
| 2 1 5 2 | 4 5 1 1 | 88 50 | (-) 34064 | -0.003392 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | 0.004593 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.011742 |
|
||
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | 0.004575 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | -0.009971 |
|
||
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | -0.006548 |
|
||
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.004238 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.004307 |
|
||
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.004366 |
|
||
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | -0.003500 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.009780 |
|
||
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.005265 |
|
||
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.004380 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.005001 |
|
||
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.004382 |
|
||
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | -0.004296 |
|
||
| 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | 0.003801 |
|
||
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.003876 |
|
||
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | -0.004526 |
|
||
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.004430 |
|
||
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.007821 |
|
||
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003584 |
|
||
| 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | -0.004116 |
|
||
| 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | -0.004583 |
|
||
| 7 1 1 3 | 12 5 3 1 | 44 58 | (-) 47700 | 0.005464 |
|
||
| 7 1 1 3 | 13 5 3 1 | 45 58 | (-) 47701 | 0.003392 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.008879 |
|
||
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.004227 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.004593 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.011742 |
|
||
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | -0.004575 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.009971 |
|
||
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.006548 |
|
||
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.004238 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.004538 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | -0.005308 |
|
||
| 7 4 2 1 | 10 8 1 3 | 34 24 | (-) 55616 | -0.003649 |
|
||
| 6 4 3 1 | 1 8 1 3 | 41 24 | (-) 55623 | -0.004783 |
|
||
| 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | 0.005439 |
|
||
| 4 4 5 1 | 3 8 2 3 | 67 24 | (-) 55649 | -0.005678 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | -0.004173 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | -0.006106 |
|
||
| 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | -0.004204 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | 0.004538 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | 0.005308 |
|
||
| 8 2 1 3 | 2 1 1 1 | 2 40 | (-) 56736 | 0.003649 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 40 | (-) 56743 | 0.004783 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.005878 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | -0.005439 |
|
||
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.003966 |
|
||
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | 0.005161 |
|
||
| 8 2 1 3 | 4 1 3 1 | 20 40 | (-) 56754 | 0.005678 |
|
||
| 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | 0.004173 |
|
||
| 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | 0.006106 |
|
||
| 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | 0.004204 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9638
|
||
|
||
|
||
Printed all single excitations greater than 0.199292
|
||
|
||
|
||
Printed all double excitations greater than 0.003363
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6174 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8983 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4146 % / 1.6872 %
|
||
|
||
||T1||/||T2|| : 6.8249
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 144 | | -0.213951 |
|
||
| 5 1 | 1 3 | 57 | | 0.941372 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.046502 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.046502 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.029910 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.029910 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9685
|
||
|
||
|
||
Printed all single excitations greater than 0.197887
|
||
|
||
|
||
Printed all double excitations greater than 0.028995
|
||
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= 0.573930
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.274244 7.462551
|
||
2 0.317381 8.636388
|
||
3 0.573924 15.617268
|
||
|
||
Converged root to diff. 0.000006 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -108.911341244512485
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4626 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3345 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1672 % / 0.4982 %
|
||
|
||
||T1||/||T2|| : 12.2177
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 85 | | 0.674772 |
|
||
| 7 3 | 1 1 | 101 | | 0.674772 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 23 4 3 3 | 79 58 | (-) 9769 | 0.003810 |
|
||
| 5 1 1 1 | 18 6 3 3 | 74 60 | (-) 10104 | -0.003534 |
|
||
| 6 1 2 1 | 10 4 1 3 | 94 58 | (-) 9784 | 0.003810 |
|
||
| 6 1 2 1 | 5 6 1 3 | 89 60 | (-) 10119 | -0.003534 |
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.005937 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.008318 |
|
||
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.005281 |
|
||
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | -0.004093 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.004580 |
|
||
| 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | -0.003496 |
|
||
| 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | 0.003457 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.011080 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | 0.003604 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.006074 |
|
||
| 1 2 5 2 | 1 3 2 1 | 144 84 | (-) 14254 | 0.003399 |
|
||
| 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | 0.003496 |
|
||
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.004093 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.004580 |
|
||
| 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | 0.003457 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | 0.003604 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.006074 |
|
||
| 6 3 2 3 | 12 4 1 1 | 96 100 | (-) 16926 | 0.003399 |
|
||
| 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | 0.003810 |
|
||
| 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | 0.003275 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.008318 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.009231 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.003636 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.005281 |
|
||
| 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | -0.005349 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.011080 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.005937 |
|
||
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | -0.006434 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | 0.005623 |
|
||
| 1 3 5 3 | 2 5 1 1 | 118 101 | (+) 17118 | -0.003395 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.004220 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.009633 |
|
||
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.005015 |
|
||
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.004353 |
|
||
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.009633 |
|
||
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | -0.005015 |
|
||
| 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.004353 |
|
||
| 6 2 1 1 | 14 3 1 2 | 14 18 | (-) 30342 | 0.003326 |
|
||
| 6 2 1 1 | 7 3 3 2 | 39 18 | (-) 30367 | 0.003326 |
|
||
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.007968 |
|
||
| 6 2 1 1 | 11 3 1 3 | 11 33 | (-) 32049 | -0.004141 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.005360 |
|
||
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.004251 |
|
||
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | -0.004135 |
|
||
| 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003684 |
|
||
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.003981 |
|
||
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | -0.003962 |
|
||
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.004528 |
|
||
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.007968 |
|
||
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003547 |
|
||
| 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | 0.004141 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.008510 |
|
||
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.004171 |
|
||
| 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | -0.004569 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | -0.004215 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.011392 |
|
||
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | -0.004548 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.010108 |
|
||
| 2 1 5 2 | 11 6 2 1 | 110 51 | (-) 34200 | -0.003298 |
|
||
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.006611 |
|
||
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006595 |
|
||
| 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | -0.003735 |
|
||
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.010108 |
|
||
| 5 4 2 3 | 12 4 1 1 | 60 76 | (-) 37000 | -0.003298 |
|
||
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | 0.006611 |
|
||
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.004235 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.004220 |
|
||
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.009633 |
|
||
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | -0.005015 |
|
||
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.004353 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.009633 |
|
||
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.005015 |
|
||
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.004353 |
|
||
| 7 3 1 1 | 12 3 1 2 | 12 18 | (-) 43108 | 0.003326 |
|
||
| 7 3 1 1 | 6 3 2 2 | 22 18 | (-) 43118 | -0.003326 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.005360 |
|
||
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.004251 |
|
||
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | -0.004135 |
|
||
| 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | 0.003684 |
|
||
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.003981 |
|
||
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.007968 |
|
||
| 3 3 5 1 | 14 2 1 3 | 98 32 | (-) 44790 | -0.004141 |
|
||
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | -0.003962 |
|
||
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.004528 |
|
||
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.007968 |
|
||
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003547 |
|
||
| 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | -0.004141 |
|
||
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.010108 |
|
||
| 7 4 1 2 | 2 4 1 1 | 2 49 | (-) 46632 | -0.003298 |
|
||
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | 0.006611 |
|
||
| 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | -0.004569 |
|
||
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006595 |
|
||
| 7 1 1 3 | 2 10 3 1 | 34 63 | (+) 48260 | 0.003735 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.008510 |
|
||
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.004171 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.004215 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.011392 |
|
||
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | -0.004548 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.010108 |
|
||
| 3 1 5 3 | 10 6 1 1 | 94 59 | (-) 47864 | 0.003298 |
|
||
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.006611 |
|
||
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.004235 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.003496 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.003496 |
|
||
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.009231 |
|
||
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | 0.003636 |
|
||
| 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | 0.005349 |
|
||
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | 0.006434 |
|
||
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | -0.005623 |
|
||
| 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | -0.003810 |
|
||
| 8 2 1 3 | 7 3 2 1 | 15 42 | (+) 56893 | 0.003395 |
|
||
| 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | -0.003275 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9563
|
||
|
||
|
||
Printed all single excitations greater than 0.199333
|
||
|
||
|
||
Printed all double excitations greater than 0.003263
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6364 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2932 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1194 % / 0.5874 %
|
||
|
||
||T1||/||T2|| : 11.8526
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 85 | | -0.680064 |
|
||
| 7 3 | 1 1 | 101 | | 0.680064 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 23 4 3 3 | 79 58 | (-) 9769 | -0.003893 |
|
||
| 5 1 1 1 | 18 6 3 3 | 74 60 | (-) 10104 | 0.003454 |
|
||
| 6 1 2 1 | 10 4 1 3 | 94 58 | (-) 9784 | 0.003893 |
|
||
| 6 1 2 1 | 5 6 1 3 | 89 60 | (-) 10119 | -0.003454 |
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.005705 |
|
||
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | -0.012029 |
|
||
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.005115 |
|
||
| 5 2 1 2 | 19 3 1 1 | 19 84 | (-) 14129 | -0.006959 |
|
||
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | 0.005016 |
|
||
| 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | -0.008900 |
|
||
| 5 2 1 2 | 13 4 1 1 | 13 85 | (-) 14293 | 0.003511 |
|
||
| 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | 0.007146 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.004270 |
|
||
| 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | 0.004933 |
|
||
| 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | -0.004173 |
|
||
| 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | -0.003796 |
|
||
| 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | 0.004176 |
|
||
| 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | -0.004196 |
|
||
| 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | -0.003385 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.011013 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | -0.003667 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.005725 |
|
||
| 1 2 5 2 | 1 3 2 1 | 144 84 | (-) 14254 | -0.003419 |
|
||
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.005016 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.004270 |
|
||
| 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | 0.004196 |
|
||
| 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | 0.003385 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | 0.003667 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.005725 |
|
||
| 6 3 2 3 | 12 4 1 1 | 96 100 | (-) 16926 | 0.003419 |
|
||
| 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | -0.004933 |
|
||
| 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | 0.003796 |
|
||
| 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | -0.004176 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.005878 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.003966 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | 0.012029 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.005161 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.005115 |
|
||
| 1 3 5 3 | 10 3 1 1 | 126 99 | (-) 16786 | 0.006959 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.011013 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.005705 |
|
||
| 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | 0.008900 |
|
||
| 1 3 5 3 | 4 4 1 1 | 120 100 | (-) 16950 | -0.003511 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | -0.007146 |
|
||
| 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | 0.004173 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | 0.004307 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.009780 |
|
||
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | 0.005265 |
|
||
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.004380 |
|
||
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | 0.004366 |
|
||
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | 0.003500 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | 0.005001 |
|
||
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.004382 |
|
||
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | 0.004296 |
|
||
| 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | -0.003801 |
|
||
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.003876 |
|
||
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004526 |
|
||
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | -0.004430 |
|
||
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.007821 |
|
||
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | -0.003584 |
|
||
| 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | -0.004116 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | 0.008879 |
|
||
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.004227 |
|
||
| 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | 0.004583 |
|
||
| 2 1 5 2 | 3 5 1 1 | 87 50 | (-) 34063 | -0.005464 |
|
||
| 2 1 5 2 | 4 5 1 1 | 88 50 | (-) 34064 | -0.003392 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | 0.004593 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.011742 |
|
||
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | 0.004575 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | -0.009971 |
|
||
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | -0.006548 |
|
||
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.004238 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.004307 |
|
||
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.004366 |
|
||
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | -0.003500 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.009780 |
|
||
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.005265 |
|
||
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.004380 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.005001 |
|
||
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.004382 |
|
||
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | -0.004296 |
|
||
| 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | 0.003801 |
|
||
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.003876 |
|
||
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | -0.004526 |
|
||
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.004430 |
|
||
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.007821 |
|
||
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003584 |
|
||
| 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | -0.004116 |
|
||
| 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | -0.004583 |
|
||
| 7 1 1 3 | 12 5 3 1 | 44 58 | (-) 47700 | 0.005464 |
|
||
| 7 1 1 3 | 13 5 3 1 | 45 58 | (-) 47701 | 0.003392 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.008879 |
|
||
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.004227 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.004593 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.011742 |
|
||
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | -0.004575 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.009971 |
|
||
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.006548 |
|
||
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.004238 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.004538 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | -0.005308 |
|
||
| 7 4 2 1 | 10 8 1 3 | 34 24 | (-) 55616 | -0.003649 |
|
||
| 6 4 3 1 | 1 8 1 3 | 41 24 | (-) 55623 | -0.004783 |
|
||
| 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | 0.005439 |
|
||
| 4 4 5 1 | 3 8 2 3 | 67 24 | (-) 55649 | -0.005678 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | -0.004173 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | -0.006106 |
|
||
| 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | -0.004204 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | 0.004538 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | 0.005308 |
|
||
| 8 2 1 3 | 2 1 1 1 | 2 40 | (-) 56736 | 0.003649 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 40 | (-) 56743 | 0.004783 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.005878 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | -0.005439 |
|
||
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.003966 |
|
||
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | 0.005161 |
|
||
| 8 2 1 3 | 4 1 3 1 | 20 40 | (-) 56754 | 0.005678 |
|
||
| 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | 0.004173 |
|
||
| 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | 0.006106 |
|
||
| 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | 0.004204 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9638
|
||
|
||
|
||
Printed all single excitations greater than 0.199292
|
||
|
||
|
||
Printed all double excitations greater than 0.003363
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6173 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8983 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4146 % / 1.6872 %
|
||
|
||
||T1||/||T2|| : 6.8249
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 144 | | -0.213951 |
|
||
| 5 1 | 1 3 | 57 | | 0.941372 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.046502 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.046502 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.029910 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.029910 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9685
|
||
|
||
|
||
Printed all single excitations greater than 0.197887
|
||
|
||
|
||
Printed all double excitations greater than 0.028995
|
||
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= 0.317381
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.274970 7.482321
|
||
2 0.318447 8.665382
|
||
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= 0.318447
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.274968 7.482261
|
||
2 0.318443 8.665287
|
||
|
||
