16368 lines
661 KiB
Plaintext
16368 lines
661 KiB
Plaintext
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************************************************************************
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*************** Dalton - An Electronic Structure Program ***************
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************************************************************************
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This is output from DALTON release Dalton2017.alpha (2017)
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( Web site: http://daltonprogram.org )
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----------------------------------------------------------------------------
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NOTE:
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|
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Dalton is an experimental code for the evaluation of molecular
|
||
properties using (MC)SCF, DFT, CI, and CC wave functions.
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The authors accept no responsibility for the performance of
|
||
the code or for the correctness of the results.
|
||
|
||
The code (in whole or part) is provided under a licence and
|
||
is not to be reproduced for further distribution without
|
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the written permission of the authors or their representatives.
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||
|
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See the home page "http://daltonprogram.org" for further information.
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|
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If results obtained with this code are published,
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the appropriate citations would be both of:
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|
||
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
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||
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
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||
P. Dahle, E. K. Dalskov, U. Ekstroem,
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||
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
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||
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
|
||
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
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||
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
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||
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
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||
P. Joergensen, J. Kauczor, S. Kirpekar,
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||
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
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||
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
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||
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
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||
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
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||
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
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||
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
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T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
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A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
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B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
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||
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
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||
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
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||
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
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||
and H. Agren,
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"The Dalton quantum chemistry program system",
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WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
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and
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Dalton, a Molecular Electronic Structure Program,
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Release Dalton2017.alpha (2017), see http://daltonprogram.org
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----------------------------------------------------------------------------
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Authors in alphabetical order (major contribution(s) in parenthesis):
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Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
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Celestino Angeli, University of Ferrara, Italy (NEVPT2)
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||
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
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||
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
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||
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
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||
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
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||
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
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||
Ove Christiansen, Aarhus University, Denmark (CC module)
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||
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
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||
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
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Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
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Paal Dahle, University of Oslo, Norway (Parallelization)
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||
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
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Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
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Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
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||
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
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||
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
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||
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
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||
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
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||
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
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||
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
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||
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
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||
Kasper Hald, Aarhus University, Denmark (CC module)
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||
Asger Halkier, Aarhus University, Denmark (CC module)
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Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
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||
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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||
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
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||
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
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||
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
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||
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
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||
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
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||
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
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||
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
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||
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
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||
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
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||
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
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||
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
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||
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
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||
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
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||
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
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||
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
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||
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
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||
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
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||
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
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||
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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||
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
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||
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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||
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
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Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
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||
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
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||
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
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||
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
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||
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
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||
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
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||
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
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||
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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||
Anders Osted, Copenhagen University, Denmark (QM/MM)
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||
Martin J. Packer, University of Sheffield, UK (SOPPA)
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||
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
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Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
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Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
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||
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
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||
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
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||
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
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||
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
|
||
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
|
||
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)
|
||
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)
|
||
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
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||
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
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||
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
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||
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
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||
David P. Tew, University of Bristol, England (CCSD(R12))
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||
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
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||
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
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||
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
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||
--------------------------------------------------------------------------------
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Date and time (Linux) : Wed Jan 22 20:04:36 2020
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Host name : nazare089.cluster
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* Work memory size : 1280000000 = 9.537 gigabytes.
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|
||
* Directories for basis set searches:
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1) /home/CEISAM/jacquemin-d/TITOU/F2/QZ-FC
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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
|
||
Processor | x86_64
|
||
64-bit integers | ON
|
||
MPI | OFF
|
||
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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||
| ibraries_2018.3.222/linux/bin/intel64/ifort
|
||
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
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||
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
||
| ibraries_2018.3.222/linux/bin/intel64/icc
|
||
C compiler version | icc (ICC) 18.0.3 20180410
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||
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
||
| ibraries_2018.3.222/linux/bin/intel64/icpc
|
||
C++ compiler version | icpc (ICC) 18.0.3 20180410
|
||
Static linking | ON
|
||
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
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||
Git branch | master
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||
Configuration time | 2018-07-26 15:11:23.544354
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||
|
||
|
||
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
|
||
.CC
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||
*CC INP
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||
.CC2
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||
.CCSD
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||
.CC3
|
||
.FREEZE
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||
2 0
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||
*CCEXCI
|
||
.NCCEXCI
|
||
3 3 3 3 3 3 3 3
|
||
3 3 3 3 3 3 3 3
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||
**END OF DALTON INPUT
|
||
|
||
|
||
Content of the .mol file
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||
----------------------------
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||
|
||
BASIS
|
||
cc-pVQZ
|
||
N2/Scan
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||
Dalton Run w/o symmetry
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||
AtomTypes=1 Charge=0 Cartesian
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||
Charge=9.0 Atoms=2
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||
F 0.0000000 0.0000000000 0.000
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||
F 0.00000000 0.0000000000 1.400
|
||
|
||
|
||
*******************************************************************
|
||
*********** Output from DALTON general input processing ***********
|
||
*******************************************************************
|
||
|
||
--------------------------------------------------------------------------------
|
||
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)
|
||
Wave function sections will be executed (SIRIUS module)
|
||
--------------------------------------------------------------------------------
|
||
|
||
|
||
****************************************************************************
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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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||
|
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Atomic type no. 1
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||
--------------------
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Nuclear charge: 9.00000
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Number of symmetry independent centers: 2
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Number of basis sets to read; 2
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Basis set file used for this atomic type with Z = 9 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
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|
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|
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SYMADD: Requested addition of symmetry
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--------------------------------------
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|
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Symmetry test threshold: 5.00E-06
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|
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@ The molecule is centered at center of mass and rotated
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@ so principal axes of inertia are along coordinate axes.
|
||
|
||
Symmetry class found: D(oo,h)
|
||
|
||
Symmetry Independent Centres
|
||
----------------------------
|
||
9 : 0.00000000 0.00000000 0.70000000 Isotope 1
|
||
|
||
The following elements were found: X Y Z
|
||
|
||
|
||
SYMGRP: Point group information
|
||
-------------------------------
|
||
|
||
@ 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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* The point group was generated by:
|
||
|
||
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
|
||
-----+----------------------------------------
|
||
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
|
||
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
|
||
B3u | 1 -1 -1 1 -1 1 1 -1
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||
B2u | 1 -1 1 -1 -1 1 -1 1
|
||
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
|
||
---------------
|
||
|
||
F _1 18.998403
|
||
F _2 18.998403
|
||
|
||
Total mass: 37.996806 amu
|
||
Natural abundance: 100.000 %
|
||
|
||
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
||
|
||
|
||
Atoms and basis sets
|
||
--------------------
|
||
|
||
Number of atom types : 1
|
||
Total number of atoms: 2
|
||
|
||
Basis set used is "cc-pVQZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
F 2 9.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
|
||
----------------------------------------------------------------------
|
||
total: 2 18.0000 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
|
||
F / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 0.7000000000
|
||
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.7000000000
|
||
|
||
|
||
Symmetry Coordinates
|
||
--------------------
|
||
|
||
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 F z [ 3 - 6 ]/2
|
||
|
||
Symmetry B3u ( 2)
|
||
|
||
2 F x [ 1 + 4 ]/2
|
||
|
||
Symmetry B2u ( 3)
|
||
|
||
3 F y [ 2 + 5 ]/2
|
||
|
||
Symmetry B1u ( 5)
|
||
|
||
4 F z [ 3 + 6 ]/2
|
||
|
||
Symmetry B2g ( 6)
|
||
|
||
5 F x [ 1 - 4 ]/2
|
||
|
||
Symmetry B3g ( 7)
|
||
|
||
6 F y [ 2 - 5 ]/2
|
||
|
||
|
||
Interatomic separations (in Angstrom):
|
||
--------------------------------------
|
||
|
||
F _1 F _2
|
||
------ ------
|
||
F _1: 0.000000
|
||
F _2: 0.740848 0.000000
|
||
|
||
|
||
Max interatomic separation is 0.7408 Angstrom ( 1.4000 Bohr)
|
||
between atoms 2 and 1, "F _2" and "F _1".
|
||
|
||
Min YX interatomic separation is 0.7408 Angstrom ( 1.4000 Bohr)
|
||
|
||
@ WARNING: Number of short HX and YX bond lengths: 0 1
|
||
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
|
||
@ WARNING: but "Angstrom" was not specified in .mol file
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: F _2 F _1 0.740848
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 5.213693 0.000000 1.000000 0.000000
|
||
IC 5.213693 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 96933.02 MHz ( 3.233338 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 57.857142857143 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 30 16 16 8 30 16 16 8
|
||
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 F s 1 + 2
|
||
2 F s 3 + 4
|
||
3 F s 5 + 6
|
||
4 F s 7 + 8
|
||
5 F s 9 + 10
|
||
6 F pz 15 - 16
|
||
7 F pz 21 - 22
|
||
8 F pz 27 - 28
|
||
9 F pz 33 - 34
|
||
10 F dxx 35 + 36
|
||
11 F dyy 41 + 42
|
||
12 F dzz 45 + 46
|
||
13 F dxx 47 + 48
|
||
14 F dyy 53 + 54
|
||
15 F dzz 57 + 58
|
||
16 F dxx 59 + 60
|
||
17 F dyy 65 + 66
|
||
18 F dzz 69 + 70
|
||
19 F fxxz 75 - 76
|
||
20 F fyyz 85 - 86
|
||
21 F fzzz 89 - 90
|
||
22 F fxxz 95 - 96
|
||
23 F fyyz 105 - 106
|
||
24 F fzzz 109 - 110
|
||
25 F g500 111 + 112
|
||
26 F g500 117 + 118
|
||
27 F g500 121 + 122
|
||
28 F g500 131 + 132
|
||
29 F g500 135 + 136
|
||
30 F g500 139 + 140
|
||
|
||
|
||
Symmetry B3u( 2)
|
||
|
||
31 F px 11 + 12
|
||
32 F px 17 + 18
|
||
33 F px 23 + 24
|
||
34 F px 29 + 30
|
||
35 F dxz 39 - 40
|
||
36 F dxz 51 - 52
|
||
37 F dxz 63 - 64
|
||
38 F fxxx 71 + 72
|
||
39 F fxyy 77 + 78
|
||
40 F fxzz 81 + 82
|
||
41 F fxxx 91 + 92
|
||
42 F fxyy 97 + 98
|
||
43 F fxzz 101 + 102
|
||
44 F g500 115 - 116
|
||
45 F g500 125 - 126
|
||
46 F g500 129 - 130
|
||
|
||
|
||
Symmetry B2u( 3)
|
||
|
||
47 F py 13 + 14
|
||
48 F py 19 + 20
|
||
49 F py 25 + 26
|
||
50 F py 31 + 32
|
||
51 F dyz 43 - 44
|
||
52 F dyz 55 - 56
|
||
53 F dyz 67 - 68
|
||
54 F fxxy 73 + 74
|
||
55 F fyyy 83 + 84
|
||
56 F fyzz 87 + 88
|
||
57 F fxxy 93 + 94
|
||
58 F fyyy 103 + 104
|
||
59 F fyzz 107 + 108
|
||
60 F g500 119 - 120
|
||
61 F g500 133 - 134
|
||
62 F g500 137 - 138
|
||
|
||
|
||
Symmetry B1g( 4)
|
||
|
||
63 F dxy 37 + 38
|
||
64 F dxy 49 + 50
|
||
65 F dxy 61 + 62
|
||
66 F fxyz 79 - 80
|
||
67 F fxyz 99 - 100
|
||
68 F g500 113 + 114
|
||
69 F g500 123 + 124
|
||
70 F g500 127 + 128
|
||
|
||
|
||
Symmetry B1u( 5)
|
||
|
||
71 F s 1 - 2
|
||
72 F s 3 - 4
|
||
73 F s 5 - 6
|
||
74 F s 7 - 8
|
||