Converged root to diff. 0.000004 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -109.166821874513388
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4823 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3395 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1663 % / 0.4941 %
|
||
|
||
||T1||/||T2|| : 12.2642
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 85 | | 0.674648 |
|
||
| 7 3 | 1 1 | 101 | | 0.674648 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 23 4 3 3 | 79 58 | (-) 9769 | 0.003798 |
|
||
| 5 1 1 1 | 18 6 3 3 | 74 60 | (-) 10104 | -0.003534 |
|
||
| 6 1 2 1 | 10 4 1 3 | 94 58 | (-) 9784 | 0.003798 |
|
||
| 6 1 2 1 | 5 6 1 3 | 89 60 | (-) 10119 | -0.003534 |
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.005896 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.008209 |
|
||
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.005239 |
|
||
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | -0.004050 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.004554 |
|
||
| 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | -0.003487 |
|
||
| 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | 0.003381 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.010966 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | 0.003560 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.006014 |
|
||
| 1 2 5 2 | 1 3 2 1 | 144 84 | (-) 14254 | 0.003384 |
|
||
| 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | 0.003487 |
|
||
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.004050 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.004554 |
|
||
| 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | 0.003381 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | 0.003560 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.006014 |
|
||
| 6 3 2 3 | 12 4 1 1 | 96 100 | (-) 16926 | 0.003384 |
|
||
| 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | 0.003795 |
|
||
| 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | 0.003260 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.008209 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.009223 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.003662 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.005239 |
|
||
| 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | -0.005366 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.010966 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.005896 |
|
||
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | -0.006381 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | 0.005598 |
|
||
| 1 3 5 3 | 2 5 1 1 | 118 101 | (+) 17118 | -0.003383 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.004217 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.009595 |
|
||
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.005009 |
|
||
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.004348 |
|
||
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.009595 |
|
||
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | -0.005009 |
|
||
| 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.004348 |
|
||
| 6 2 1 1 | 14 3 1 2 | 14 18 | (-) 30342 | 0.003319 |
|
||
| 6 2 1 1 | 7 3 3 2 | 39 18 | (-) 30367 | 0.003319 |
|
||
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.007918 |
|
||
| 6 2 1 1 | 11 3 1 3 | 11 33 | (-) 32049 | -0.004140 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.005326 |
|
||
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.004224 |
|
||
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | -0.004122 |
|
||
| 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003680 |
|
||
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.003971 |
|
||
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | -0.003926 |
|
||
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.004477 |
|
||
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.007918 |
|
||
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003537 |
|
||
| 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | 0.004140 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.008426 |
|
||
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.004139 |
|
||
| 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | -0.004563 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | -0.004156 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.011320 |
|
||
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | -0.004524 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.010070 |
|
||
| 2 1 5 2 | 11 6 2 1 | 110 51 | (-) 34200 | -0.003291 |
|
||
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.006604 |
|
||
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006572 |
|
||
| 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | -0.003731 |
|
||
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.010070 |
|
||
| 5 4 2 3 | 12 4 1 1 | 60 76 | (-) 37000 | -0.003291 |
|
||
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | 0.006604 |
|
||
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.004224 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.004217 |
|
||
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.009595 |
|
||
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | -0.005009 |
|
||
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.004348 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.009595 |
|
||
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.005009 |
|
||
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.004348 |
|
||
| 7 3 1 1 | 12 3 1 2 | 12 18 | (-) 43108 | 0.003319 |
|
||
| 7 3 1 1 | 6 3 2 2 | 22 18 | (-) 43118 | -0.003319 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.005326 |
|
||
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.004224 |
|
||
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | -0.004122 |
|
||
| 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | 0.003680 |
|
||
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.003971 |
|
||
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.007918 |
|
||
| 3 3 5 1 | 14 2 1 3 | 98 32 | (-) 44790 | -0.004140 |
|
||
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | -0.003926 |
|
||
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.004477 |
|
||
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.007918 |
|
||
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003537 |
|
||
| 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | -0.004140 |
|
||
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.010070 |
|
||
| 7 4 1 2 | 2 4 1 1 | 2 49 | (-) 46632 | -0.003291 |
|
||
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | 0.006604 |
|
||
| 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | -0.004563 |
|
||
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006572 |
|
||
| 7 1 1 3 | 2 10 3 1 | 34 63 | (+) 48260 | 0.003731 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.008426 |
|
||
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.004139 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.004156 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.011320 |
|
||
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | -0.004524 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.010070 |
|
||
| 3 1 5 3 | 10 6 1 1 | 94 59 | (-) 47864 | 0.003291 |
|
||
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.006604 |
|
||
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.004224 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.003487 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.003487 |
|
||
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.009223 |
|
||
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | 0.003662 |
|
||
| 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | 0.005366 |
|
||
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | 0.006381 |
|
||
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | -0.005598 |
|
||
| 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | -0.003795 |
|
||
| 8 2 1 3 | 7 3 2 1 | 15 42 | (+) 56893 | 0.003383 |
|
||
| 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | -0.003260 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9561
|
||
|
||
|
||
Printed all single excitations greater than 0.199338
|
||
|
||
|
||
Printed all double excitations greater than 0.003251
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6653 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2977 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1183 % / 0.5840 %
|
||
|
||
||T1||/||T2|| : 11.8906
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 85 | | -0.679975 |
|
||
| 7 3 | 1 1 | 101 | | 0.679975 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 23 4 3 3 | 79 58 | (-) 9769 | -0.003886 |
|
||
| 5 1 1 1 | 18 6 3 3 | 74 60 | (-) 10104 | 0.003454 |
|
||
| 6 1 2 1 | 10 4 1 3 | 94 58 | (-) 9784 | 0.003886 |
|
||
| 6 1 2 1 | 5 6 1 3 | 89 60 | (-) 10119 | -0.003454 |
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.005662 |
|
||
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | -0.012060 |
|
||
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.005177 |
|
||
| 5 2 1 2 | 19 3 1 1 | 19 84 | (-) 14129 | -0.007002 |
|
||
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | 0.004971 |
|
||
| 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | -0.008843 |
|
||
| 5 2 1 2 | 13 4 1 1 | 13 85 | (-) 14293 | 0.003521 |
|
||
| 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | 0.007129 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.004239 |
|
||
| 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | 0.004917 |
|
||
| 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | -0.004164 |
|
||
| 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | -0.003778 |
|
||
| 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | 0.004161 |
|
||
| 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | -0.004135 |
|
||
| 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | -0.003366 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.010894 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | -0.003620 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.005669 |
|
||
| 1 2 5 2 | 1 3 2 1 | 144 84 | (-) 14254 | -0.003407 |
|
||
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.004971 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.004239 |
|
||
| 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | 0.004135 |
|
||
| 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | 0.003366 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | 0.003620 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.005669 |
|
||
| 6 3 2 3 | 12 4 1 1 | 96 100 | (-) 16926 | 0.003407 |
|
||
| 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | -0.004917 |
|
||
| 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | 0.003778 |
|
||
| 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | -0.004161 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.005770 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.003936 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | 0.012060 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.005109 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.005177 |
|
||
| 1 3 5 3 | 10 3 1 1 | 126 99 | (-) 16786 | 0.007002 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.010894 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.005662 |
|
||
| 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | 0.008843 |
|
||
| 1 3 5 3 | 4 4 1 1 | 120 100 | (-) 16950 | -0.003521 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | -0.007129 |
|
||
| 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | 0.004164 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | 0.004305 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.009739 |
|
||
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | 0.005259 |
|
||
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.004374 |
|
||
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | 0.004355 |
|
||
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | 0.003499 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | 0.004974 |
|
||
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.004356 |
|
||
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | 0.004284 |
|
||
| 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | -0.003798 |
|
||
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.003868 |
|
||
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004492 |
|
||
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | -0.004388 |
|
||
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.007769 |
|
||
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | -0.003577 |
|
||
| 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | -0.004115 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | 0.008805 |
|
||
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.004200 |
|
||
| 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | 0.004578 |
|
||
| 2 1 5 2 | 3 5 1 1 | 87 50 | (-) 34063 | -0.005450 |
|
||
| 2 1 5 2 | 4 5 1 1 | 88 50 | (-) 34064 | -0.003391 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | 0.004529 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.011675 |
|
||
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | 0.004552 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | -0.009926 |
|
||
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | -0.006539 |
|
||
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.004223 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.004305 |
|
||
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.004355 |
|
||
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | -0.003499 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.009739 |
|
||
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.005259 |
|
||
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.004374 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.004974 |
|
||
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.004356 |
|
||
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | -0.004284 |
|
||
| 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | 0.003798 |
|
||
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.003868 |
|
||
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | -0.004492 |
|
||
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.004388 |
|
||
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.007769 |
|
||
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003577 |
|
||
| 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | -0.004115 |
|
||
| 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | -0.004578 |
|
||
| 7 1 1 3 | 12 5 3 1 | 44 58 | (-) 47700 | 0.005450 |
|
||
| 7 1 1 3 | 13 5 3 1 | 45 58 | (-) 47701 | 0.003391 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.008805 |
|
||
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.004200 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.004529 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.011675 |
|
||
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | -0.004552 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.009926 |
|
||
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.006539 |
|
||
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.004223 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.004520 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | -0.005287 |
|
||
| 7 4 2 1 | 10 8 1 3 | 34 24 | (-) 55616 | -0.003645 |
|
||
| 6 4 3 1 | 1 8 1 3 | 41 24 | (-) 55623 | -0.004751 |
|
||
| 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | 0.005393 |
|
||
| 4 4 5 1 | 3 8 2 3 | 67 24 | (-) 55649 | -0.005674 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | -0.004152 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | -0.006080 |
|
||
| 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | -0.004198 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | 0.004520 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | 0.005287 |
|
||
| 8 2 1 3 | 2 1 1 1 | 2 40 | (-) 56736 | 0.003645 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 40 | (-) 56743 | 0.004751 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.005770 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | -0.005393 |
|
||
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.003936 |
|
||
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | 0.005109 |
|
||
| 8 2 1 3 | 4 1 3 1 | 20 40 | (-) 56754 | 0.005674 |
|
||
| 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | 0.004152 |
|
||
| 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | 0.006080 |
|
||
| 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | 0.004198 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9636
|
||
|
||
|
||
Printed all single excitations greater than 0.199296
|
||
|
||
|
||
Printed all double excitations greater than 0.003352
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.274968
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.275084 7.485418
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.275084
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.275084 7.485412
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -109.210181469197522
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4854 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3404 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1661 % / 0.4935 %
|
||
|
||
||T1||/||T2|| : 12.2719
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 85 | | 0.674643 |
|
||
| 7 3 | 1 1 | 101 | | 0.674643 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 23 4 3 3 | 79 58 | (-) 9769 | 0.003797 |
|
||
| 5 1 1 1 | 18 6 3 3 | 74 60 | (-) 10104 | -0.003532 |
|
||
| 6 1 2 1 | 10 4 1 3 | 94 58 | (-) 9784 | 0.003797 |
|
||
| 6 1 2 1 | 5 6 1 3 | 89 60 | (-) 10119 | -0.003532 |
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.005890 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.008192 |
|
||
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.005231 |
|
||
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | -0.004047 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.004548 |
|
||
| 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | -0.003485 |
|
||
| 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | 0.003373 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.010948 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | 0.003554 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.006005 |
|
||
| 1 2 5 2 | 1 3 2 1 | 144 84 | (-) 14254 | 0.003382 |
|
||
| 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | 0.003485 |
|
||
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.004047 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.004548 |
|
||
| 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | 0.003373 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | 0.003554 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.006005 |
|
||
| 6 3 2 3 | 12 4 1 1 | 96 100 | (-) 16926 | 0.003382 |
|
||
| 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | 0.003790 |
|
||
| 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | 0.003256 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.008192 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.009220 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.003665 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.005231 |
|
||
| 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | -0.005369 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.010948 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.005890 |
|
||
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | -0.006368 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | 0.005592 |
|
||
| 1 3 5 3 | 2 5 1 1 | 118 101 | (+) 17118 | -0.003380 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.004217 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.009588 |
|
||
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.005008 |
|
||
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.004347 |
|
||
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.009588 |
|
||
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | -0.005008 |
|
||
| 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.004347 |
|
||
| 6 2 1 1 | 14 3 1 2 | 14 18 | (-) 30342 | 0.003317 |
|
||
| 6 2 1 1 | 7 3 3 2 | 39 18 | (-) 30367 | 0.003317 |
|
||
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.007912 |
|
||
| 6 2 1 1 | 11 3 1 3 | 11 33 | (-) 32049 | -0.004140 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.005321 |
|
||
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.004220 |
|
||
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | -0.004120 |
|
||
| 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003679 |
|
||
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.003969 |
|
||
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | -0.003922 |
|
||
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.004471 |
|
||
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.007912 |
|
||
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003536 |
|
||
| 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | 0.004140 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.008417 |
|
||
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.004136 |
|
||
| 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | -0.004562 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | -0.004148 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.011313 |
|
||
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | -0.004521 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.010064 |
|
||
| 2 1 5 2 | 11 6 2 1 | 110 51 | (-) 34200 | -0.003289 |
|
||
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.006603 |
|
||
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006566 |
|
||
| 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | -0.003730 |
|
||
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.010064 |
|
||
| 5 4 2 3 | 12 4 1 1 | 60 76 | (-) 37000 | -0.003289 |
|
||
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | 0.006603 |
|
||
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.004222 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.004217 |
|
||
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.009588 |
|
||
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | -0.005008 |
|
||
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.004347 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.009588 |
|
||
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.005008 |
|
||
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.004347 |
|
||
| 7 3 1 1 | 12 3 1 2 | 12 18 | (-) 43108 | 0.003317 |
|
||
| 7 3 1 1 | 6 3 2 2 | 22 18 | (-) 43118 | -0.003317 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.005321 |
|
||