75 F s 9 - 10
|
||
76 F pz 15 + 16
|
||
77 F pz 21 + 22
|
||
78 F pz 27 + 28
|
||
79 F pz 33 + 34
|
||
80 F dxx 35 - 36
|
||
81 F dyy 41 - 42
|
||
82 F dzz 45 - 46
|
||
83 F dxx 47 - 48
|
||
84 F dyy 53 - 54
|
||
85 F dzz 57 - 58
|
||
86 F dxx 59 - 60
|
||
87 F dyy 65 - 66
|
||
88 F dzz 69 - 70
|
||
89 F fxxz 75 + 76
|
||
90 F fyyz 85 + 86
|
||
91 F fzzz 89 + 90
|
||
92 F fxxz 95 + 96
|
||
93 F fyyz 105 + 106
|
||
94 F fzzz 109 + 110
|
||
95 F g500 111 - 112
|
||
96 F g500 117 - 118
|
||
97 F g500 121 - 122
|
||
98 F g500 131 - 132
|
||
99 F g500 135 - 136
|
||
100 F g500 139 - 140
|
||
|
||
|
||
Symmetry B2g( 6)
|
||
|
||
101 F px 11 - 12
|
||
102 F px 17 - 18
|
||
103 F px 23 - 24
|
||
104 F px 29 - 30
|
||
105 F dxz 39 + 40
|
||
106 F dxz 51 + 52
|
||
107 F dxz 63 + 64
|
||
108 F fxxx 71 - 72
|
||
109 F fxyy 77 - 78
|
||
110 F fxzz 81 - 82
|
||
111 F fxxx 91 - 92
|
||
112 F fxyy 97 - 98
|
||
113 F fxzz 101 - 102
|
||
114 F g500 115 + 116
|
||
115 F g500 125 + 126
|
||
116 F g500 129 + 130
|
||
|
||
|
||
Symmetry B3g( 7)
|
||
|
||
117 F py 13 - 14
|
||
118 F py 19 - 20
|
||
119 F py 25 - 26
|
||
120 F py 31 - 32
|
||
121 F dyz 43 + 44
|
||
122 F dyz 55 + 56
|
||
123 F dyz 67 + 68
|
||
124 F fxxy 73 - 74
|
||
125 F fyyy 83 - 84
|
||
126 F fyzz 87 - 88
|
||
127 F fxxy 93 - 94
|
||
128 F fyyy 103 - 104
|
||
129 F fyzz 107 - 108
|
||
130 F g500 119 + 120
|
||
131 F g500 133 + 134
|
||
132 F g500 137 + 138
|
||
|
||
|
||
Symmetry Au ( 8)
|
||
|
||
133 F dxy 37 - 38
|
||
134 F dxy 49 - 50
|
||
135 F dxy 61 - 62
|
||
136 F fxyz 79 + 80
|
||
137 F fxyz 99 + 100
|
||
138 F g500 113 - 114
|
||
139 F g500 123 - 124
|
||
140 F 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
|
||
|
||
|
||
|
||
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 2.64 seconds
|
||
Total CPU time used in HERMIT: 2.85 seconds
|
||
Total wall time used in HERMIT: 0.73 seconds
|
||
|
||
|
||
.----------------------------------.
|
||
| End of Integral Section (HERMIT) |
|
||
`----------------------------------'
|
||
|
||
|
||
|
||
.--------------------------------------------.
|
||
| Starting in Wave Function Section (SIRIUS) |
|
||
`--------------------------------------------'
|
||
|
||
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
|
||
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
|
||
|
||
*** Output from Huckel module :
|
||
|
||
Using EWMO model: F
|
||
Using EHT model: T
|
||
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
|
||
|
||
Huckel EHT eigenvalues for symmetry : 1
|
||
-26.496021 -2.263869 -0.629950
|
||
|
||
Huckel EHT eigenvalues for symmetry : 2
|
||
-0.964625
|
||
|
||
Huckel EHT eigenvalues for symmetry : 3
|
||
-0.964625
|
||
|
||
Huckel EHT eigenvalues for symmetry : 5
|
||
-26.453360 -1.260442 -0.266759
|
||
|
||
Huckel EHT eigenvalues for symmetry : 6
|
||
-0.495375
|
||
|
||
Huckel EHT eigenvalues for symmetry : 7
|
||
-0.495375
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 20:04:36 2020
|
||
Host name : nazare089.cluster
|
||
|
||
Title lines from ".mol" input file:
|
||
N2/Scan
|
||
Dalton Run w/o symmetry
|
||
|
||
Print level on unit LUPRI = 2 is 0
|
||
Print level on unit LUW4 = 2 is 5
|
||
|
||
@ (Integral direct) CC calculation.
|
||
|
||
@ This is a combination run starting with
|
||
@ a restricted, closed shell Hartree-Fock calculation
|
||
|
||
|
||
Initial molecular orbitals are obtained according to
|
||
".MOSTART EHT " input option
|
||
|
||
Wave function specification
|
||
============================
|
||
|
||
For the specification of the Coupled Cluster: see later.
|
||
|
||
@ Wave function type --- CC ---
|
||
@ Number of closed shell electrons 18
|
||
@ Number of electrons in active shells 0
|
||
@ Total charge of the molecule 0
|
||
|
||
@ Spin multiplicity and 2 M_S 1 0
|
||
@ Total number of symmetries 8 (point group: D2h)
|
||
@ Reference state symmetry 1 (irrep name : Ag )
|
||
|
||
Orbital specifications
|
||
======================
|
||
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
|
||
@ | Ag B3u B2u B1g B1u B2g B3g Au
|
||
--- | --- --- --- --- --- --- --- ---
|
||
@ Total number of orbitals 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 9 | 3 1 1 0 2 1 1 0
|
||
|
||
Maximum number of Fock iterations 0
|
||
Maximum number of DIIS iterations 60
|
||
Maximum number of QC-SCF iterations 60
|
||
Threshold for SCF convergence 1.00D-06
|
||
|
||
|
||
Changes of defaults for CC:
|
||
---------------------------
|
||
|
||
|
||
-Iterative triple excitations included
|
||
|
||
-Implicit frozen core calculation
|
||
-Excitation energies calculated
|
||
|
||
|
||
|
||
***********************************************
|
||
***** DIIS acceleration of SCF iterations *****
|
||
***********************************************
|
||
|
||
C1-DIIS algorithm; max error vectors = 8
|
||
|
||
Automatic occupation of symmetries with 18 electrons.