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.004220 |
|
||
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | -0.004120 |
|
||
| 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | 0.003679 |
|
||
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.003969 |
|
||
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.007912 |
|
||
| 3 3 5 1 | 14 2 1 3 | 98 32 | (-) 44790 | -0.004140 |
|
||
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | -0.003922 |
|
||
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.004471 |
|
||
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.007912 |
|
||
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003536 |
|
||
| 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | -0.004140 |
|
||
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.010064 |
|
||
| 7 4 1 2 | 2 4 1 1 | 2 49 | (-) 46632 | -0.003289 |
|
||
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | 0.006603 |
|
||
| 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | -0.004562 |
|
||
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006566 |
|
||
| 7 1 1 3 | 2 10 3 1 | 34 63 | (+) 48260 | 0.003730 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.008417 |
|
||
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.004136 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.004148 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.011313 |
|
||
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | -0.004521 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.010064 |
|
||
| 3 1 5 3 | 10 6 1 1 | 94 59 | (-) 47864 | 0.003289 |
|
||
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.006603 |
|
||
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.004222 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.003485 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.003485 |
|
||
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.009220 |
|
||
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | 0.003665 |
|
||
| 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | 0.005369 |
|
||
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | 0.006368 |
|
||
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | -0.005592 |
|
||
| 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | -0.003790 |
|
||
| 8 2 1 3 | 7 3 2 1 | 15 42 | (+) 56893 | 0.003380 |
|
||
| 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | -0.003256 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9561
|
||
|
||
|
||
Printed all single excitations greater than 0.199339
|
||
|
||
|
||
Printed all double excitations greater than 0.003249
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54236
|
||
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= 0.757449
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3375043719 9.1839611371
|
||
2 0.6475216236 17.6199596846
|
||
3 0.7504010658 20.4194517143
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.147760937194846
|
||
@@ 6 2 -108.837743685503511
|
||
@@ 6 3 -108.734864243279972
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.1840 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.3767 %
|
||
|
||
Double Excitation Contribution : 7.6233 %
|
||
|
||
||T1||/||T2|| : 3.4810
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 33 | | 0.936294 |
|
||
| 6 1 | 2 3 | 34 | | -0.199956 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.101511 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.159401 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.059151 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9777
|
||
|
||
Printed all single excitations greater than 0.192226
|
||
|
||
Printed all double excitations greater than 0.055221
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6200 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1728 %
|
||
|
||
Double Excitation Contribution : 5.8272 %
|
||
|
||
||T1||/||T2|| : 4.0201
|
||
|
||
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 | 49 | | 0.960153 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.049294 |
|
||
| 7 1 3 2 | 4 11 1 1 | 104 56 | 9454 | 0.058640 |
|
||
| 6 1 1 1 | 12 22 1 2 | 12 49 | 24524 | 0.055229 |
|
||
| 6 1 1 1 | 4 18 1 3 | 4 72 | 27138 | -0.062603 |
|
||
| 6 1 1 1 | 3 18 2 3 | 19 72 | 27153 | -0.056994 |
|
||
| 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | -0.065466 |
|
||
| 2 1 5 1 | 8 17 1 3 | 92 71 | 27112 | -0.051579 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9721
|
||
|
||
Printed all single excitations greater than 0.194085
|
||
|
||
Printed all double excitations greater than 0.048279
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.4195 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.0380 %
|
||
|
||
Double Excitation Contribution : 12.9620 %
|
||
|
||
||T1||/||T2|| : 2.5913
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 100 | | 0.825560 |
|
||
| 6 1 | 2 3 | 34 | | 0.408124 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 11 22 1 1 | 11 67 | 11231 | 0.130413 |
|
||
| 6 1 2 2 | 5 11 1 1 | 89 56 | 9439 | 0.110249 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.126558 |
|
||
| 3 4 5 1 | 15 4 2 3 | 114 20 | 40358 | 0.101216 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.073164 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9534
|
||
|
||
Printed all single excitations greater than 0.186588
|
||
|
||
Printed all double excitations greater than 0.072005
|
||
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= 0.750401
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.337523 9.184457
|
||
2 0.647572 17.621340
|
||
3 0.750429 20.420223
|
||
|
||
Converged root to diff. -0.000028 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -108.734835890048174
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.1845 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.3817 %
|
||
|
||
Double Excitation Contribution : 7.6183 %
|
||
|
||
||T1||/||T2|| : 3.4823
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 33 | | 0.936320 |
|
||
| 6 1 | 2 3 | 34 | | -0.199961 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.101468 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.159337 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.059127 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9777
|
||
|
||
Printed all single excitations greater than 0.192231
|
||
|
||
Printed all double excitations greater than 0.055203
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6213 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1763 %
|
||
|
||
Double Excitation Contribution : 5.8237 %
|
||
|
||
||T1||/||T2|| : 4.0213
|
||
|
||
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 | 49 | | 0.960170 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.049265 |
|
||
| 7 1 3 2 | 4 11 1 1 | 104 56 | 9454 | 0.058627 |
|
||
| 6 1 1 1 | 12 22 1 2 | 12 49 | 24524 | 0.055199 |
|
||
| 6 1 1 1 | 4 18 1 3 | 4 72 | 27138 | -0.062571 |
|
||
| 6 1 1 1 | 3 18 2 3 | 19 72 | 27153 | -0.056960 |
|
||
| 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | -0.065444 |
|
||
| 2 1 5 1 | 8 17 1 3 | 92 71 | 27112 | -0.051554 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9721
|
||
|
||
Printed all single excitations greater than 0.194089
|
||
|
||
Printed all double excitations greater than 0.048265
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.4202 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.0621 %
|
||
|
||
Double Excitation Contribution : 12.9379 %
|
||
|
||
||T1||/||T2|| : 2.5941
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 100 | | 0.825711 |
|
||
| 6 1 | 2 3 | 34 | | 0.408132 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 11 22 1 1 | 11 67 | 11231 | 0.130294 |
|
||
| 6 1 2 2 | 5 11 1 1 | 89 56 | 9439 | 0.110157 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.126295 |
|
||
| 3 4 5 1 | 15 4 2 3 | 114 20 | 40358 | 0.101081 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.073011 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9534
|
||
|
||
Printed all single excitations greater than 0.186614
|
||
|
||
Printed all double excitations greater than 0.071939
|
||
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= 0.647572
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.337772 9.191252
|
||
2 0.648267 17.640245
|
||
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= 0.648267
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.337771 9.191216
|
||
2 0.648263 17.640141
|
||
|
||
Converged root to diff. 0.000004 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -108.837002044365519
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.1912 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.4557 %
|
||
|
||
Double Excitation Contribution : 7.5443 %
|
||
|
||
||T1||/||T2|| : 3.5007
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 33 | | 0.936707 |
|
||
| 6 1 | 2 3 | 34 | | -0.200011 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.100765 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.158372 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.058773 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9778
|
||
|
||
Printed all single excitations greater than 0.192308
|
||
|
||
Printed all double excitations greater than 0.054934
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6401 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2321 %
|
||
|
||
Double Excitation Contribution : 5.7679 %
|
||
|
||
||T1||/||T2|| : 4.0420
|
||
|
||
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 | 49 | | 0.960436 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.048684 |
|
||
| 7 1 3 2 | 4 11 1 1 | 104 56 | 9454 | 0.058359 |
|
||
| 6 1 1 1 | 12 22 1 2 | 12 49 | 24524 | 0.054551 |
|
||
| 6 1 1 1 | 4 18 1 3 | 4 72 | 27138 | -0.062133 |
|
||
| 6 1 1 1 | 3 18 2 3 | 19 72 | 27153 | -0.056504 |
|
||
| 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | -0.065156 |
|
||
| 2 1 5 1 | 8 17 1 3 | 92 71 | 27112 | -0.051220 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9722
|
||
|
||
Printed all single excitations greater than 0.194146
|
||
|
||
Printed all double excitations greater than 0.048033
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.337771
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.338491 9.210803
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.338491
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.338490 9.210769
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -109.146775748703789
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2108 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.6426 %
|
||
|
||
Double Excitation Contribution : 7.3574 %
|
||
|
||
||T1||/||T2|| : 3.5485
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 33 | | 0.937679 |
|
||
| 6 1 | 2 3 | 34 | | -0.200151 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.099025 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.155926 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.057839 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9781
|
||
|
||
Printed all single excitations greater than 0.192502
|
||
|
||
Printed all double excitations greater than 0.054249
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108358
|
||
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= 0.742040
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2896654370 7.8821974991
|
||
2 0.6381370237 17.3645917317
|
||
3 0.7330275710 19.9466948714
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.195599872103443
|
||
@@ 6 2 -108.847128285381672
|
||
@@ 6 3 -108.752237738110040
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8822 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3798 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3072 % / 1.3131 %
|
||
|
||
||T1||/||T2|| : 7.7923
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 33 | | 0.961108 |
|
||
| 6 1 | 2 3 | 34 | | -0.230627 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.057866 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.032832 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.031656 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | -0.025667 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9915
|
||
|
||
|
||
Printed all single excitations greater than 0.198373
|
||
|
||
|
||
Printed all double excitations greater than 0.025458
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3646 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2616 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3603 % / 1.3781 %
|
||
|
||
||T1||/||T2|| : 7.5182
|
||
|
||
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 | 49 | | 0.969688 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | 0.030008 |
|
||
| 6 1 1 1 | 4 18 1 3 | 4 72 | (-) 27138 | 0.031173 |
|
||
| 6 1 1 1 | 3 18 2 3 | 19 72 | (-) 27153 | 0.028485 |
|
||
| 2 1 5 1 | 8 17 1 3 | 92 71 | (-) 27112 | 0.026486 |
|
||
| 5 3 3 2 | 13 11 1 1 | 69 35 | (+) 42023 | 0.026850 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9718
|
||
|
||
|
||
Printed all single excitations greater than 0.198254
|
||
|
||
|
||
Printed all double excitations greater than 0.026370
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.9467 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1487 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4931 % / 5.3582 %
|
||
|
||
||T1||/||T2|| : 4.0113
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 100 | | 0.801392 |
|
||
| 6 1 | 2 3 | 34 | | 0.508877 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 11 22 1 1 | 11 67 | (-) 11231 | 0.056945 |
|
||
| 6 1 2 2 | 13 12 1 1 | 97 57 | (-) 9617 | -0.053185 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.102656 |
|
||
| 5 1 2 1 | 20 21 1 2 | 68 48 | (-) 24466 | 0.082426 |
|
||
| 3 4 5 1 | 15 4 2 3 | 114 20 | (-) 40358 | 0.061545 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | 0.081498 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9670
|
||
|
||
|
||
Printed all single excitations greater than 0.194061
|
||
|
||
|
||
Printed all double excitations greater than 0.048379
|
||
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= 0.733028
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.289675 7.882465
|
||
2 0.638173 17.365579
|
||
3 0.733076 19.948011
|
||
|
||
Converged root to diff. -0.000048 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -108.752189386893235
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8825 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3799 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3071 % / 1.3129 %
|
||
|
||
||T1||/||T2|| : 7.7927
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 33 | | 0.961108 |
|
||
| 6 1 | 2 3 | 34 | | -0.230632 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.057863 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.032833 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.031652 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | -0.025662 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9915
|
||
|
||
|
||
Printed all single excitations greater than 0.198373
|
||
|
||
|
||
Printed all double excitations greater than 0.025456
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3656 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2618 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3603 % / 1.3779 %
|
||
|
||
||T1||/||T2|| : 7.5186
|
||
|
||
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 | 49 | | 0.969682 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | 0.030008 |
|
||
| 6 1 1 1 | 4 18 1 3 | 4 72 | (-) 27138 | 0.031172 |
|
||
| 6 1 1 1 | 3 18 2 3 | 19 72 | (-) 27153 | 0.028484 |
|
||
| 2 1 5 1 | 8 17 1 3 | 92 71 | (-) 27112 | 0.026486 |
|
||
| 5 3 3 2 | 13 11 1 1 | 69 35 | (+) 42023 | 0.026850 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9718
|
||
|
||
|
||
Printed all single excitations greater than 0.198254
|
||
|
||
|
||
Printed all double excitations greater than 0.026368
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.9480 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1863 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4882 % / 5.3255 %
|
||
|
||
||T1||/||T2|| : 4.0250
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 100 | | 0.801487 |
|
||
| 6 1 | 2 3 | 34 | | 0.509082 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 11 22 1 1 | 11 67 | (-) 11231 | 0.056900 |
|
||
| 6 1 2 2 | 13 12 1 1 | 97 57 | (-) 9617 | -0.053046 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.102004 |
|
||
| 5 1 2 1 | 20 21 1 2 | 68 48 | (-) 24466 | 0.082352 |
|
||
| 3 4 5 1 | 15 4 2 3 | 114 20 | (-) 40358 | 0.061471 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | 0.080902 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9670
|
||
|
||
|
||
Printed all single excitations greater than 0.194099
|
||
|
||
|
||
Printed all double excitations greater than 0.048223
|
||
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= 0.638173
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.289942 7.889727
|
||
2 0.638802 17.382697
|
||
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= 0.638802
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.289942 7.889716
|
||
2 0.638800 17.382634
|
||
|
||
Converged root to diff. 0.000002 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -108.846465236382684
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8897 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3927 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3049 % / 1.3024 %
|
||
|
||
||T1||/||T2|| : 7.8241
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 33 | | 0.961177 |
|
||
| 6 1 | 2 3 | 34 | | -0.230634 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.057524 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.032696 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.031452 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | -0.025488 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9915
|
||
|
||
|
||
Printed all single excitations greater than 0.198386
|
||
|
||
|
||
Printed all double excitations greater than 0.025356
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3826 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2809 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3567 % / 1.3624 %
|
||
|
||
||T1||/||T2|| : 7.5611
|
||
|
||
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 | 49 | | 0.969683 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | 0.029682 |
|
||
| 6 1 1 1 | 4 18 1 3 | 4 72 | (-) 27138 | 0.030924 |
|
||
| 6 1 1 1 | 3 18 2 3 | 19 72 | (-) 27153 | 0.028253 |
|
||
| 2 1 5 1 | 8 17 1 3 | 92 71 | (-) 27112 | 0.026308 |
|
||
| 5 3 3 2 | 13 11 1 1 | 69 35 | (+) 42023 | 0.026611 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9718
|
||
|
||
|
||
Printed all single excitations greater than 0.198273
|
||
|
||
|
||
Printed all double excitations greater than 0.026223
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.289942
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.290796 7.912958
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.290796
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.290795 7.912944
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -109.194469958947835
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.9129 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4298 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2985 % / 1.2717 %
|
||
|
||
||T1||/||T2|| : 7.9175
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 33 | | 0.961378 |
|
||
| 6 1 | 2 3 | 34 | | -0.230637 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.056539 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.032311 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.030890 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9913
|
||
|
||
|
||
Printed all single excitations greater than 0.198424
|
||
|
||
|
||
Printed all double excitations greater than 0.025061
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54236
|
||
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= 0.757449
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3375043719 9.1839611371
|
||
2 0.6475216236 17.6199596846
|
||
3 0.7504010658 20.4194517143
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.147760937194860
|
||
@@ 7 2 -108.837743685503526
|
||
@@ 7 3 -108.734864243279503
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.1840 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.3767 %
|
||
|
||
Double Excitation Contribution : 7.6233 %
|
||
|
||
||T1||/||T2|| : 3.4810
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 33 | | 0.936294 |
|
||
| 7 1 | 2 3 | 34 | | -0.199956 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.159401 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.101511 |
|
||
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.059151 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9777
|
||
|
||
Printed all single excitations greater than 0.192226
|
||
|
||
Printed all double excitations greater than 0.055221
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6200 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1728 %
|
||
|
||
Double Excitation Contribution : 5.8272 %
|
||
|
||
||T1||/||T2|| : 4.0201
|
||
|
||
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 | 57 | | 0.960153 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.049294 |
|
||
| 5 1 1 3 | 6 14 2 1 | 34 67 | 11254 | 0.058640 |
|
||
| 7 1 1 1 | 12 22 1 2 | 12 49 | 32504 | 0.055229 |
|
||
| 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | -0.065466 |
|
||
| 5 2 3 2 | 4 2 1 1 | 60 83 | 36428 | -0.051579 |
|
||
| 3 2 5 2 | 2 2 1 1 | 86 83 | 36454 | -0.056994 |
|
||
| 3 2 5 2 | 2 2 2 1 | 101 83 | 36469 | -0.062603 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9721
|
||
|
||
Printed all single excitations greater than 0.194085
|
||
|
||
Printed all double excitations greater than 0.048279
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.4195 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.0380 %
|
||
|
||
Double Excitation Contribution : 12.9620 %
|
||
|
||
||T1||/||T2|| : 2.5913
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 100 | | 0.825560 |
|
||
| 7 1 | 2 3 | 34 | | 0.408124 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 11 14 1 1 | 11 67 | 11231 | 0.110249 |
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.126558 |
|
||
| 6 1 2 3 | 5 3 1 1 | 89 56 | 9439 | 0.130413 |
|
||
| 2 4 5 1 | 15 4 1 3 | 99 20 | 21305 | 0.101216 |
|
||
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.073164 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9534
|
||
|
||
Printed all single excitations greater than 0.186588
|
||
|
||
Printed all double excitations greater than 0.072005
|
||
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= 0.750401
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.337523 9.184457