|
||
|
||
Iter Total energy Error norm Delta(E) SCF occupation
|
||
-----------------------------------------------------------------------------
|
||
|
||
Calculating AOSUPINT
|
||
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
||
Threshold for discarding integrals : 1.00D-12 )
|
||
CPU time used in FORMSUP is 0.25 seconds
|
||
WALL time used in FORMSUP is 0.25 seconds
|
||
@ 1 -196.036401484 6.86D+00 -1.96D+02 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.957717
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -197.073103581 1.73D+00 -1.04D+00 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.948343
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -197.163119712 5.55D-01 -9.00D-02 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.965342
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -197.172913224 8.83D-02 -9.79D-03 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.960324
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -197.173466093 1.59D-02 -5.53D-04 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.961020
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -197.173480875 2.04D-03 -1.48D-05 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.960906
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -197.173481170 3.81D-04 -2.95D-07 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.960915
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -197.173481176 1.97D-05 -6.18D-09 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.960912
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -197.173481176 1.13D-06 -1.98D-11 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.960912
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 10 -197.173481176 2.25D-07 -1.14D-12 3 1 1 0 2 1 1 0
|
||
|
||
@ *** DIIS converged in 10 iterations !
|
||
@ Converged SCF energy, gradient: -197.173481176430 2.25D-07
|
||
- total time used in SIRFCK : 0.00 seconds
|
||
|
||
|
||
*** SCF orbital energy analysis ***
|
||
|
||
Only the 20 lowest virtual orbital energies printed in each symmetry.
|
||
|
||
Number of electrons : 18
|
||
Orbital occupations : 3 1 1 0 2 1 1 0
|
||
|
||
Sym Hartree-Fock orbital energies
|
||
|
||
1 Ag -26.41963486 -2.76163670 -1.09095470 0.46946332 0.59295373
|
||
1.29704014 1.73052184 2.01188351 2.68233084 4.25627413
|
||
4.28023594 5.04904106 5.17441153 5.61462277 8.00593211
|
||
10.97779610 11.27301269 11.84538645 12.20148152 14.17589176
|
||
14.84295057 15.36424259 15.36906424
|
||
|
||
2 B3u -1.31225769 0.47907173 1.82001227 1.99242988 4.01745956
|
||
4.66697984 4.98889546 6.21994167 11.05274983 12.59014189
|
||
14.31260426 14.88997326 14.99612761 17.72020069 30.91097358
|
||
33.83449231
|
||
|
||
3 B2u -1.31225769 0.47907173 1.82001227 1.99242988 4.01745956
|
||
4.66697984 4.98889546 6.21994167 11.05274983 12.59014189
|
||
14.31260426 14.88997326 14.99612761 17.72020069 30.91097358
|
||
33.83449231
|
||
|
||
4 B1g 1.29704014 4.25627413 5.17441153 11.27301269 12.20148152
|
||
14.84295057 15.36424259 30.92170550
|
||
|
||
5 B1u -26.40717562 -1.24546930 0.40042737 1.06057012 1.47008958
|
||
1.96066422 2.23436535 2.84024642 4.13154927 5.22128842
|
||
5.76490647 5.91440339 6.47618172 7.16042955 10.23880783
|
||
11.72572063 12.37722409 14.03326145 14.45112393 15.13530282
|
||
16.37848787 18.46803768
|
||
|
||
6 B2g -0.32829768 0.71484014 2.16448080 2.65321902 4.84568018
|
||
5.02309549 5.68516470 8.64756535 12.71275151 14.18292232
|
||
14.83173860 15.38735658 16.27327585 22.76815828 32.08846950
|
||
37.72882916
|
||
|
||
7 B3g -0.32829768 0.71484014 2.16448080 2.65321902 4.84568018
|
||
5.02309549 5.68516470 8.64756535 12.71275151 14.18292232
|
||
14.83173860 15.38735658 16.27327585 22.76815828 32.08846950
|
||
37.72882916
|
||
|
||
8 Au 1.96066422 5.22128842 6.47618172 12.37722409 14.03326145
|
||
15.13530282 18.76438390 31.58177423
|
||
|
||
E(LUMO) : 0.40042737 au (symmetry 5)
|
||
- E(HOMO) : -0.32829768 au (symmetry 7)
|
||
------------------------------------------
|
||
gap : 0.72872506 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.695 0.363
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -197.173481176430
|
||
@ Nuclear repulsion: 57.857142857143
|
||
@ Electronic energy: -255.030624033573
|
||
|
||
@ Final gradient norm: 0.000000225358
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 20:04:37 2020
|
||
Host name : nazare089.cluster
|
||
|
||
|
||
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
||
|
||
File label for MO orbitals: 22Jan20 FOCKDIIS
|
||
|
||
(Only coefficients > 0.0100 are printed.)
|
||
|
||
Molecular orbitals for symmetry species 1 (Ag )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :s 0.7084 -0.0165 0.0035 0.0847 0.0187 0.0000 -0.1117
|
||
2 F :s 0.0105 0.6590 0.2673 0.0775 0.0038 0.0000 -0.6840
|
||
3 F :s 0.0007 0.0115 -0.0314 -0.8346 -0.5366 0.0000 2.0189
|
||
4 F :s -0.0023 -0.1314 0.0812 0.0842 -0.0592 0.0000 -0.7779
|
||
5 F :s -0.0033 -0.1466 0.1851 2.8976 0.5923 -0.0000 -2.2942
|
||
6 F :pz -0.0177 -0.4590 0.7050 -0.2005 0.1033 -0.0000 0.2319
|
||
7 F :pz 0.0078 -0.0024 -0.0033 0.2085 -0.1473 -0.0000 0.0912
|
||
8 F :pz 0.0102 0.1779 -0.1226 -0.9744 1.1077 0.0000 -1.5610
|
||
9 F :pz 0.0042 0.1047 -0.1018 0.3456 -1.8688 0.0000 1.5568
|
||
10 F :dxx -0.0007 -0.0012 0.0022 -0.0307 -0.0094 0.0068 0.0534
|
||
11 F :dyy -0.0007 -0.0012 0.0022 -0.0307 -0.0094 -0.0068 0.0534
|
||
12 F :dzz 0.0002 0.0071 -0.0063 -0.0298 -0.0008 -0.0000 -0.0027
|
||
13 F :dxx -0.0002 -0.0087 0.0066 -0.0580 -0.0190 0.0244 0.1220
|
||
14 F :dyy -0.0002 -0.0087 0.0066 -0.0580 -0.0190 -0.0244 0.1220
|
||
15 F :dzz -0.0010 0.0253 -0.0189 -0.0628 -0.1194 0.0000 0.3129
|
||
16 F :dxx -0.0001 -0.0005 -0.0066 -0.5426 -0.2587 0.2922 1.0488
|
||
17 F :dyy -0.0001 -0.0005 -0.0066 -0.5426 -0.2587 -0.2922 1.0488
|
||
18 F :dzz -0.0003 0.0034 -0.0190 -0.5597 0.0367 -0.0000 -0.1375
|
||
22 F :fxxz -0.0004 -0.0061 0.0026 0.1019 -0.1025 -0.0005 0.0971
|
||
23 F :fyyz -0.0004 -0.0061 0.0026 0.1019 -0.1025 0.0005 0.0971
|
||
24 F :fzzz -0.0003 -0.0089 0.0046 0.1029 -0.1757 -0.0000 0.3325
|
||
25 F :g500 -0.0001 0.0005 -0.0003 -0.0100 -0.0052 -0.0057 0.0206
|
||
26 F :g500 -0.0002 0.0010 -0.0006 -0.0201 -0.0104 -0.0000 0.0413
|
||
27 F :g500 -0.0001 -0.0004 0.0003 -0.0200 -0.0043 -0.0034 0.0260
|
||
28 F :g500 -0.0001 0.0005 -0.0003 -0.0100 -0.0052 0.0057 0.0206
|
||
29 F :g500 -0.0001 -0.0004 0.0003 -0.0200 -0.0043 0.0034 0.0260
|
||
30 F :g500 0.0000 -0.0003 -0.0002 -0.0095 0.0078 -0.0000 -0.0179
|
||
|
||
Orbital 8 9 10 11 12 13
|
||
1 F :s -0.1956 -0.0485 -0.0000 0.1647 0.3680 0.0000
|
||
2 F :s -1.1166 -0.2179 -0.0000 0.4117 0.8113 0.0000
|
||
3 F :s 1.4355 -0.7592 0.0000 -4.8483 -3.8735 -0.0000
|
||
4 F :s -2.6584 -4.6658 -0.0000 4.9078 8.0691 0.0000
|
||
5 F :s -2.4921 0.8714 -0.0000 1.7992 2.1974 0.0000
|
||
6 F :pz -0.4556 0.1948 0.0000 0.0829 -0.3182 -0.0000
|
||
7 F :pz -0.3987 3.3680 0.0000 -0.1284 -0.1636 -0.0000
|
||
8 F :pz 2.3898 -12.4853 -0.0000 3.1026 -0.7800 0.0000
|
||
9 F :pz -0.6967 -0.5106 0.0000 -1.2333 0.4787 -0.0000
|
||
10 F :dxx 0.0572 0.0030 -0.0328 -0.0804 -0.1447 -0.0606
|
||
11 F :dyy 0.0572 0.0030 0.0328 -0.0804 -0.1447 0.0606
|
||
12 F :dzz 0.0808 0.0699 -0.0000 -0.0254 -0.1811 -0.0000
|
||
13 F :dxx 0.1185 0.0434 -0.0303 -0.2193 -0.3570 -0.0205
|
||
14 F :dyy 0.1185 0.0434 0.0303 -0.2193 -0.3570 0.0205
|
||
15 F :dzz -0.0071 -0.6020 0.0000 -0.9749 0.0235 -0.0000
|
||
16 F :dxx 0.7856 -0.6301 0.1762 -1.1671 -1.0115 0.1471
|
||
17 F :dyy 0.7856 -0.6301 -0.1762 -1.1671 -1.0115 -0.1471
|
||
18 F :dzz 1.5437 2.8068 0.0000 0.2385 -1.9116 -0.0000
|
||
19 F :fxxz -0.0147 0.0368 -0.0170 -0.0287 0.0233 0.0254
|
||
20 F :fyyz -0.0147 0.0368 0.0170 -0.0287 0.0233 -0.0254
|
||
21 F :fzzz -0.0130 0.0472 0.0000 -0.0158 0.0200 0.0000
|
||
22 F :fxxz -0.2376 1.3554 0.2406 -0.3160 0.1339 -0.2304
|
||
23 F :fyyz -0.2376 1.3554 -0.2406 -0.3160 0.1339 0.2304
|
||
24 F :fzzz -0.3683 0.8896 0.0000 -0.9180 0.4690 -0.0000
|
||
25 F :g500 0.0183 -0.0051 -0.0223 -0.0433 -0.0462 -0.0400
|
||
26 F :g500 0.0367 -0.0102 -0.0000 -0.0865 -0.0923 -0.0000
|
||
27 F :g500 0.0445 0.0217 -0.0171 -0.0447 -0.1129 -0.0448
|
||
28 F :g500 0.0183 -0.0051 0.0223 -0.0433 -0.0462 0.0400
|
||