|
||
2 0.647572 17.621340
|
||
3 0.750429 20.420223
|
||
|
||
Converged root to diff. -0.000028 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -108.734835890047705
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.1845 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.3817 %
|
||
|
||
Double Excitation Contribution : 7.6183 %
|
||
|
||
||T1||/||T2|| : 3.4823
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 33 | | 0.936320 |
|
||
| 7 1 | 2 3 | 34 | | -0.199961 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.159337 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.101468 |
|
||
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.059127 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9777
|
||
|
||
Printed all single excitations greater than 0.192231
|
||
|
||
Printed all double excitations greater than 0.055203
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6213 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1763 %
|
||
|
||
Double Excitation Contribution : 5.8237 %
|
||
|
||
||T1||/||T2|| : 4.0213
|
||
|
||
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 | 57 | | 0.960170 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.049265 |
|
||
| 5 1 1 3 | 6 14 2 1 | 34 67 | 11254 | 0.058627 |
|
||
| 7 1 1 1 | 12 22 1 2 | 12 49 | 32504 | 0.055199 |
|
||
| 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | -0.065444 |
|
||
| 5 2 3 2 | 4 2 1 1 | 60 83 | 36428 | -0.051554 |
|
||
| 3 2 5 2 | 2 2 1 1 | 86 83 | 36454 | -0.056960 |
|
||
| 3 2 5 2 | 2 2 2 1 | 101 83 | 36469 | -0.062571 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9721
|
||
|
||
Printed all single excitations greater than 0.194089
|
||
|
||
Printed all double excitations greater than 0.048265
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.4202 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.0621 %
|
||
|
||
Double Excitation Contribution : 12.9379 %
|
||
|
||
||T1||/||T2|| : 2.5941
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 100 | | 0.825711 |
|
||
| 7 1 | 2 3 | 34 | | 0.408132 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 11 14 1 1 | 11 67 | 11231 | 0.110157 |
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.126295 |
|
||
| 6 1 2 3 | 5 3 1 1 | 89 56 | 9439 | 0.130294 |
|
||
| 2 4 5 1 | 15 4 1 3 | 99 20 | 21305 | 0.101081 |
|
||
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.073011 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9534
|
||
|
||
Printed all single excitations greater than 0.186614
|
||
|
||
Printed all double excitations greater than 0.071939
|
||
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= 0.647572
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.337772 9.191252
|
||
2 0.648267 17.640245
|
||
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= 0.648267
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.337771 9.191216
|
||
2 0.648263 17.640141
|
||
|
||
Converged root to diff. 0.000004 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -108.837002044365533
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.1912 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.4557 %
|
||
|
||
Double Excitation Contribution : 7.5443 %
|
||
|
||
||T1||/||T2|| : 3.5007
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 33 | | 0.936707 |
|
||
| 7 1 | 2 3 | 34 | | -0.200011 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.158372 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.100765 |
|
||
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.058773 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9778
|
||
|
||
Printed all single excitations greater than 0.192308
|
||
|
||
Printed all double excitations greater than 0.054934
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6401 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2321 %
|
||
|
||
Double Excitation Contribution : 5.7679 %
|
||
|
||
||T1||/||T2|| : 4.0420
|
||
|
||
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 | 57 | | 0.960436 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.048684 |
|
||
| 5 1 1 3 | 6 14 2 1 | 34 67 | 11254 | 0.058359 |
|
||
| 7 1 1 1 | 12 22 1 2 | 12 49 | 32504 | 0.054551 |
|
||
| 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | -0.065156 |
|
||
| 5 2 3 2 | 4 2 1 1 | 60 83 | 36428 | -0.051220 |
|
||
| 3 2 5 2 | 2 2 1 1 | 86 83 | 36454 | -0.056504 |
|
||
| 3 2 5 2 | 2 2 2 1 | 101 83 | 36469 | -0.062133 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9722
|
||
|
||
Printed all single excitations greater than 0.194146
|
||
|
||
Printed all double excitations greater than 0.048033
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.337771
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.338491 9.210803
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.338491
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.338490 9.210769
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -109.146775748703803
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2108 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.6426 %
|
||
|
||
Double Excitation Contribution : 7.3574 %
|
||
|
||
||T1||/||T2|| : 3.5485
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 33 | | 0.937679 |
|
||
| 7 1 | 2 3 | 34 | | -0.200151 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.155926 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.099025 |
|
||
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.057839 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9781
|
||
|
||
Printed all single excitations greater than 0.192502
|
||
|
||
Printed all double excitations greater than 0.054249
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108358
|
||
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= 0.742040
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2896654370 7.8821974991
|
||
2 0.6381370237 17.3645917317
|
||
3 0.7330275710 19.9466948714
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.195599872103458
|
||
@@ 7 2 -108.847128285381700
|
||
@@ 7 3 -108.752237738109699
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8822 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3798 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3072 % / 1.3131 %
|
||
|
||
||T1||/||T2|| : 7.7923
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 33 | | 0.961108 |
|
||
| 7 1 | 2 3 | 34 | | -0.230627 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.032832 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.031656 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.057866 |
|
||
| 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.025667 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9915
|
||
|
||
|
||
Printed all single excitations greater than 0.198373
|
||
|
||
|
||
Printed all double excitations greater than 0.025458
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3646 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2616 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3603 % / 1.3781 %
|
||
|
||
||T1||/||T2|| : 7.5182
|
||
|
||
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 | 57 | | 0.969688 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | 0.030008 |
|
||
| 5 2 3 2 | 4 2 1 1 | 60 83 | (-) 36428 | 0.026486 |
|
||
| 3 2 5 2 | 2 2 1 1 | 86 83 | (+) 36454 | -0.026850 |
|
||
| 3 2 5 2 | 2 2 1 1 | 86 83 | (-) 36454 | 0.028485 |
|
||
| 3 2 5 2 | 2 2 2 1 | 101 83 | (-) 36469 | 0.031173 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9718
|
||
|
||
|
||
Printed all single excitations greater than 0.198254
|
||
|
||
|
||
Printed all double excitations greater than 0.026370
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.9467 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1487 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4931 % / 5.3582 %
|
||
|
||
||T1||/||T2|| : 4.0113
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 100 | | 0.801392 |
|
||
| 7 1 | 2 3 | 34 | | 0.508877 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.102656 |
|
||
| 5 1 1 3 | 19 15 1 1 | 19 68 | (-) 11409 | -0.053185 |
|
||
| 6 1 2 3 | 5 3 1 1 | 89 56 | (-) 9439 | 0.056945 |
|
||
| 2 4 5 1 | 15 4 1 3 | 99 20 | (-) 21305 | 0.061545 |
|
||
| 5 1 3 1 | 27 21 1 2 | 83 48 | (-) 32461 | 0.082426 |
|
||
| 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | 0.081498 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9670
|
||
|
||
|
||
Printed all single excitations greater than 0.194061
|
||
|
||
|
||
Printed all double excitations greater than 0.048379
|
||
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= 0.733028
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.289675 7.882465
|
||
2 0.638173 17.365579
|
||
3 0.733076 19.948011
|
||
|
||
Converged root to diff. -0.000048 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -108.752189386892880
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8825 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3799 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3071 % / 1.3129 %
|
||
|
||
||T1||/||T2|| : 7.7927
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 33 | | 0.961108 |
|
||
| 7 1 | 2 3 | 34 | | -0.230632 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.032833 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.031652 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.057863 |
|
||
| 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.025662 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9915
|
||
|
||
|
||
Printed all single excitations greater than 0.198373
|
||
|
||
|
||
Printed all double excitations greater than 0.025456
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3656 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2618 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3603 % / 1.3779 %
|
||
|
||
||T1||/||T2|| : 7.5186
|
||
|
||
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 | 57 | | 0.969682 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | 0.030008 |
|
||
| 5 2 3 2 | 4 2 1 1 | 60 83 | (-) 36428 | 0.026486 |
|
||
| 3 2 5 2 | 2 2 1 1 | 86 83 | (+) 36454 | -0.026850 |
|
||
| 3 2 5 2 | 2 2 1 1 | 86 83 | (-) 36454 | 0.028484 |
|
||
| 3 2 5 2 | 2 2 2 1 | 101 83 | (-) 36469 | 0.031172 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9718
|
||
|
||
|
||
Printed all single excitations greater than 0.198254
|
||
|
||
|
||
Printed all double excitations greater than 0.026368
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.9480 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1863 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4882 % / 5.3255 %
|
||
|
||
||T1||/||T2|| : 4.0250
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 100 | | 0.801487 |
|
||
| 7 1 | 2 3 | 34 | | 0.509082 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.102004 |
|
||
| 5 1 1 3 | 19 15 1 1 | 19 68 | (-) 11409 | -0.053046 |
|
||
| 6 1 2 3 | 5 3 1 1 | 89 56 | (-) 9439 | 0.056900 |
|
||
| 2 4 5 1 | 15 4 1 3 | 99 20 | (-) 21305 | 0.061471 |
|
||
| 5 1 3 1 | 27 21 1 2 | 83 48 | (-) 32461 | 0.082352 |
|
||
| 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | 0.080902 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9670
|
||
|
||
|
||
Printed all single excitations greater than 0.194099
|
||
|
||
|
||
Printed all double excitations greater than 0.048223
|
||
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= 0.638173
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.289942 7.889727
|
||
2 0.638802 17.382697
|
||
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= 0.638802
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.289942 7.889716
|
||
2 0.638800 17.382634
|
||
|
||
Converged root to diff. 0.000002 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -108.846465236382699
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8897 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3927 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3049 % / 1.3024 %
|
||
|
||
||T1||/||T2|| : 7.8241
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 33 | | 0.961177 |
|
||
| 7 1 | 2 3 | 34 | | -0.230634 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.032696 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.031452 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.057524 |
|
||
| 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.025488 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9915
|
||
|
||
|
||
Printed all single excitations greater than 0.198386
|
||
|
||
|
||
Printed all double excitations greater than 0.025356
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3826 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2809 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3567 % / 1.3624 %
|
||
|
||
||T1||/||T2|| : 7.5611
|
||
|
||
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 | 57 | | 0.969683 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | 0.029682 |
|
||
| 5 2 3 2 | 4 2 1 1 | 60 83 | (-) 36428 | 0.026308 |
|
||
| 3 2 5 2 | 2 2 1 1 | 86 83 | (+) 36454 | -0.026611 |
|
||
| 3 2 5 2 | 2 2 1 1 | 86 83 | (-) 36454 | 0.028253 |
|
||
| 3 2 5 2 | 2 2 2 1 | 101 83 | (-) 36469 | 0.030924 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9718
|
||
|
||
|
||
Printed all single excitations greater than 0.198273
|
||
|
||
|
||
Printed all double excitations greater than 0.026223
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.289942
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.290796 7.912958
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.290796
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.290795 7.912944
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -109.194469958947849
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.9129 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4298 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2985 % / 1.2717 %
|
||
|
||
||T1||/||T2|| : 7.9175
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 33 | | 0.961378 |
|
||
| 7 1 | 2 3 | 34 | | -0.230637 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.032311 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.030890 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.056539 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9913
|
||
|
||
|
||
Printed all single excitations greater than 0.198424
|
||
|
||
|
||
Printed all double excitations greater than 0.025061
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 49532
|
||
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= 0.827531
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3529017207 9.6029443113
|
||
2 0.3679313913 10.0119224522
|
||
3 0.8134107657 22.1340328657
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.132363588389154
|
||
@@ 8 2 -109.117333917802782
|
||
@@ 8 3 -108.671854543436993
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.6029 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2737 %
|
||
|
||
Double Excitation Contribution : 2.7263 %
|
||
|
||
||T1||/||T2|| : 5.9733
|
||
|
||
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 | 41 | | 0.678162 |
|
||
| 7 2 | 1 1 | 25 | | -0.678162 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 6 1 1 1 | 6 25 | 4086 | -0.007635 |
|
||
| 5 3 1 2 | 21 1 1 1 | 21 25 | 4101 | 0.007635 |
|
||
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | 0.011415 |
|
||
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.008207 |
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | -0.008472 |
|
||
| 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | 0.007279 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.008251 |
|
||
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.010407 |
|
||
| 7 3 3 2 | 10 11 1 1 | 110 35 | 5890 | 0.007294 |
|
||
| 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | 0.009749 |
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | -0.016931 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | 0.012345 |
|
||
| 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | 0.010795 |
|
||
| 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | 0.011079 |
|
||
| 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | 0.007362 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.009741 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | -0.019778 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | -0.012022 |
|
||
| 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | 0.011079 |
|
||
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | -0.009981 |
|
||
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | 0.012148 |
|
||
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | 0.008451 |
|
||
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.010407 |
|
||
| 5 2 1 3 | 12 3 2 1 | 40 42 | 7010 | -0.007294 |
|
||
| 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | -0.009749 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | -0.009741 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | 0.019778 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | 0.012022 |
|
||
| 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | -0.011079 |
|
||
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | 0.009981 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.016931 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | -0.012345 |
|
||
| 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | -0.010795 |
|
||
| 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | -0.011079 |
|
||
| 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | -0.007362 |
|
||
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | -0.012148 |
|
||
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | -0.008451 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | 0.008472 |
|
||
| 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | -0.007280 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | -0.008251 |
|
||
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | -0.011415 |
|
||
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.008207 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | 0.008545 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.019221 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | 0.010338 |
|
||
| 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | 0.008496 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.019221 |
|
||
| 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | -0.010338 |
|
||
| 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | 0.008496 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.009616 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | -0.009040 |
|
||
| 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | 0.008892 |
|
||
| 2 3 5 1 | 3 1 2 2 | 102 16 | 13712 | -0.007771 |
|
||
| 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | 0.007590 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | 0.015940 |
|
||
| 2 3 5 1 | 14 2 1 3 | 98 32 | 15532 | 0.008229 |
|
||
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | -0.015940 |
|
||
| 2 3 5 1 | 13 2 2 3 | 112 32 | 15546 | 0.008229 |
|
||
| 5 4 2 2 | 12 5 1 1 | 60 50 | 17546 | 0.010855 |
|
||
| 5 4 2 2 | 13 5 1 1 | 61 50 | 17547 | 0.006743 |
|
||
| 5 4 2 2 | 22 5 1 1 | 70 50 | 17556 | -0.010855 |
|
||
| 5 4 2 2 | 26 5 1 1 | 74 50 | 17560 | -0.006743 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.020485 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | -0.020485 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | -0.013251 |
|
||
| 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | -0.013251 |
|
||
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | -0.009113 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | -0.008545 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.019221 |
|
||
| 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | -0.010338 |
|
||
| 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | 0.008496 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.019221 |
|
||
| 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | -0.010338 |
|
||
| 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | -0.008496 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | -0.015940 |
|
||
| 7 2 1 1 | 11 3 1 3 | 11 33 | 28327 | -0.008229 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | -0.009616 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | 0.009040 |
|
||
| 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | -0.008892 |
|
||
| 3 2 5 1 | 3 1 2 2 | 102 16 | 26480 | 0.007771 |
|
||
| 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | -0.007590 |
|
||
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | -0.015940 |
|
||
| 3 2 5 1 | 5 2 2 3 | 104 32 | 28306 | 0.008229 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | 0.020485 |
|
||
| 7 1 1 2 | 14 13 3 1 | 46 58 | 31212 | -0.010855 |
|
||
| 8 1 2 2 | 2 13 1 1 | 50 58 | 31216 | -0.006743 |
|
||
| 5 1 3 2 | 15 13 1 1 | 71 58 | 31237 | -0.010855 |
|
||
| 5 1 3 2 | 16 13 1 1 | 72 58 | 31238 | -0.006743 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | 0.013251 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.020485 |
|
||
| 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | -0.013251 |
|
||
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | 0.009113 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.010407 |
|
||
| 8 1 1 1 | 2 3 2 3 | 10 57 | 41478 | -0.007294 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | 0.009557 |
|
||
| 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | -0.011079 |
|
||
| 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | 0.006796 |
|
||
| 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | 0.010890 |
|
||
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | -0.008894 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | 0.013833 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | 0.009758 |
|
||
| 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | -0.009749 |
|
||
| 7 1 2 1 | 10 3 1 3 | 34 57 | 41502 | 0.006955 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | -0.008850 |
|
||
| 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | -0.010685 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.012148 |
|
||
| 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | -0.008451 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | -0.011578 |
|
||
| 6 1 3 1 | 7 8 1 3 | 47 62 | 41875 | -0.007295 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | 0.009307 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | 0.016990 |
|
||
| 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | 0.011079 |
|
||
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.009415 |
|
||
| 4 1 5 1 | 2 5 1 3 | 58 59 | 41670 | 0.006989 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.008550 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.010407 |
|
||
| 8 2 1 2 | 2 13 3 1 | 18 94 | 44150 | -0.007294 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | -0.009307 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | -0.016990 |
|
||
| 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | -0.011079 |
|
||
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.009415 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | -0.009758 |
|
||
| 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | -0.009749 |
|
||
| 6 2 3 2 | 2 13 1 1 | 42 94 | 44174 | -0.006955 |
|
||
| 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | 0.010685 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.012148 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | -0.009557 |
|
||
| 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | 0.011079 |
|
||
| 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | -0.006796 |
|
||
| 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | -0.008451 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | 0.011578 |
|
||
| 4 2 5 2 | 2 15 2 1 | 66 96 | 44342 | -0.006989 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | -0.013833 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | 0.008850 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.008550 |
|
||
| 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | -0.010890 |
|
||
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | 0.008894 |
|
||
| 7 3 2 3 | 16 3 1 1 | 40 99 | 44532 | 0.007295 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9680
|
||
|
||
Printed all single excitations greater than 0.197255
|
||
|
||
Printed all double excitations greater than 0.006605
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0119 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8261 %
|
||
|
||
Double Excitation Contribution : 4.1739 %
|
||
|
||
||T1||/||T2|| : 4.7915
|
||
|
||
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 | 41 | | 0.676098 |
|
||
| 7 2 | 1 1 | 25 | | 0.676098 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.070019 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.043971 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.070019 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.043971 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9633
|
||
|
||
Printed all single excitations greater than 0.195782
|
||
|
||
Printed all double excitations greater than 0.040860
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.1340 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.2643 %
|
||
|
||
Double Excitation Contribution : 9.7357 %
|
||
|
||
||T1||/||T2|| : 3.0449
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 2 1 | 42 | | 0.653063 |
|
||
| 7 2 | 2 1 | 26 | | 0.652992 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.071016 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | -0.071011 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | -0.085692 |
|
||
| 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | 0.067126 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | -0.068393 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | -0.068399 |
|
||
| 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | 0.067135 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | -0.085699 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9466
|
||
|
||
Printed all single excitations greater than 0.190015
|
||
|
||
Printed all double excitations greater than 0.062404
|
||
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= 0.813411
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.353003 9.605697
|
||
2 0.368048 10.015088
|
||
3 0.813520 22.137010
|
||
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= 0.813520
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.353002 9.605677
|
||
2 0.368047 10.015065
|
||
3 0.813519 22.136990
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -108.671745874082859
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.6057 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2742 %
|
||
|
||
Double Excitation Contribution : 2.7258 %
|
||
|
||
||T1||/||T2|| : 5.9739
|
||
|
||
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 | 41 | | 0.678161 |
|
||
| 7 2 | 1 1 | 25 | | -0.678161 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 6 1 1 1 | 6 25 | 4086 | -0.007635 |
|
||
| 5 3 1 2 | 21 1 1 1 | 21 25 | 4101 | 0.007635 |
|
||
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | 0.011412 |
|
||
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.008206 |
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | -0.008470 |
|
||
| 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | 0.007282 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.008251 |
|
||
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.010406 |
|
||
| 7 3 3 2 | 10 11 1 1 | 110 35 | 5890 | 0.007294 |
|
||
| 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | 0.009745 |
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | -0.016930 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | 0.012351 |
|
||
| 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | 0.010799 |
|
||
| 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | 0.011079 |
|
||
| 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | 0.007367 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.009742 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | -0.019782 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | -0.012024 |
|
||
| 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | 0.011079 |
|
||
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | -0.009984 |
|
||
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | 0.012146 |
|
||
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | 0.008451 |
|
||
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.010406 |
|
||
| 5 2 1 3 | 12 3 2 1 | 40 42 | 7010 | -0.007294 |
|
||
| 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | -0.009745 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | -0.009742 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | 0.019782 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | 0.012024 |
|
||
| 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | -0.011079 |
|
||
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | 0.009984 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.016930 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | -0.012351 |
|
||
| 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | -0.010799 |
|
||
| 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | -0.011079 |
|
||
| 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | -0.007367 |
|
||
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | -0.012146 |
|
||
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | -0.008451 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | 0.008470 |
|
||
| 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | -0.007282 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | -0.008251 |
|
||
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | -0.011412 |
|
||
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.008206 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | 0.008545 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.019217 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | 0.010338 |
|
||
| 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | 0.008496 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.019217 |
|
||
| 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | -0.010338 |
|
||
| 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | 0.008496 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.009613 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | -0.009037 |
|
||
| 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | 0.008892 |
|
||
| 2 3 5 1 | 3 1 2 2 | 102 16 | 13712 | -0.007771 |
|
||
| 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | 0.007588 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | 0.015935 |
|
||
| 2 3 5 1 | 14 2 1 3 | 98 32 | 15532 | 0.008230 |
|
||
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | -0.015935 |
|
||
| 2 3 5 1 | 13 2 2 3 | 112 32 | 15546 | 0.008230 |
|
||
| 5 4 2 2 | 12 5 1 1 | 60 50 | 17546 | 0.010855 |
|
||
| 5 4 2 2 | 13 5 1 1 | 61 50 | 17547 | 0.006743 |
|
||
| 5 4 2 2 | 22 5 1 1 | 70 50 | 17556 | -0.010855 |
|
||
| 5 4 2 2 | 26 5 1 1 | 74 50 | 17560 | -0.006743 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.020482 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | -0.020482 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | -0.013250 |
|
||
| 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | -0.013250 |
|
||
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | -0.009110 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | -0.008545 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.019217 |
|
||
| 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | -0.010338 |
|
||
| 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | 0.008496 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.019217 |
|
||
| 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | -0.010338 |
|
||
| 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | -0.008496 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | -0.015935 |
|
||
| 7 2 1 1 | 11 3 1 3 | 11 33 | 28327 | -0.008230 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | -0.009613 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | 0.009037 |
|
||
| 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | -0.008892 |
|
||
| 3 2 5 1 | 3 1 2 2 | 102 16 | 26480 | 0.007771 |
|
||
| 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | -0.007588 |
|
||
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | -0.015935 |
|
||
| 3 2 5 1 | 5 2 2 3 | 104 32 | 28306 | 0.008230 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | 0.020482 |
|
||
| 7 1 1 2 | 14 13 3 1 | 46 58 | 31212 | -0.010855 |
|
||
| 8 1 2 2 | 2 13 1 1 | 50 58 | 31216 | -0.006743 |
|
||
| 5 1 3 2 | 15 13 1 1 | 71 58 | 31237 | -0.010855 |
|
||
| 5 1 3 2 | 16 13 1 1 | 72 58 | 31238 | -0.006743 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | 0.013250 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.020482 |
|
||
| 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | -0.013250 |
|
||
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | 0.009110 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.010406 |
|
||
| 8 1 1 1 | 2 3 2 3 | 10 57 | 41478 | -0.007294 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | 0.009564 |
|
||
| 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | -0.011079 |
|
||
| 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | 0.006803 |
|
||
| 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | 0.010884 |
|
||
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | -0.008892 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | 0.013826 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | 0.009748 |
|
||
| 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | -0.009745 |
|
||
| 7 1 2 1 | 10 3 1 3 | 34 57 | 41502 | 0.006953 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | -0.008848 |
|
||
| 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | -0.010678 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.012146 |
|
||
| 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | -0.008451 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | -0.011568 |
|
||
| 6 1 3 1 | 7 8 1 3 | 47 62 | 41875 | -0.007294 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | 0.009289 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | 0.016995 |
|
||
| 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | 0.011079 |
|
||
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.009420 |
|
||
| 4 1 5 1 | 2 5 1 3 | 58 59 | 41670 | 0.006987 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.008545 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.010406 |
|
||
| 8 2 1 2 | 2 13 3 1 | 18 94 | 44150 | -0.007294 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | -0.009289 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | -0.016995 |
|
||
| 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | -0.011079 |
|
||
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.009420 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | -0.009748 |
|
||
| 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | -0.009745 |
|
||
| 6 2 3 2 | 2 13 1 1 | 42 94 | 44174 | -0.006953 |
|
||
| 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | 0.010678 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.012146 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | -0.009564 |
|
||
| 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | 0.011079 |
|
||
| 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | -0.006803 |
|
||
| 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | -0.008451 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | 0.011568 |
|
||
| 4 2 5 2 | 2 15 2 1 | 66 96 | 44342 | -0.006987 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | -0.013826 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | 0.008848 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.008545 |
|
||
| 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | -0.010885 |
|
||
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | 0.008892 |
|
||
| 7 3 2 3 | 16 3 1 1 | 40 99 | 44532 | 0.007294 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9680
|
||
|
||
Printed all single excitations greater than 0.197255
|
||
|
||
Printed all double excitations greater than 0.006604
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0151 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8293 %
|
||
|
||
Double Excitation Contribution : 4.1707 %
|
||
|
||
||T1||/||T2|| : 4.7934
|
||
|
||
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 | 41 | | 0.676103 |
|
||
| 7 2 | 1 1 | 25 | | 0.676103 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.069936 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.043944 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.069936 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.043944 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9633
|
||
|
||
Printed all single excitations greater than 0.195785
|
||
|
||
Printed all double excitations greater than 0.040845
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.1370 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.2870 %
|
||
|
||
Double Excitation Contribution : 9.7130 %
|
||
|
||
||T1||/||T2|| : 3.0488
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 2 1 | 42 | | 0.653141 |
|
||
| 7 2 | 2 1 | 26 | | 0.653073 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.070962 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | -0.070956 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | -0.085554 |
|
||
| 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | 0.066962 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | -0.068323 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | -0.068330 |
|
||
| 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | 0.066969 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | -0.085561 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9466
|
||
|
||
Printed all single excitations greater than 0.190039
|
||
|
||
Printed all double excitations greater than 0.062331
|
||
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= 0.368047
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.355664 9.678101
|
||
2 0.371055 10.096922
|
||
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= 0.371055
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.355649 9.677715
|
||
2 0.371039 10.096483
|
||
|
||
Converged root to diff. 0.000016 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -109.114226365715268
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.6777 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2893 %
|
||
|
||
Double Excitation Contribution : 2.7107 %
|
||
|
||
||T1||/||T2|| : 5.9910
|
||
|
||
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 | 41 | | 0.678030 |
|
||
| 7 2 | 1 1 | 25 | | -0.678030 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 6 1 1 1 | 6 25 | 4086 | -0.007618 |
|
||
| 5 3 1 2 | 21 1 1 1 | 21 25 | 4101 | 0.007618 |
|
||
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | 0.011395 |
|
||
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.008229 |
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | -0.008452 |
|
||
| 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | 0.007316 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.008260 |
|
||
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.010352 |
|
||
| 7 3 3 2 | 10 11 1 1 | 110 35 | 5890 | 0.007285 |
|
||
| 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | 0.009641 |
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | -0.016989 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | 0.012515 |
|
||
| 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | 0.010945 |
|
||
| 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | 0.011059 |
|
||
| 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | 0.007482 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.009802 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | -0.019843 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | -0.012128 |
|
||
| 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | 0.011059 |
|
||
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | -0.010071 |
|
||
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | 0.012074 |
|
||
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | 0.008430 |
|
||
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.010352 |
|
||
| 5 2 1 3 | 12 3 2 1 | 40 42 | 7010 | -0.007285 |
|
||
| 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | -0.009641 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | -0.009802 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | 0.019843 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | 0.012128 |
|
||
| 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | -0.011059 |
|
||
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | 0.010071 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.016989 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | -0.012515 |
|
||
| 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | -0.010945 |
|
||
| 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | -0.011059 |
|
||
| 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | -0.007482 |
|
||
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | -0.012074 |
|
||
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | -0.008430 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | 0.008452 |
|
||
| 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | -0.007316 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | -0.008260 |
|
||
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | -0.011395 |
|
||
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.008229 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | 0.008543 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.019109 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | 0.010325 |
|
||
| 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | 0.008484 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.019109 |
|
||
| 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | -0.010325 |
|
||
| 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | 0.008484 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.009522 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | -0.008936 |
|
||
| 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | 0.008830 |
|
||
| 2 3 5 1 | 3 1 2 2 | 102 16 | 13712 | -0.007763 |
|
||
| 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | 0.007554 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | 0.015766 |
|
||
| 2 3 5 1 | 14 2 1 3 | 98 32 | 15532 | 0.008229 |
|
||
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | -0.015766 |
|
||
| 2 3 5 1 | 13 2 2 3 | 112 32 | 15546 | 0.008229 |
|
||
| 5 4 2 2 | 12 5 1 1 | 60 50 | 17546 | 0.010824 |
|
||
| 5 4 2 2 | 13 5 1 1 | 61 50 | 17547 | 0.006742 |
|
||
| 5 4 2 2 | 22 5 1 1 | 70 50 | 17556 | -0.010824 |
|
||
| 5 4 2 2 | 26 5 1 1 | 74 50 | 17560 | -0.006742 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.020359 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | -0.020359 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | -0.013231 |
|
||
| 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | -0.013231 |
|
||
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | -0.009060 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | -0.008543 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.019109 |
|
||
| 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | -0.010325 |
|
||
| 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | 0.008484 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.019109 |
|
||
| 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | -0.010325 |
|
||
| 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | -0.008484 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | -0.015766 |
|
||
| 7 2 1 1 | 11 3 1 3 | 11 33 | 28327 | -0.008229 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | -0.009522 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | 0.008936 |
|
||
| 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | -0.008830 |
|
||
| 3 2 5 1 | 3 1 2 2 | 102 16 | 26480 | 0.007763 |
|
||
| 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | -0.007554 |
|
||
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | -0.015766 |
|
||
| 3 2 5 1 | 5 2 2 3 | 104 32 | 28306 | 0.008229 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | 0.020359 |
|
||
| 7 1 1 2 | 14 13 3 1 | 46 58 | 31212 | -0.010824 |
|
||
| 8 1 2 2 | 2 13 1 1 | 50 58 | 31216 | -0.006742 |
|
||
| 5 1 3 2 | 15 13 1 1 | 71 58 | 31237 | -0.010824 |
|
||
| 5 1 3 2 | 16 13 1 1 | 72 58 | 31238 | -0.006742 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | 0.013231 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.020359 |
|
||
| 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | -0.013231 |
|
||
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | 0.009060 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.010352 |
|
||
| 8 1 1 1 | 2 3 2 3 | 10 57 | 41478 | -0.007285 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | 0.009768 |
|
||
| 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | -0.011059 |
|
||
| 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | 0.006954 |
|
||
| 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | 0.010722 |
|
||
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | -0.008854 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | 0.013665 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | 0.009450 |
|
||
| 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | -0.009641 |
|
||