29 F :g500 0.0445 0.0217 0.0171 -0.0447 -0.1129 0.0448
|
||
30 F :g500 0.0394 0.0871 -0.0000 0.0528 -0.1004 0.0000
|
||
|
||
Molecular orbitals for symmetry species 2 (B3u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :px 0.7128 -0.2328 0.1665 -0.6265 0.0000 0.2646 -0.5794
|
||
2 F :px 0.0003 0.4124 0.6664 -1.3354 -0.0000 0.2477 1.2281
|
||
3 F :px -0.0741 -1.9935 -3.2636 5.6211 -0.0000 -1.3241 -6.6602
|
||
4 F :px -0.1125 0.9564 0.4586 -0.5015 -0.0000 0.0749 0.6474
|
||
5 F :dxz -0.0089 0.0059 -0.0197 -0.0023 0.0000 0.1143 0.0009
|
||
6 F :dxz -0.0376 0.0176 -0.0312 0.0367 0.0000 0.2361 0.0319
|
||
7 F :dxz -0.0152 0.0028 -0.7646 -0.3949 0.0000 -0.6626 0.1102
|
||
8 F :fxxx -0.0002 0.0112 0.0125 -0.0273 0.0124 0.0039 0.0692
|
||
9 F :fxyy -0.0002 0.0112 0.0125 -0.0273 -0.0371 0.0039 0.0692
|
||
10 F :fxzz 0.0049 0.0101 0.0131 -0.0383 -0.0000 -0.0152 0.0777
|
||
11 F :fxxx 0.0013 0.2142 0.3159 -0.6435 -0.1306 0.1145 1.0414
|
||
12 F :fxyy 0.0013 0.2142 0.3159 -0.6435 0.3919 0.1145 1.0414
|
||
13 F :fxzz 0.0077 0.2081 0.3574 -0.6184 0.0000 0.1856 0.9043
|
||
14 F :g500 0.0009 0.0014 0.0157 0.0039 -0.0001 0.0792 -0.0057
|
||
15 F :g500 0.0009 0.0014 0.0157 0.0039 0.0003 0.0792 -0.0057
|
||
16 F :g500 -0.0003 0.0006 0.0019 0.0017 0.0000 0.0452 -0.0018
|
||
|
||
Orbital 8 9 10 11
|
||
1 F :px 0.0683 -0.0000 -1.3241 5.1061
|
||
2 F :px 0.8849 0.0000 0.6341 -2.5547
|
||
3 F :px -0.8032 0.0000 0.4595 -5.4621
|
||
4 F :px -0.0256 0.0000 0.3445 -1.0393
|
||
5 F :dxz -0.0061 0.0000 0.0436 -0.0223
|
||
6 F :dxz -0.2785 0.0000 -1.7177 -0.6354
|
||
7 F :dxz 0.7349 0.0000 -0.2331 -0.1199
|
||
8 F :fxxx -0.0212 0.0173 -0.0540 0.0275
|
||
9 F :fxyy -0.0212 -0.0519 -0.0540 0.0275
|
||
10 F :fxzz 0.0586 -0.0000 0.1623 0.0635
|
||
11 F :fxxx 0.3178 -0.0280 0.0027 0.5053
|
||
12 F :fxyy 0.3178 0.0840 0.0027 0.5053
|
||
13 F :fxzz -0.6934 -0.0000 0.0207 0.6226
|
||
14 F :g500 -0.0281 -0.1246 0.3335 0.1168
|
||
15 F :g500 -0.0281 0.3737 0.3335 0.1168
|
||
16 F :g500 0.0038 0.0000 0.1102 0.0516
|
||
|
||
Molecular orbitals for symmetry species 3 (B2u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :py 0.7128 -0.2328 0.1665 -0.6265 0.0000 0.2646 -0.5794
|
||
2 F :py 0.0003 0.4124 0.6664 -1.3354 -0.0000 0.2477 1.2281
|
||
3 F :py -0.0741 -1.9935 -3.2636 5.6211 -0.0000 -1.3241 -6.6602
|
||
4 F :py -0.1125 0.9564 0.4586 -0.5015 -0.0000 0.0749 0.6474
|
||
5 F :dyz -0.0089 0.0059 -0.0197 -0.0023 0.0000 0.1143 0.0009
|
||
6 F :dyz -0.0376 0.0176 -0.0312 0.0367 0.0000 0.2361 0.0319
|
||
7 F :dyz -0.0152 0.0028 -0.7646 -0.3949 0.0000 -0.6626 0.1102
|
||
8 F :fxxy -0.0002 0.0112 0.0125 -0.0273 -0.0371 0.0039 0.0692
|
||
9 F :fyyy -0.0002 0.0112 0.0125 -0.0273 0.0124 0.0039 0.0692
|
||
10 F :fyzz 0.0049 0.0101 0.0131 -0.0383 -0.0000 -0.0152 0.0777
|
||
11 F :fxxy 0.0013 0.2142 0.3159 -0.6435 0.3919 0.1145 1.0414
|
||
12 F :fyyy 0.0013 0.2142 0.3159 -0.6435 -0.1306 0.1145 1.0414
|
||
13 F :fyzz 0.0077 0.2081 0.3574 -0.6184 0.0000 0.1856 0.9043
|
||
14 F :g500 0.0009 0.0014 0.0157 0.0039 0.0003 0.0792 -0.0057
|
||
15 F :g500 0.0009 0.0014 0.0157 0.0039 -0.0001 0.0792 -0.0057
|
||
16 F :g500 -0.0003 0.0006 0.0019 0.0017 0.0000 0.0452 -0.0018
|
||
|
||
Orbital 8 9 10 11
|
||
1 F :py 0.0683 -0.0000 -1.3241 5.1061
|
||
2 F :py 0.8849 0.0000 0.6341 -2.5547
|
||
3 F :py -0.8032 0.0000 0.4595 -5.4621
|
||
4 F :py -0.0256 0.0000 0.3445 -1.0393
|
||
5 F :dyz -0.0061 0.0000 0.0436 -0.0223
|
||
6 F :dyz -0.2785 -0.0000 -1.7177 -0.6354
|
||
7 F :dyz 0.7349 0.0000 -0.2331 -0.1199
|
||
8 F :fxxy -0.0212 -0.0519 -0.0540 0.0275
|
||
9 F :fyyy -0.0212 0.0173 -0.0540 0.0275
|
||
10 F :fyzz 0.0586 -0.0000 0.1623 0.0635
|
||