| 7 1 2 1 | 10 3 1 3 | 34 57 | 41502 | 0.006871 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | -0.008823 |
|
||
| 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | -0.010450 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.012074 |
|
||
| 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | -0.008430 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | -0.011335 |
|
||
| 6 1 3 1 | 7 8 1 3 | 47 62 | 41875 | -0.007262 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | 0.008815 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | 0.017096 |
|
||
| 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | 0.011059 |
|
||
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.009543 |
|
||
| 4 1 5 1 | 2 5 1 3 | 58 59 | 41670 | 0.006939 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.008441 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.010352 |
|
||
| 8 2 1 2 | 2 13 3 1 | 18 94 | 44150 | -0.007285 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | -0.008815 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | -0.017096 |
|
||
| 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | -0.011059 |
|
||
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.009543 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | -0.009450 |
|
||
| 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | -0.009641 |
|
||
| 6 2 3 2 | 2 13 1 1 | 42 94 | 44174 | -0.006871 |
|
||
| 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | 0.010450 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.012074 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | -0.009768 |
|
||
| 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | 0.011059 |
|
||
| 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | -0.006954 |
|
||
| 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | -0.008430 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | 0.011335 |
|
||
| 4 2 5 2 | 2 15 2 1 | 66 96 | 44342 | -0.006939 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | -0.013665 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | 0.008823 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.008441 |
|
||
| 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | -0.010722 |
|
||
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | 0.008854 |
|
||
| 7 3 2 3 | 16 3 1 1 | 40 99 | 44532 | 0.007262 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9678
|
||
|
||
Printed all single excitations greater than 0.197271
|
||
|
||
Printed all double excitations greater than 0.006586
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0965 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9270 %
|
||
|
||
Double Excitation Contribution : 4.0730 %
|
||
|
||
||T1||/||T2|| : 4.8530
|
||
|
||
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 | 41 | | 0.676272 |
|
||
| 7 2 | 1 1 | 25 | | 0.676272 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.067259 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.043386 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.067259 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.043386 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9631
|
||
|
||
Printed all single excitations greater than 0.195885
|
||
|
||
Printed all double excitations greater than 0.040364
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.355649
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.355724 9.679753
|
||
|
||
Converged root to diff. -0.000075 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -109.129540922798284
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.6798 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2897 %
|
||
|
||
Double Excitation Contribution : 2.7103 %
|
||
|
||
||T1||/||T2|| : 5.9913
|
||
|
||
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 | 41 | | 0.678029 |
|
||
| 7 2 | 1 1 | 25 | | -0.678029 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 6 1 1 1 | 6 25 | 4086 | -0.007618 |
|
||
| 5 3 1 2 | 21 1 1 1 | 21 25 | 4101 | 0.007618 |
|
||
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | 0.011395 |
|
||
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.008228 |
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | -0.008452 |
|
||
| 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | 0.007317 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.008259 |
|
||
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.010351 |
|
||
| 7 3 3 2 | 10 11 1 1 | 110 35 | 5890 | 0.007285 |
|
||
| 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | 0.009641 |
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | -0.016993 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | 0.012514 |
|
||
| 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | 0.010946 |
|
||
| 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | 0.011059 |
|
||
| 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | 0.007485 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.009805 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | -0.019842 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | -0.012129 |
|
||
| 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | 0.011059 |
|
||
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | -0.010074 |
|
||
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | 0.012074 |
|
||
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | 0.008430 |
|
||
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.010351 |
|
||
| 5 2 1 3 | 12 3 2 1 | 40 42 | 7010 | -0.007285 |
|
||
| 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | -0.009641 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | -0.009805 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | 0.019842 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | 0.012129 |
|
||
| 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | -0.011059 |
|
||
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | 0.010074 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.016993 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | -0.012514 |
|
||
| 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | -0.010946 |
|
||
| 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | -0.011059 |
|
||
| 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | -0.007485 |
|
||
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | -0.012074 |
|
||
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | -0.008430 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | 0.008452 |
|
||
| 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | -0.007317 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | -0.008259 |
|
||
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | -0.011395 |
|
||
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.008228 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | 0.008543 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.019106 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | 0.010325 |
|
||
| 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | 0.008484 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.019106 |
|
||
| 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | -0.010325 |
|
||
| 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | 0.008484 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.009520 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | -0.008933 |
|
||
| 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | 0.008828 |
|
||
| 2 3 5 1 | 3 1 2 2 | 102 16 | 13712 | -0.007763 |
|
||
| 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | 0.007553 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | 0.015764 |
|
||
| 2 3 5 1 | 14 2 1 3 | 98 32 | 15532 | 0.008230 |
|
||
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | -0.015764 |
|
||
| 2 3 5 1 | 13 2 2 3 | 112 32 | 15546 | 0.008230 |
|
||
| 5 4 2 2 | 12 5 1 1 | 60 50 | 17546 | 0.010823 |
|
||
| 5 4 2 2 | 13 5 1 1 | 61 50 | 17547 | 0.006742 |
|
||
| 5 4 2 2 | 22 5 1 1 | 70 50 | 17556 | -0.010823 |
|
||
| 5 4 2 2 | 26 5 1 1 | 74 50 | 17560 | -0.006742 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.020358 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | -0.020358 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | -0.013231 |
|
||
| 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | -0.013231 |
|
||
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | -0.009060 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | -0.008543 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.019106 |
|
||
| 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | -0.010325 |
|
||
| 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | 0.008484 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.019106 |
|
||
| 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | -0.010325 |
|
||
| 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | -0.008484 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | -0.015764 |
|
||
| 7 2 1 1 | 11 3 1 3 | 11 33 | 28327 | -0.008230 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | -0.009520 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | 0.008933 |
|
||
| 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | -0.008828 |
|
||
| 3 2 5 1 | 3 1 2 2 | 102 16 | 26480 | 0.007763 |
|
||
| 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | -0.007553 |
|
||
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | -0.015764 |
|
||
| 3 2 5 1 | 5 2 2 3 | 104 32 | 28306 | 0.008230 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | 0.020358 |
|
||
| 7 1 1 2 | 14 13 3 1 | 46 58 | 31212 | -0.010823 |
|
||
| 8 1 2 2 | 2 13 1 1 | 50 58 | 31216 | -0.006742 |
|
||
| 5 1 3 2 | 15 13 1 1 | 71 58 | 31237 | -0.010823 |
|
||
| 5 1 3 2 | 16 13 1 1 | 72 58 | 31238 | -0.006742 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | 0.013231 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.020358 |
|
||
| 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | -0.013231 |
|
||
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | 0.009060 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.010351 |
|
||
| 8 1 1 1 | 2 3 2 3 | 10 57 | 41478 | -0.007285 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | 0.009767 |
|
||
| 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | -0.011059 |
|
||
| 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | 0.006959 |
|
||
| 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | 0.010717 |
|
||
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | -0.008853 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | 0.013659 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | 0.009443 |
|
||
| 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | -0.009641 |
|
||
| 7 1 2 1 | 10 3 1 3 | 34 57 | 41502 | 0.006871 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | -0.008821 |
|
||
| 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | -0.010449 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.012074 |
|
||
| 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | -0.008430 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | -0.011329 |
|
||
| 6 1 3 1 | 7 8 1 3 | 47 62 | 41875 | -0.007262 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | 0.008806 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | 0.017095 |
|
||
| 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | 0.011059 |
|
||
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.009547 |
|
||
| 4 1 5 1 | 2 5 1 3 | 58 59 | 41670 | 0.006937 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.008437 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.010351 |
|
||
| 8 2 1 2 | 2 13 3 1 | 18 94 | 44150 | -0.007285 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | -0.008806 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | -0.017095 |
|
||
| 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | -0.011059 |
|
||
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.009547 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | -0.009443 |
|
||
| 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | -0.009641 |
|
||
| 6 2 3 2 | 2 13 1 1 | 42 94 | 44174 | -0.006871 |
|
||
| 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | 0.010449 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.012074 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | -0.009767 |
|
||
| 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | 0.011059 |
|
||
| 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | -0.006959 |
|
||
| 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | -0.008430 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | 0.011329 |
|
||
| 4 2 5 2 | 2 15 2 1 | 66 96 | 44342 | -0.006937 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | -0.013659 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | 0.008821 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.008437 |
|
||
| 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | -0.010717 |
|
||
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | 0.008853 |
|
||
| 7 3 2 3 | 16 3 1 1 | 40 99 | 44532 | 0.007262 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9678
|
||
|
||
Printed all single excitations greater than 0.197271
|
||
|
||
Printed all double excitations greater than 0.006585
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 98992
|
||
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= 0.820262
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3161416467 8.6026518122
|
||
2 0.3454090876 9.3990593912
|
||
3 0.7566258596 20.5888369680
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.169123662456968
|
||
@@ 8 2 -109.139856221563903
|
||
@@ 8 3 -108.728639449553611
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6027 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2885 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1206 % / 0.5909 %
|
||
|
||
||T1||/||T2|| : 11.8127
|
||
|
||
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 | 41 | | 0.680170 |
|
||
| 7 2 | 1 1 | 25 | | 0.680170 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 6 1 1 1 | 6 25 | (-) 4086 | 0.003900 |
|
||
| 5 3 1 2 | 21 1 1 1 | 21 25 | (-) 4101 | 0.003900 |
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | -0.005609 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | 0.004367 |
|
||
| 1 3 5 2 | 4 1 2 1 | 147 25 | (-) 4227 | -0.003453 |
|
||
| 1 3 5 2 | 19 1 2 1 | 162 25 | (-) 4242 | -0.003453 |
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.004698 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | -0.005897 |
|
||
| 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | -0.004341 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.008951 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | -0.007637 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | -0.006450 |
|
||
| 1 3 5 2 | 1 11 2 1 | 144 35 | (-) 5924 | -0.004279 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.005998 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.008951 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | -0.003999 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | -0.007637 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | -0.005216 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | -0.006450 |
|
||
| 5 2 1 3 | 3 3 3 1 | 59 42 | (-) 7029 | -0.004279 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.004698 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | -0.005897 |
|
||
| 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | -0.004341 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | -0.005609 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | 0.004367 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.004308 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.009822 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.005270 |
|
||
| 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.004386 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | 0.004377 |
|
||
| 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | 0.003502 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.005027 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.004409 |
|
||
| 8 3 3 1 | 6 2 1 3 | 82 32 | (-) 15516 | -0.004308 |
|
||
| 2 3 5 1 | 3 1 2 2 | 102 16 | (-) 13712 | 0.003804 |
|
||
| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | -0.003885 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.007879 |
|
||
| 2 3 5 1 | 14 2 1 3 | 98 32 | (-) 15532 | -0.004118 |
|
||
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | -0.004573 |
|
||
| 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | 0.004476 |
|
||
| 2 3 5 1 | 9 2 2 3 | 108 32 | (-) 15542 | 0.003591 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.008961 |
|
||
| 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | 0.004256 |
|
||
| 6 4 1 2 | 14 5 3 1 | 46 50 | (+) 17532 | -0.004587 |
|
||
| 5 4 2 2 | 22 5 1 1 | 70 50 | (-) 17556 | -0.005476 |
|
||
| 5 4 2 2 | 26 5 1 1 | 74 50 | (-) 17560 | -0.003393 |
|
||
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.004661 |
|
||
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | 0.011810 |
|
||
| 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | -0.004596 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.004194 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.010018 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.006557 |
|
||
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | 0.004251 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.004308 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | -0.004377 |
|
||
| 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | -0.003502 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.009822 |
|
||
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.005270 |
|
||
| 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.004386 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.007879 |
|
||
| 7 2 1 1 | 11 3 1 3 | 11 33 | (-) 28327 | -0.004118 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.005027 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.004409 |
|
||
| 5 2 3 1 | 26 2 1 3 | 82 32 | (-) 28284 | -0.004308 |
|
||
| 3 2 5 1 | 3 1 2 2 | 102 16 | (-) 26480 | 0.003804 |
|
||
| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | -0.003885 |
|
||
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | -0.004573 |
|
||
| 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | 0.004476 |
|
||
| 3 2 5 1 | 1 2 2 3 | 100 32 | (-) 28302 | 0.003591 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.010018 |
|
||
| 7 1 1 2 | 14 13 2 1 | 30 58 | (+) 31196 | -0.004587 |
|
||
| 7 1 1 2 | 14 13 3 1 | 46 58 | (-) 31212 | 0.005476 |
|
||
| 8 1 2 2 | 2 13 1 1 | 50 58 | (-) 31216 | 0.003393 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.006557 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.008961 |
|
||
| 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | 0.004256 |
|
||
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.004661 |
|
||
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | 0.011810 |
|
||
| 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | -0.004596 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.004194 |
|
||
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | 0.004251 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.004557 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005330 |
|
||
| 8 1 1 1 | 2 3 2 3 | 10 57 | (-) 41478 | -0.003652 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | 0.004383 |
|
||
| 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.005683 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | 0.006588 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | 0.004268 |
|
||
| 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | -0.004817 |
|
||
| 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | 0.003406 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | -0.004238 |
|
||
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.005066 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.006132 |
|
||
| 6 1 3 1 | 11 4 1 3 | 51 58 | (-) 41591 | -0.004210 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | (+) 41666 | 0.003725 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | -0.005793 |
|
||
| 6 1 3 1 | 7 8 1 3 | 47 62 | (-) 41875 | -0.003618 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.007682 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | 0.006052 |
|
||
| 4 1 5 1 | 2 5 1 3 | 58 59 | (-) 41670 | 0.003433 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.004305 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.004557 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005330 |
|
||
| 8 2 1 2 | 2 13 3 1 | 18 94 | (-) 44150 | 0.003652 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.007682 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.006052 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | 0.004268 |
|
||
| 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | 0.004817 |
|
||
| 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | 0.003406 |
|
||
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.005066 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.006132 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.005998 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | 0.003999 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | 0.004383 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.005216 |
|
||
| 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.005683 |
|
||
| 4 2 5 2 | 3 14 1 1 | 59 95 | (-) 44263 | 0.004210 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | (+) 44338 | 0.003725 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | -0.005793 |
|
||
| 4 2 5 2 | 2 15 2 1 | 66 96 | (-) 44342 | 0.003433 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | 0.006588 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | -0.004238 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.004305 |
|
||
| 7 3 2 3 | 16 3 1 1 | 40 99 | (-) 44532 | -0.003618 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9638
|
||
|
||
|
||
Printed all single excitations greater than 0.199287
|
||
|
||
|
||
Printed all double excitations greater than 0.003374
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3991 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7693 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1489 % / 1.0818 %
|
||
|
||
||T1||/||T2|| : 8.9585
|
||
|
||
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 | 41 | | 0.682817 |
|
||
| 7 2 | 1 1 | 25 | | -0.682817 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.035948 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.022329 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | 0.035948 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | 0.022329 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9675
|
||
|
||
|
||
Printed all single excitations greater than 0.198765
|
||
|
||
|
||
Printed all double excitations greater than 0.022187
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.5888 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.8363 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8236 % / 95.3401 %
|
||
|
||
||T1||/||T2|| : 0.1997
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 2 | 65 | | 0.116920 |
|
||
| 6 3 | 2 1 | 42 | | -0.041932 |
|
||
| 7 2 | 2 1 | 26 | | -0.041955 |
|
||
| 8 1 | 1 3 | 17 | | -0.133492 |
|
||
| 8 1 | 2 3 | 18 | | -0.046762 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.653222 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.653225 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9437
|
||
|
||
|
||
Printed all single excitations greater than 0.039173
|
||
|
||
|
||
Printed all double excitations greater than 0.196126
|
||
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= 0.756626
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.316487 8.612036
|
||
2 0.345885 9.412014
|
||
3 0.758586 20.642178
|
||
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= 0.758586
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.316477 8.611786
|
||
2 0.345874 9.411700
|
||
3 0.758530 20.640660
|
||
|
||
Converged root to diff. 0.000056 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -108.726734988935505
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6118 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2898 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1203 % / 0.5899 %
|
||
|
||
||T1||/||T2|| : 11.8235
|
||
|
||
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 | 41 | | 0.680139 |
|
||
| 7 2 | 1 1 | 25 | | 0.680139 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 6 1 1 1 | 6 25 | (-) 4086 | 0.003899 |
|
||
| 5 3 1 2 | 21 1 1 1 | 21 25 | (-) 4101 | 0.003899 |
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | -0.005601 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | 0.004366 |
|
||
| 1 3 5 2 | 4 1 2 1 | 147 25 | (-) 4227 | -0.003453 |
|
||
| 1 3 5 2 | 19 1 2 1 | 162 25 | (-) 4242 | -0.003453 |
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.004702 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | -0.005907 |
|
||
| 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | -0.004346 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.008939 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | -0.007640 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | -0.006453 |
|
||
| 1 3 5 2 | 1 11 2 1 | 144 35 | (-) 5924 | -0.004284 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.005964 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.008939 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | -0.003990 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | -0.007640 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | -0.005200 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | -0.006453 |
|
||
| 5 2 1 3 | 3 3 3 1 | 59 42 | (-) 7029 | -0.004284 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.004702 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | -0.005907 |
|
||
| 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | -0.004346 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | -0.005601 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | 0.004366 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.004308 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.009810 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.005269 |
|
||
| 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.004384 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | 0.004374 |
|
||
| 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | 0.003501 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.005019 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.004402 |
|
||
| 8 3 3 1 | 6 2 1 3 | 82 32 | (-) 15516 | -0.004305 |
|
||
| 2 3 5 1 | 3 1 2 2 | 102 16 | (-) 13712 | 0.003804 |
|
||
| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | -0.003883 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.007863 |
|
||
| 2 3 5 1 | 14 2 1 3 | 98 32 | (-) 15532 | -0.004118 |
|
||
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | -0.004564 |
|
||
| 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | 0.004462 |
|
||
| 2 3 5 1 | 9 2 2 3 | 108 32 | (-) 15542 | 0.003589 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.008938 |
|
||
| 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | 0.004248 |
|
||
| 6 4 1 2 | 14 5 3 1 | 46 50 | (+) 17532 | -0.004586 |
|
||
| 5 4 2 2 | 22 5 1 1 | 70 50 | (-) 17556 | -0.005473 |
|
||
| 5 4 2 2 | 26 5 1 1 | 74 50 | (-) 17560 | -0.003393 |
|
||
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.004642 |
|
||
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | 0.011791 |
|
||
| 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | -0.004590 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.004189 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.010005 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.006555 |
|
||
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | 0.004248 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.004308 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | -0.004374 |
|
||
| 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | -0.003501 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.009810 |
|
||
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.005269 |
|
||
| 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.004384 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.007863 |
|
||
| 7 2 1 1 | 11 3 1 3 | 11 33 | (-) 28327 | -0.004118 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.005019 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.004402 |
|
||
| 5 2 3 1 | 26 2 1 3 | 82 32 | (-) 28284 | -0.004305 |
|
||
| 3 2 5 1 | 3 1 2 2 | 102 16 | (-) 26480 | 0.003804 |
|
||
| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | -0.003883 |
|
||
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | -0.004564 |
|
||
| 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | 0.004462 |
|
||
| 3 2 5 1 | 1 2 2 3 | 100 32 | (-) 28302 | 0.003589 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.010005 |
|
||
| 7 1 1 2 | 14 13 2 1 | 30 58 | (+) 31196 | -0.004586 |
|
||
| 7 1 1 2 | 14 13 3 1 | 46 58 | (-) 31212 | 0.005473 |
|
||
| 8 1 2 2 | 2 13 1 1 | 50 58 | (-) 31216 | 0.003393 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.006555 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.008938 |
|
||
| 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | 0.004248 |
|
||
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.004642 |
|
||
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | 0.011791 |
|
||
| 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | -0.004590 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.004189 |
|
||
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | 0.004248 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.004552 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005324 |
|
||
| 8 1 1 1 | 2 3 2 3 | 10 57 | (-) 41478 | -0.003652 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | 0.004392 |
|
||
| 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.005682 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | 0.006570 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | 0.004250 |
|
||
| 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | -0.004808 |
|
||
| 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | 0.003400 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | -0.004234 |
|
||
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.005052 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.006125 |
|
||
| 6 1 3 1 | 11 4 1 3 | 51 58 | (-) 41591 | -0.004208 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | (+) 41666 | 0.003711 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | -0.005776 |
|
||
| 6 1 3 1 | 7 8 1 3 | 47 62 | (-) 41875 | -0.003613 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.007641 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | 0.006059 |
|
||
| 4 1 5 1 | 2 5 1 3 | 58 59 | (-) 41670 | 0.003429 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.004296 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.004552 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005324 |
|
||
| 8 2 1 2 | 2 13 3 1 | 18 94 | (-) 44150 | 0.003652 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.007641 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.006059 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | 0.004250 |
|
||
| 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | 0.004808 |
|
||
| 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | 0.003400 |
|
||
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.005052 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.006125 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.005964 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | 0.003990 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | 0.004392 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.005200 |
|
||
| 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.005682 |
|
||
| 4 2 5 2 | 3 14 1 1 | 59 95 | (-) 44263 | 0.004208 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | (+) 44338 | 0.003711 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | -0.005776 |
|
||
| 4 2 5 2 | 2 15 2 1 | 66 96 | (-) 44342 | 0.003429 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | 0.006570 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | -0.004234 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.004296 |
|
||
| 7 3 2 3 | 16 3 1 1 | 40 99 | (-) 44532 | -0.003613 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9638
|
||
|
||
|
||
Printed all single excitations greater than 0.199288
|
||
|
||
|
||
Printed all double excitations greater than 0.003371
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4117 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7751 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1486 % / 1.0763 %
|
||
|
||
||T1||/||T2|| : 8.9799
|
||
|
||
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 | 41 | | 0.682806 |
|
||
| 7 2 | 1 1 | 25 | | -0.682806 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.035695 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.022273 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | 0.035695 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | 0.022273 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9675
|
||
|
||
|
||
Printed all single excitations greater than 0.198771
|
||
|
||
|
||
Printed all double excitations greater than 0.022135
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.6407 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.9054 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8194 % / 95.2752 %
|
||
|
||
||T1||/||T2|| : 0.2016
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 2 | 65 | | 0.118124 |
|
||
| 6 3 | 2 1 | 42 | | -0.043195 |
|
||
| 7 2 | 2 1 | 26 | | -0.043196 |
|
||
| 8 1 | 1 3 | 17 | | -0.134127 |
|
||
| 8 1 | 2 3 | 18 | | -0.046811 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.652927 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.652927 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9437
|
||
|
||
|
||
Printed all single excitations greater than 0.039524
|
||
|
||
|
||
Printed all double excitations greater than 0.196056
|
||
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= 0.345874
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.318342 8.662535
|
||
2 0.348440 9.481532
|
||
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= 0.348440
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.318334 8.662300
|
||
2 0.348429 9.481240
|
||
|
||
Converged root to diff. 0.000011 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -109.136836145116249
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6623 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2973 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1184 % / 0.5843 %
|
||
|
||
||T1||/||T2|| : 11.8871
|
||
|
||
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 | 41 | | 0.679981 |
|
||
| 7 2 | 1 1 | 25 | | 0.679981 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 6 1 1 1 | 6 25 | (-) 4086 | 0.003886 |
|
||
| 5 3 1 2 | 21 1 1 1 | 21 25 | (-) 4101 | 0.003886 |
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | -0.005562 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | 0.004356 |
|
||
| 1 3 5 2 | 4 1 2 1 | 147 25 | (-) 4227 | -0.003454 |
|
||
| 1 3 5 2 | 19 1 2 1 | 162 25 | (-) 4242 | -0.003454 |
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.004725 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | -0.005952 |
|
||
| 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | -0.004374 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.008879 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | -0.007645 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | -0.006462 |
|
||
| 1 3 5 2 | 1 11 2 1 | 144 35 | (-) 5924 | -0.004305 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.005783 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.008879 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | -0.003939 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | -0.007645 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | -0.005115 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | -0.006462 |
|
||
| 5 2 1 3 | 3 3 3 1 | 59 42 | (-) 7029 | -0.004305 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.004725 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | -0.005952 |
|
||
| 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | -0.004374 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | -0.005562 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | 0.004356 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.004305 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.009743 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.005260 |
|
||
| 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.004375 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | 0.004356 |
|
||
| 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | 0.003499 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004977 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.004358 |
|
||
| 8 3 3 1 | 6 2 1 3 | 82 32 | (-) 15516 | -0.004286 |
|
||
| 2 3 5 1 | 3 1 2 2 | 102 16 | (-) 13712 | 0.003798 |
|
||
| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | -0.003869 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.007773 |
|
||
| 2 3 5 1 | 14 2 1 3 | 98 32 | (-) 15532 | -0.004115 |
|
||
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | -0.004496 |
|
||
| 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | 0.004391 |
|
||
| 2 3 5 1 | 9 2 2 3 | 108 32 | (-) 15542 | 0.003577 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.008811 |
|
||
| 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | 0.004202 |
|
||
| 6 4 1 2 | 14 5 3 1 | 46 50 | (+) 17532 | -0.004579 |
|
||
| 5 4 2 2 | 22 5 1 1 | 70 50 | (-) 17556 | -0.005452 |
|
||
| 5 4 2 2 | 26 5 1 1 | 74 50 | (-) 17560 | -0.003391 |
|
||
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.004536 |
|
||
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | 0.011682 |
|
||
| 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | -0.004555 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.004155 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.009930 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.006540 |
|
||
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | 0.004225 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.004305 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | -0.004356 |
|
||
| 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | -0.003499 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.009743 |
|
||
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.005260 |
|
||
| 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.004375 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.007773 |
|
||
| 7 2 1 1 | 11 3 1 3 | 11 33 | (-) 28327 | -0.004115 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004977 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.004358 |
|
||
| 5 2 3 1 | 26 2 1 3 | 82 32 | (-) 28284 | -0.004286 |
|
||
| 3 2 5 1 | 3 1 2 2 | 102 16 | (-) 26480 | 0.003798 |
|
||
| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | -0.003869 |
|
||
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | -0.004496 |
|
||
| 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | 0.004391 |
|
||
| 3 2 5 1 | 1 2 2 3 | 100 32 | (-) 28302 | 0.003577 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.009930 |
|
||
| 7 1 1 2 | 14 13 2 1 | 30 58 | (+) 31196 | -0.004579 |
|
||
| 7 1 1 2 | 14 13 3 1 | 46 58 | (-) 31212 | 0.005452 |
|
||
| 8 1 2 2 | 2 13 1 1 | 50 58 | (-) 31216 | 0.003391 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.006540 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.008811 |
|
||
| 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | 0.004202 |
|
||
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.004536 |
|
||
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | 0.011682 |
|
||
| 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | -0.004555 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.004155 |
|
||
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | 0.004225 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.004522 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005290 |
|
||
| 8 1 1 1 | 2 3 2 3 | 10 57 | (-) 41478 | -0.003646 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | 0.004431 |
|
||
| 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.005674 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | 0.006481 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | 0.004141 |
|
||
| 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | -0.004754 |
|
||
| 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | 0.003368 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | -0.004209 |
|
||
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.004975 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.006082 |
|
||
| 6 1 3 1 | 11 4 1 3 | 51 58 | (-) 41591 | -0.004199 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | (+) 41666 | 0.003625 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | -0.005673 |
|
||
| 6 1 3 1 | 7 8 1 3 | 47 62 | (-) 41875 | -0.003593 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.007424 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | 0.006084 |
|
||
| 4 1 5 1 | 2 5 1 3 | 58 59 | (-) 41670 | 0.003407 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.004242 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.004522 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005290 |
|
||
| 8 2 1 2 | 2 13 3 1 | 18 94 | (-) 44150 | 0.003646 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.007424 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.006084 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | 0.004141 |
|
||
| 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | 0.004754 |
|
||
| 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | 0.003368 |
|
||
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.004975 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.006082 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.005783 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | 0.003939 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | 0.004431 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.005115 |
|
||
| 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.005674 |
|
||
| 4 2 5 2 | 3 14 1 1 | 59 95 | (-) 44263 | 0.004199 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | (+) 44338 | 0.003625 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | -0.005673 |
|
||
| 4 2 5 2 | 2 15 2 1 | 66 96 | (-) 44342 | 0.003407 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | 0.006481 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | -0.004209 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.004242 |
|
||
| 7 3 2 3 | 16 3 1 1 | 40 99 | (-) 44532 | -0.003593 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9635
|
||
|
||
|
||
Printed all single excitations greater than 0.199296
|
||
|
||
|
||
Printed all double excitations greater than 0.003353
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4812 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8067 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1463 % / 1.0470 %
|
||
|
||
||T1||/||T2|| : 9.0996
|
||
|
||
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 | 41 | | 0.682751 |
|
||
| 7 2 | 1 1 | 25 | | -0.682751 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.034366 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.021999 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | 0.034366 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | 0.021999 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9673
|
||
|
||
|
||
Printed all single excitations greater than 0.198803
|
||
|
||
|
||
Printed all double excitations greater than 0.021848
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.318334
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.318434 8.665031
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.318434
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.318434 8.665022
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -109.166831600819194
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6650 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2973 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1184 % / 0.5843 %
|
||
|
||
||T1||/||T2|| : 11.8871
|
||
|
||
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 | 41 | | 0.679981 |
|
||
| 7 2 | 1 1 | 25 | | 0.679981 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 6 1 1 1 | 6 25 | (-) 4086 | 0.003886 |
|
||
| 5 3 1 2 | 21 1 1 1 | 21 25 | (-) 4101 | 0.003886 |
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | -0.005562 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | 0.004356 |
|
||
| 1 3 5 2 | 4 1 2 1 | 147 25 | (-) 4227 | -0.003454 |
|
||
| 1 3 5 2 | 19 1 2 1 | 162 25 | (-) 4242 | -0.003454 |
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.004725 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | -0.005952 |
|
||
| 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | -0.004374 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.008879 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | -0.007645 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | -0.006462 |
|
||