11 F :fxxy 0.3178 0.0840 0.0027 0.5053
|
||
12 F :fyyy 0.3178 -0.0280 0.0027 0.5053
|
||
13 F :fyzz -0.6934 0.0000 0.0207 0.6226
|
||
14 F :g500 -0.0281 0.3737 0.3335 0.1168
|
||
15 F :g500 -0.0281 -0.1246 0.3335 0.1168
|
||
16 F :g500 0.0038 0.0000 0.1102 0.0516
|
||
|
||
Molecular orbitals for symmetry species 4 (B1g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :dxy 0.0137 0.0656 0.1211 -0.0000 -0.0229 -0.1814 0.0137
|
||
2 F :dxy 0.0488 0.0605 0.0410 0.0000 0.3294 4.0277 -0.2856
|
||
3 F :dxy 0.5845 -0.3524 -0.2942 -0.0000 0.1060 0.0754 0.0076
|
||
4 F :fxyz -0.0056 0.0340 -0.0508 0.0000 -0.3207 0.0519 0.7563
|
||
5 F :fxyz -0.0009 -0.4813 0.4608 -0.0000 0.1480 -0.0599 -0.3594
|
||
6 F :g500 -0.0115 0.0445 0.0800 -0.1949 -0.1239 -0.4998 -0.0319
|
||
7 F :g500 -0.0115 0.0445 0.0800 0.1949 -0.1239 -0.4998 -0.0319
|
||
8 F :g500 -0.0068 0.0341 0.0897 -0.0000 0.2809 -0.5353 0.3067
|
||
|
||
Orbital 8
|
||
1 F :dxy -3.7802
|
||
2 F :dxy 15.3338
|
||
3 F :dxy -0.4227
|
||
4 F :fxyz -0.0188
|
||
5 F :fxyz 0.0200
|
||
6 F :g500 -1.6398
|
||
7 F :g500 -1.6398
|
||
8 F :g500 -1.6301
|
||
|
||
Molecular orbitals for symmetry species 5 (B1u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :s 0.7090 -0.0026 0.0295 0.0973 0.0242 -0.0000 0.0770
|
||
2 F :s 0.0093 0.6209 0.3052 0.2037 -0.2655 0.0000 0.2148
|
||
3 F :s -0.0002 0.0031 -0.3945 -1.5334 -0.5112 -0.0000 -1.3296
|
||
4 F :s 0.0023 0.0260 5.4130 -10.2586 18.1089 -0.0000 -26.5401
|
||
5 F :s -0.0042 0.1217 11.2704 26.8066 9.2897 -0.0000 12.8040
|
||
6 F :pz -0.0167 0.3429 0.0818 -0.1491 0.1781 0.0000 0.9329
|
||
7 F :pz 0.0121 -0.0013 0.4061 -0.6333 1.2422 -0.0000 -2.0012
|
||
8 F :pz -0.0011 -0.0703 -6.1071 7.1215 -18.1273 0.0000 25.6514
|
||
9 F :pz 0.0042 -0.0553 -3.9072 -5.4133 -3.0230 0.0000 -1.6735
|
||
10 F :dxx -0.0007 0.0027 -0.0125 -0.0377 -0.0259 -0.0024 -0.0295
|
||
11 F :dyy -0.0007 0.0027 -0.0125 -0.0377 -0.0259 0.0024 -0.0295
|
||
12 F :dzz 0.0003 -0.0013 -0.0056 -0.0357 0.0096 -0.0000 -0.0270
|
||
13 F :dxx 0.0002 0.0028 -0.0357 -0.0870 -0.0802 -0.0352 -0.0559
|
||
14 F :dyy 0.0002 0.0028 -0.0357 -0.0870 -0.0802 0.0352 -0.0559
|
||
15 F :dzz -0.0037 -0.0007 0.0866 -0.3379 0.3479 -0.0000 -0.6934
|
||
16 F :dxx 0.0006 0.0096 -0.2216 -1.9436 0.1240 -0.6194 -2.3733
|
||
17 F :dyy 0.0006 0.0096 -0.2216 -1.9436 0.1240 0.6194 -2.3733
|
||
18 F :dzz 0.0012 -0.0049 0.9083 -3.0602 3.6612 -0.0000 -6.2504
|
||
19 F :fxxz -0.0003 0.0001 0.0067 -0.0080 0.0201 -0.0055 -0.0318
|
||
20 F :fyyz -0.0003 0.0001 0.0067 -0.0080 0.0201 0.0055 -0.0318
|
||
21 F :fzzz -0.0002 0.0005 -0.0033 0.0117 -0.0128 -0.0000 0.0241
|
||
22 F :fxxz 0.0006 0.0035 0.2678 -0.3437 0.7894 0.0757 -1.1745
|
||
23 F :fyyz 0.0006 0.0035 0.2678 -0.3437 0.7894 -0.0757 -1.1745
|
||
24 F :fzzz 0.0008 0.0049 0.1668 -0.2380 0.4891 -0.0000 -0.8066
|
||
25 F :g500 -0.0001 0.0004 -0.0063 -0.0140 -0.0119 0.0088 -0.0061
|
||
26 F :g500 -0.0002 0.0008 -0.0125 -0.0279 -0.0237 0.0000 -0.0121
|
||
27 F :g500 0.0001 0.0001 -0.0077 -0.0239 -0.0094 -0.0026 -0.0190
|
||
28 F :g500 -0.0001 0.0004 -0.0063 -0.0140 -0.0119 -0.0088 -0.0061
|
||
29 F :g500 0.0001 0.0001 -0.0077 -0.0239 -0.0094 0.0026 -0.0190
|
||
30 F :g500 0.0002 -0.0002 0.0047 -0.0179 0.0200 -0.0000 -0.0355
|
||
|
||
Orbital 8 9 10 11 12
|
||
1 F :s -0.2149 -0.0247 -0.0000 -0.3568 0.0276
|
||
2 F :s -1.4009 -0.1783 -0.0000 -0.6629 -0.0791
|
||
3 F :s 3.3192 0.6283 0.0000 8.5624 -0.4456
|
||
4 F :s -12.2211 50.4629 0.0000 -15.2514 -10.3930
|
||
5 F :s -25.0395 -2.7356 -0.0000 -20.4156 8.6935
|
||
6 F :pz 0.2786 0.8001 -0.0000 -0.1104 0.3958
|
||
7 F :pz -0.3951 5.5055 0.0000 0.2852 -3.1320
|
||
8 F :pz 11.0144 -57.4551 -0.0000 2.3897 15.7842