| 1 3 5 2 | 1 11 2 1 | 144 35 | (-) 5924 | -0.004305 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.005783 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.008879 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | -0.003939 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | -0.007645 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | -0.005115 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | -0.006462 |
|
||
| 5 2 1 3 | 3 3 3 1 | 59 42 | (-) 7029 | -0.004305 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.004725 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | -0.005952 |
|
||
| 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | -0.004374 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | -0.005562 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | 0.004356 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.004305 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.009743 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.005260 |
|
||
| 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.004375 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | 0.004356 |
|
||
| 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | 0.003499 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004977 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.004358 |
|
||
| 8 3 3 1 | 6 2 1 3 | 82 32 | (-) 15516 | -0.004286 |
|
||
| 2 3 5 1 | 3 1 2 2 | 102 16 | (-) 13712 | 0.003798 |
|
||
| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | -0.003869 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.007773 |
|
||
| 2 3 5 1 | 14 2 1 3 | 98 32 | (-) 15532 | -0.004115 |
|
||
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | -0.004496 |
|
||
| 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | 0.004391 |
|
||
| 2 3 5 1 | 9 2 2 3 | 108 32 | (-) 15542 | 0.003577 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.008811 |
|
||
| 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | 0.004202 |
|
||
| 6 4 1 2 | 14 5 3 1 | 46 50 | (+) 17532 | -0.004579 |
|
||
| 5 4 2 2 | 22 5 1 1 | 70 50 | (-) 17556 | -0.005452 |
|
||
| 5 4 2 2 | 26 5 1 1 | 74 50 | (-) 17560 | -0.003391 |
|
||
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.004536 |
|
||
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | 0.011682 |
|
||
| 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | -0.004555 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.004155 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.009930 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.006540 |
|
||
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | 0.004225 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.004305 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | -0.004356 |
|
||
| 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | -0.003499 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.009743 |
|
||
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.005260 |
|
||
| 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.004375 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.007773 |
|
||
| 7 2 1 1 | 11 3 1 3 | 11 33 | (-) 28327 | -0.004115 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004977 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.004358 |
|
||
| 5 2 3 1 | 26 2 1 3 | 82 32 | (-) 28284 | -0.004286 |
|
||
| 3 2 5 1 | 3 1 2 2 | 102 16 | (-) 26480 | 0.003798 |
|
||
| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | -0.003869 |
|
||
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | -0.004496 |
|
||
| 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | 0.004391 |
|
||
| 3 2 5 1 | 1 2 2 3 | 100 32 | (-) 28302 | 0.003577 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.009930 |
|
||
| 7 1 1 2 | 14 13 2 1 | 30 58 | (+) 31196 | -0.004579 |
|
||
| 7 1 1 2 | 14 13 3 1 | 46 58 | (-) 31212 | 0.005452 |
|
||
| 8 1 2 2 | 2 13 1 1 | 50 58 | (-) 31216 | 0.003391 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.006540 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.008811 |
|
||
| 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | 0.004202 |
|
||
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.004536 |
|
||
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | 0.011682 |
|
||
| 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | -0.004555 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.004155 |
|
||
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | 0.004225 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.004522 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005290 |
|
||
| 8 1 1 1 | 2 3 2 3 | 10 57 | (-) 41478 | -0.003646 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | 0.004431 |
|
||
| 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.005674 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | 0.006481 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | 0.004141 |
|
||
| 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | -0.004754 |
|
||
| 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | 0.003368 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | -0.004209 |
|
||
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.004975 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.006082 |
|
||
| 6 1 3 1 | 11 4 1 3 | 51 58 | (-) 41591 | -0.004199 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | (+) 41666 | 0.003625 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | -0.005673 |
|
||
| 6 1 3 1 | 7 8 1 3 | 47 62 | (-) 41875 | -0.003593 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.007424 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | 0.006084 |
|
||
| 4 1 5 1 | 2 5 1 3 | 58 59 | (-) 41670 | 0.003407 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.004242 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.004522 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005290 |
|
||
| 8 2 1 2 | 2 13 3 1 | 18 94 | (-) 44150 | 0.003646 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.007424 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.006084 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | 0.004141 |
|
||
| 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | 0.004754 |
|
||
| 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | 0.003368 |
|
||
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.004975 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.006082 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.005783 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | 0.003939 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | 0.004431 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.005115 |
|
||
| 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.005674 |
|
||
| 4 2 5 2 | 3 14 1 1 | 59 95 | (-) 44263 | 0.004199 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | (+) 44338 | 0.003625 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | -0.005673 |
|
||
| 4 2 5 2 | 2 15 2 1 | 66 96 | (-) 44342 | 0.003407 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | 0.006481 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | -0.004209 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.004242 |
|
||
| 7 3 2 3 | 16 3 1 1 | 40 99 | (-) 44532 | -0.003593 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9635
|
||
|
||
|
||
Printed all single excitations greater than 0.199296
|
||
|
||
|
||
Printed all double excitations greater than 0.003353
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -108.9881250998
|
||
Total MP2 energy: -109.4672371625
|
||
Total CC2 energy: -109.4752179579
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.5806921 | 15.80143 | 127447.174 | 94.37 |
|
||
| ^1Ag | 2 | 0.6802093 | 18.50944 | 149288.687 | 95.80 |
|
||
| ^1Ag | 3 | 0.6934130 | 18.86873 | 152186.564 | 97.13 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.5442419 | 14.80957 | 119447.281 | 98.30 |
|
||
| ^3Ag | 2 | 0.6632511 | 18.04798 | 145566.785 | 98.68 |
|
||
| ^3Ag | 3 | 0.6744118 | 18.35168 | 148016.269 | 98.87 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.5113721 | 13.91514 | 112233.197 | 92.41 |
|
||
| ^1B3u | 2 | 0.6269450 | 17.06004 | 137598.512 | 96.25 |
|
||
| ^1B3u | 3 | 0.6363529 | 17.31604 | 139663.327 | 95.24 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.4194032 | 11.41254 | 92048.370 | 98.40 |
|
||
| ^3B3u | 2 | 0.6053279 | 16.47181 | 132854.110 | 98.80 |
|
||
| ^3B3u | 3 | 0.6357202 | 17.29883 | 139524.458 | 98.33 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.5113721 | 13.91514 | 112233.197 | 92.41 |
|
||
| ^1B2u | 2 | 0.6269450 | 17.06004 | 137598.512 | 96.25 |
|
||
| ^1B2u | 3 | 0.6363529 | 17.31604 | 139663.327 | 95.24 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.4194032 | 11.41254 | 92048.370 | 98.40 |
|
||
| ^3B2u | 2 | 0.6053279 | 16.47181 | 132854.110 | 98.80 |
|
||
| ^3B2u | 3 | 0.6357202 | 17.29883 | 139524.458 | 98.33 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.6934133 | 18.86874 | 152186.629 | 96.69 |
|
||
| ^1B1g | 2 | 0.6984900 | 19.00688 | 153300.833 | 96.89 |
|
||
| ^1B1g | 3 | 0.9683821 | 26.35102 | 212535.301 | 94.82 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.6864760 | 18.67996 | 150664.061 | 99.07 |
|
||
| ^3B1g | 2 | 0.6989941 | 19.02060 | 153411.466 | 98.97 |
|
||
| ^3B1g | 3 | 0.9626575 | 26.19524 | 211278.890 | 98.35 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.3929117 | 10.69167 | 86234.140 | 97.69 |
|
||
| ^1B1u | 2 | 0.5649069 | 15.37190 | 123982.743 | 96.94 |
|
||
| ^1B1u | 3 | 0.5934854 | 16.14956 | 130254.999 | 94.20 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.2946223 | 8.01708 | 64662.131 | 99.49 |
|
||
| ^3B1u | 2 | 0.3353840 | 9.12626 | 73608.270 | 99.46 |
|
||
| ^3B1u | 3 | 0.5738712 | 15.61583 | 125950.175 | 98.26 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.3422054 | 9.31188 | 75105.394 | 95.18 |
|
||
| ^1B2g | 2 | 0.6703241 | 18.24045 | 147119.132 | 96.42 |
|
||
| ^1B2g | 3 | 0.7548304 | 20.53998 | 165666.132 | 93.22 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.2967945 | 8.07619 | 65138.855 | 98.78 |
|
||
| ^3B2g | 2 | 0.6595351 | 17.94686 | 144751.232 | 98.85 |
|
||
| ^3B2g | 3 | 0.7466896 | 20.31846 | 163879.421 | 98.20 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.3422054 | 9.31188 | 75105.394 | 95.18 |
|
||
| ^1B3g | 2 | 0.6703241 | 18.24045 | 147119.132 | 96.42 |
|
||
| ^1B3g | 3 | 0.7548304 | 20.53998 | 165666.132 | 93.22 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.2967945 | 8.07619 | 65138.855 | 98.78 |
|
||
| ^3B3g | 2 | 0.6595351 | 17.94686 | 144751.232 | 98.85 |
|
||
| ^3B3g | 3 | 0.7466896 | 20.31846 | 163879.421 | 98.20 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.3724898 | 10.13596 | 81752.067 | 98.04 |
|
||
| ^1Au | 2 | 0.3929116 | 10.69167 | 86234.139 | 97.69 |
|
||
| ^1Au | 3 | 0.8413506 | 22.89431 | 184655.113 | 96.05 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.3353836 | 9.12625 | 73608.193 | 99.46 |
|
||
| ^3Au | 2 | 0.3715671 | 10.11086 | 81549.555 | 99.29 |
|
||
| ^3Au | 3 | 0.8336426 | 22.68457 | 182963.400 | 98.79 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.8945259008
|
||
2 ^1Ag -108.7950086460
|
||
3 ^1Ag -108.7818049444
|
||
1 ^3Ag -108.9309760975
|
||
2 ^3Ag -108.8119668798
|
||
3 ^3Ag -108.8008062058
|
||
1 ^1B3u -108.9638458803
|
||
2 ^1B3u -108.8482730013
|
||
3 ^1B3u -108.8388650097
|
||
1 ^3B3u -109.0558147201
|
||
2 ^3B3u -108.8698900853
|
||
3 ^3B3u -108.8394977439
|
||
1 ^1B2u -108.9638458803
|
||
2 ^1B2u -108.8482730013
|
||
3 ^1B2u -108.8388650097
|
||
1 ^3B2u -109.0558147201
|
||
2 ^3B2u -108.8698900853
|
||
3 ^3B2u -108.8394977439
|
||
1 ^1B1g -108.7818046469
|
||
2 ^1B1g -108.7767279597
|
||
3 ^1B1g -108.5068358657
|
||
1 ^3B1g -108.7887419783
|
||
2 ^3B1g -108.7762238814
|
||
3 ^3B1g -108.5125604938
|
||
1 ^1B1u -109.0823063020
|
||
2 ^1B1u -108.9103110110
|
||
3 ^1B1u -108.8817325097
|
||
1 ^3B1u -109.1805956086
|
||
2 ^3B1u -109.1398339999
|
||
3 ^3B1u -108.9013467322
|
||
1 ^1B2g -109.1330126019
|
||
2 ^1B2g -108.8048938634
|
||
3 ^1B2g -108.7203875143
|
||
1 ^3B2g -109.1784234933
|
||
2 ^3B2g -108.8156828110
|
||
3 ^3B2g -108.7285283677
|
||
1 ^1B3g -109.1330126019
|
||
2 ^1B3g -108.8048938634
|
||
3 ^1B3g -108.7203875143
|
||
1 ^3B3g -109.1784234933
|
||
2 ^3B3g -108.8156828110
|
||
3 ^3B3g -108.7285283677
|
||
1 ^1Au -109.1027281310
|
||
2 ^1Au -109.0823063085
|
||
3 ^1Au -108.6338673503
|
||
1 ^3Au -109.1398343514
|
||
2 ^3Au -109.1036508417
|
||
3 ^3Au -108.6415753590
|
||
|
||
|
||
Total SCF energy: -108.9881250998
|
||
Total RSTAR energy: -109.4752179579
|
||
Total CCSD energy: -109.4622035454
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.5888907 | 16.02453 | 129246.576 | 93.87 |
|
||
| ^1Ag | 2 | 0.6762967 | 18.40297 | 148429.966 | 92.52 |
|
||
| ^1Ag | 3 | 0.6776351 | 18.43939 | 148723.714 | 95.12 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.5499944 | 14.96611 | 120709.818 | 98.47 |
|
||
| ^3Ag | 2 | 0.6597093 | 17.95160 | 144789.462 | 98.77 |
|
||
| ^3Ag | 3 | 0.6682278 | 18.18340 | 146659.055 | 98.51 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.4993042 | 13.58676 | 109584.609 | 86.21 |
|
||
| ^1B3u | 2 | 0.6189275 | 16.84187 | 135838.881 | 96.03 |
|
||
| ^1B3u | 3 | 0.6404074 | 17.42637 | 140553.177 | 93.96 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.4140493 | 11.26686 | 90873.326 | 98.03 |
|
||
| ^3B3u | 2 | 0.5989327 | 16.29779 | 131450.535 | 98.90 |
|
||
| ^3B3u | 3 | 0.6342465 | 17.25873 | 139201.026 | 97.73 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.4993042 | 13.58676 | 109584.609 | 86.21 |
|
||
| ^1B2u | 2 | 0.6189275 | 16.84187 | 135838.881 | 96.03 |
|
||
| ^1B2u | 3 | 0.6404074 | 17.42637 | 140553.177 | 93.96 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.4140493 | 11.26686 | 90873.326 | 98.03 |
|
||
| ^3B2u | 2 | 0.5989327 | 16.29779 | 131450.535 | 98.90 |
|
||
| ^3B2u | 3 | 0.6342465 | 17.25873 | 139201.026 | 97.73 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.6776348 | 18.43938 | 148723.656 | 94.17 |
|
||
| ^1B1g | 2 | 0.6841513 | 18.61670 | 150153.860 | 95.21 |
|
||
| ^1B1g | 3 | 0.8146881 | 22.16879 | 178803.364 | 3.26 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.6724926 | 18.29945 | 147595.062 | 98.56 |
|
||
| ^3B1g | 2 | 0.6834929 | 18.59879 | 150009.349 | 98.32 |
|
||
| ^3B1g | 3 | 0.7537700 | 20.51113 | 165433.400 | 2.94 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.3761122 | 10.23453 | 82547.089 | 96.43 |
|
||
| ^1B1u | 2 | 0.5631925 | 15.32525 | 123606.476 | 96.03 |
|
||
| ^1B1u | 3 | 0.6059123 | 16.48771 | 132982.388 | 94.29 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.2738281 | 7.45124 | 60098.323 | 99.41 |
|
||
| ^3B1u | 2 | 0.3193637 | 8.69033 | 70092.231 | 99.36 |
|
||
| ^3B1u | 3 | 0.5804151 | 15.79390 | 127386.386 | 98.44 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.3411244 | 9.28247 | 74868.158 | 94.24 |
|
||
| ^1B2g | 2 | 0.6610232 | 17.98735 | 145077.811 | 95.58 |
|
||
| ^1B2g | 3 | 0.7574487 | 20.61123 | 166240.778 | 92.51 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.2928066 | 7.96767 | 64263.614 | 98.73 |
|
||
| ^3B2g | 2 | 0.6505362 | 17.70199 | 142776.201 | 98.72 |
|
||
| ^3B2g | 3 | 0.7420401 | 20.19194 | 162858.967 | 97.58 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.3411244 | 9.28247 | 74868.158 | 94.24 |
|
||
| ^1B3g | 2 | 0.6610232 | 17.98735 | 145077.811 | 95.58 |
|
||
| ^1B3g | 3 | 0.7574487 | 20.61123 | 166240.778 | 92.51 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.2928066 | 7.96767 | 64263.614 | 98.73 |
|
||
| ^3B3g | 2 | 0.6505362 | 17.70199 | 142776.201 | 98.72 |
|
||
| ^3B3g | 3 | 0.7420401 | 20.19194 | 162858.967 | 97.58 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.3593228 | 9.77767 | 78862.249 | 97.45 |
|
||
| ^1Au | 2 | 0.3761125 | 10.23454 | 82547.147 | 96.43 |
|
||
| ^1Au | 3 | 0.8275313 | 22.51827 | 181622.127 | 93.54 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.3193635 | 8.69032 | 70092.187 | 99.36 |
|
||
| ^3Au | 2 | 0.3533420 | 9.61492 | 77549.604 | 98.99 |
|
||
| ^3Au | 3 | 0.8202617 | 22.32046 | 180026.630 | 98.22 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.8733128111
|
||
2 ^1Ag -108.7859068519
|
||
3 ^1Ag -108.7845684364
|
||
1 ^3Ag -108.9122091425
|
||
2 ^3Ag -108.8024942080
|
||
3 ^3Ag -108.7939757171
|
||
1 ^1B3u -108.9628993238
|
||
2 ^1B3u -108.8432760591
|
||
3 ^1B3u -108.8217961455
|
||
1 ^3B3u -109.0481542008
|
||
2 ^3B3u -108.8632708318
|
||
3 ^3B3u -108.8279569954
|
||
1 ^1B2u -108.9628993238
|
||
2 ^1B2u -108.8432760591
|
||
3 ^1B2u -108.8217961455
|
||
1 ^3B2u -109.0481542008
|
||
2 ^3B2u -108.8632708318
|
||
3 ^3B2u -108.8279569954
|
||
1 ^1B1g -108.7845687041
|
||
2 ^1B1g -108.7780522138
|
||
3 ^1B1g -108.6475154688
|
||
1 ^3B1g -108.7897109536
|
||
2 ^3B1g -108.7787106529
|
||
3 ^3B1g -108.7084335079
|
||
1 ^1B1u -109.0860913323
|
||
2 ^1B1u -108.8990109972
|
||
3 ^1B1u -108.8562911975
|
||
1 ^3B1u -109.1883754365
|
||
2 ^3B1u -109.1428398416
|
||
3 ^3B1u -108.8817884584
|
||
1 ^1B2g -109.1210791159
|
||
2 ^1B2g -108.8011803933
|
||
3 ^1B2g -108.7047548233
|
||
1 ^3B2g -109.1693969734
|
||
2 ^3B2g -108.8116672996
|
||
3 ^3B2g -108.7201634870
|
||
1 ^1B3g -109.1210791159
|
||
2 ^1B3g -108.8011803933
|
||
3 ^1B3g -108.7047548232
|
||
1 ^3B3g -109.1693969734
|
||
2 ^3B3g -108.8116672996
|
||
3 ^3B3g -108.7201634870
|
||
1 ^1Au -109.1028806980
|
||
2 ^1Au -109.0860910644
|
||
3 ^1Au -108.6346722374
|
||
1 ^3Au -109.1428400412
|
||
2 ^3Au -109.1088615484
|
||
3 ^3Au -108.6419418591
|
||
|
||
|
||
Total SCF energy: -108.9881250998
|
||
Total RSTAR energy: -109.4622035454
|
||
Total CC3 energy: -109.4852653091
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.5819901 | 15.83676 | 127732.053 | 91.35 |
|
||
| ^1Ag | 2 | 0.6471626 | 17.61019 | 142035.774 | 31.79 |
|
||
| ^1Ag | 3 | 0.6653077 | 18.10394 | 146018.167 | 92.66 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.5443327 | 14.81205 | 119467.224 | 98.02 |
|
||
| ^3Ag | 2 | 0.6505222 | 17.70161 | 142773.117 | 98.42 |
|
||
| ^3Ag | 3 | 0.6616523 | 18.00448 | 145215.896 | 97.92 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.4880940 | 13.28171 | 107124.242 | 77.20 |
|
||
| ^1B3u | 2 | 0.6069250 | 16.51527 | 133204.634 | 94.95 |
|
||
| ^1B3u | 3 | 0.6334168 | 17.23615 | 139018.926 | 91.39 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.4116533 | 11.20166 | 90347.448 | 97.09 |
|
||
| ^3B3u | 2 | 0.5889426 | 16.02594 | 129257.956 | 98.57 |
|
||
| ^3B3u | 3 | 0.6195218 | 16.85805 | 135969.314 | 84.52 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.4880940 | 13.28171 | 107124.242 | 77.20 |
|
||
| ^1B2u | 2 | 0.6069250 | 16.51527 | 133204.634 | 94.95 |
|
||
| ^1B2u | 3 | 0.6334168 | 17.23615 | 139018.926 | 91.39 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.4116533 | 11.20166 | 90347.448 | 97.09 |
|
||
| ^3B2u | 2 | 0.5889426 | 16.02594 | 129257.956 | 98.57 |
|
||
| ^3B2u | 3 | 0.6195218 | 16.85805 | 135969.314 | 84.52 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.6653094 | 18.10399 | 146018.537 | 90.70 |
|
||
| ^1B1g | 2 | 0.6716486 | 18.27649 | 147409.820 | 92.63 |
|
||
| ^1B1g | 3 | 0.6931111 | 18.86051 | 152120.296 | 1.41 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.6517137 | 17.73403 | 143034.619 | 61.30 |
|
||
| ^3B1g | 2 | 0.6666726 | 18.14108 | 146317.714 | 87.66 |
|
||
| ^3B1g | 3 | 0.6667572 | 18.14339 | 146336.296 | 38.69 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.3710382 | 10.09646 | 81433.467 | 95.93 |
|
||
| ^1B1u | 2 | 0.5391136 | 14.67003 | 118321.766 | 95.54 |
|
||
| ^1B1u | 3 | 0.5980049 | 16.27254 | 131246.894 | 92.45 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.2750838 | 7.48541 | 60373.924 | 99.34 |
|
||
| ^3B1u | 2 | 0.3184434 | 8.66529 | 69890.255 | 99.30 |
|
||
| ^3B1u | 3 | 0.5739241 | 15.61727 | 125961.771 | 97.90 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.3384896 | 9.21077 | 74289.871 | 92.64 |
|
||
| ^1B2g | 2 | 0.6482633 | 17.64014 | 142277.340 | 94.23 |
|
||
| ^1B2g | 3 | 0.7504294 | 20.42022 | 164700.219 | 87.06 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.2907954 | 7.91294 | 63822.202 | 98.43 |
|
||
| ^3B2g | 2 | 0.6388001 | 17.38263 | 140200.409 | 98.28 |
|
||
| ^3B2g | 3 | 0.7330759 | 19.94801 | 160891.566 | 94.19 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.3384896 | 9.21077 | 74289.871 | 92.64 |
|
||
| ^1B3g | 2 | 0.6482633 | 17.64014 | 142277.340 | 94.23 |
|
||
| ^1B3g | 3 | 0.7504294 | 20.42022 | 164700.219 | 87.06 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.2907954 | 7.91294 | 63822.202 | 98.43 |
|
||
| ^3B3g | 2 | 0.6388001 | 17.38263 | 140200.409 | 98.28 |
|
||
| ^3B3g | 3 | 0.7330759 | 19.94801 | 160891.566 | 94.19 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.3557244 | 9.67975 | 78072.478 | 97.29 |
|
||
| ^1Au | 2 | 0.3710389 | 10.09648 | 81433.635 | 95.93 |
|
||
| ^1Au | 3 | 0.8135194 | 22.13699 | 178546.876 | 90.29 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.3184337 | 8.66502 | 69888.120 | 99.30 |
|
||
| ^3Au | 2 | 0.3484292 | 9.48124 | 76471.362 | 98.81 |
|
||
| ^3Au | 3 | 0.7585303 | 20.64066 | 166478.161 | 3.91 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.9032752495
|
||
2 ^1Ag -108.8381026968
|
||
3 ^1Ag -108.8199575816
|
||
1 ^3Ag -108.9409325785
|
||
2 ^3Ag -108.8347431190
|
||
3 ^3Ag -108.8236129949
|
||
1 ^1B3u -108.9971713458
|
||
2 ^1B3u -108.8783403355
|
||
3 ^1B3u -108.8518484679
|
||
1 ^3B3u -109.0736120423
|
||
2 ^3B3u -108.8963227230
|
||
3 ^3B3u -108.8657435231
|
||
1 ^1B2u -108.9971713458
|
||
2 ^1B2u -108.8783403355
|
||
3 ^1B2u -108.8518484679
|
||
1 ^3B2u -109.0736120423
|
||
2 ^3B2u -108.8963227230
|
||
3 ^3B2u -108.8657435231
|
||
1 ^1B1g -108.8199558936
|
||
2 ^1B1g -108.8136167424
|
||
3 ^1B1g -108.7921542360
|
||
1 ^3B1g -108.8335516274
|
||
2 ^3B1g -108.8185927462
|
||
3 ^3B1g -108.8185080779
|
||
1 ^1B1u -109.1142271310
|
||
2 ^1B1u -108.9461516725
|
||
3 ^1B1u -108.8872604532
|
||
1 ^3B1u -109.2101814692
|
||
2 ^3B1u -109.1668218745
|
||
3 ^3B1u -108.9113412445
|
||
1 ^1B2g -109.1467757487
|
||
2 ^1B2g -108.8370020444
|
||
3 ^1B2g -108.7348358900
|
||
1 ^3B2g -109.1944699589
|
||
2 ^3B2g -108.8464652364
|
||
3 ^3B2g -108.7521893869
|
||
1 ^1B3g -109.1467757487
|
||
2 ^1B3g -108.8370020444
|
||
3 ^1B3g -108.7348358900
|
||
1 ^3B3g -109.1944699589
|
||
2 ^3B3g -108.8464652364
|
||
3 ^3B3g -108.7521893869
|
||
1 ^1Au -109.1295409228
|
||
2 ^1Au -109.1142263657
|
||
3 ^1Au -108.6717458741
|
||
1 ^3Au -109.1668316008
|
||
2 ^3Au -109.1368361451
|
||
3 ^3Au -108.7267349889
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 96520.295 28989.908
|
||
|
||
|
||
Date and time (Linux) : Fri Jan 24 15:48:38 2020
|
||
Host name : nazare116
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 26 hours 48 minutes 45 seconds
|
||
Total wall time used in DALTON: 8 hours 3 minutes 11 seconds
|
||
|
||
|
||
Date and time (Linux) : Fri Jan 24 15:48:38 2020
|
||
Host name : nazare116
|