|
||
9 F :pz 4.8966 -0.8941 -0.0000 3.4283 -1.5144
|
||
10 F :dxx 0.0783 -0.0109 -0.0480 0.1822 -0.0165
|
||
11 F :dyy 0.0783 -0.0109 0.0480 0.1822 -0.0165
|
||
12 F :dzz 0.0591 0.0356 0.0000 0.1375 -0.0183
|
||
13 F :dxx 0.2362 -0.0807 -0.0487 0.6272 0.0083
|
||
14 F :dyy 0.2362 -0.0807 0.0487 0.6272 0.0083
|
||
15 F :dzz 0.1820 1.3778 0.0000 1.0859 -0.2929
|
||
16 F :dxx 2.3800 2.6648 0.6069 3.1750 -1.8975
|
||
17 F :dyy 2.3800 2.6648 -0.6069 3.1750 -1.8975
|
||
18 F :dzz -0.1914 10.2308 0.0000 2.1167 -2.8054
|
||
19 F :fxxz -0.0071 0.0813 0.0213 -0.0000 -0.0421
|
||
20 F :fyyz -0.0071 0.0813 -0.0213 -0.0000 -0.0421
|
||
21 F :fzzz -0.0057 -0.0506 0.0000 -0.0181 0.0227
|
||
22 F :fxxz -0.3541 2.9767 -0.4875 0.3428 -0.5714
|
||
23 F :fyyz -0.3541 2.9767 0.4875 0.3428 -0.5714
|
||
24 F :fzzz -0.1880 2.1606 0.0000 0.1294 -1.2926
|
||
25 F :g500 0.0361 -0.0134 -0.0319 0.0785 -0.0040
|
||
26 F :g500 0.0723 -0.0267 0.0000 0.1570 -0.0080
|
||
27 F :g500 0.0511 0.0090 0.0145 0.1096 -0.0428
|
||
28 F :g500 0.0361 -0.0134 0.0319 0.0785 -0.0040
|
||
29 F :g500 0.0511 0.0090 -0.0145 0.1096 -0.0428
|
||
30 F :g500 0.0084 0.0675 0.0000 0.0502 -0.0042
|
||
|
||
Molecular orbitals for symmetry species 6 (B2g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :px 0.7663 0.4017 0.5340 -0.2977 -0.6269 0.0000 -0.4249
|
||
2 F :px 0.0144 -0.6068 0.9672 -2.8119 1.6514 -0.0000 1.9383
|
||
3 F :px 0.0430 2.2863 -0.8810 16.2976 -1.8709 0.0000 -14.4157
|
||
4 F :px 0.2910 -2.5797 1.8875 -0.1446 1.5602 0.0000 0.2647
|
||
5 F :dxz 0.0040 0.0120 -0.0459 -0.0340 -0.0632 -0.0000 0.0293
|
||
6 F :dxz 0.0063 -0.0184 -0.0447 -0.1913 0.0603 -0.0000 0.1838
|
||
7 F :dxz -0.0108 0.3562 -2.6889 -4.2947 -2.6067 -0.0000 3.4364
|
||
8 F :fxxx 0.0005 -0.0106 0.0157 -0.0359 0.0386 0.0145 0.0660
|
||
9 F :fxyy 0.0005 -0.0106 0.0157 -0.0359 0.0386 -0.0435 0.0660
|
||
10 F :fxzz -0.0001 -0.0090 0.0193 -0.0020 0.0575 -0.0000 0.0372
|
||
11 F :fxxx 0.0051 -0.2550 0.3336 -1.2856 0.6510 -0.1849 1.4618
|
||
12 F :fxyy 0.0051 -0.2550 0.3336 -1.2856 0.6510 0.5548 1.4618
|
||
13 F :fxzz 0.0060 -0.3329 0.7618 -0.6795 1.7029 -0.0000 0.3173
|
||
14 F :g500 -0.0001 0.0069 -0.0223 -0.0092 -0.0548 0.0033 0.0152
|
||
15 F :g500 -0.0001 0.0069 -0.0223 -0.0092 -0.0548 -0.0099 0.0152
|
||
16 F :g500 0.0000 0.0114 -0.0557 -0.0768 -0.1273 -0.0000 0.0918
|
||
|
||
Orbital 8 9 10 11
|
||
1 F :px -0.3499 -2.2519 0.0000 3.9020
|
||
2 F :px -1.1597 0.0971 0.0000 -1.5855
|
||
3 F :px -1.4176 1.7206 -0.0000 -7.5789
|
||
4 F :px -0.6888 0.0515 0.0000 -0.9140
|
||
5 F :dxz 0.3872 -0.0082 -0.0000 -0.0963
|
||
6 F :dxz 0.4010 1.2217 0.0000 2.0166
|
||
7 F :dxz 2.5521 1.1553 0.0000 1.2709
|
||
8 F :fxxx -0.0210 -0.0404 0.0198 -0.0453
|
||
9 F :fxyy -0.0210 -0.0404 -0.0593 -0.0453
|
||
10 F :fxzz -0.0411 -0.1938 -0.0000 0.1597
|
||
11 F :fxxx -0.2136 -0.2974 -0.0722 0.6743
|
||
12 F :fxyy -0.2136 -0.2974 0.2167 0.6743
|
||
13 F :fxzz -1.6786 -1.0884 0.0000 0.0823
|
||
14 F :g500 0.2242 -0.1676 0.1905 -0.2683
|
||
15 F :g500 0.2242 -0.1676 -0.5715 -0.2683
|
||
16 F :g500 0.2983 0.3483 -0.0000 -0.0423
|
||
|
||
Molecular orbitals for symmetry species 7 (B3g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :py 0.7663 0.4017 0.5340 -0.2977 -0.6269 0.0000 -0.4249
|
||
2 F :py 0.0144 -0.6068 0.9672 -2.8119 1.6514 -0.0000 1.9383
|
||
3 F :py 0.0430 2.2863 -0.8810 16.2976 -1.8709 0.0000 -14.4157
|
||
4 F :py 0.2910 -2.5797 1.8875 -0.1446 1.5602 0.0000 0.2647
|
||
5 F :dyz 0.0040 0.0120 -0.0459 -0.0340 -0.0632 -0.0000 0.0293
|
||
6 F :dyz 0.0063 -0.0184 -0.0447 -0.1913 0.0603 -0.0000 0.1838
|
||
7 F :dyz -0.0108 0.3562 -2.6889 -4.2947 -2.6067 -0.0000 3.4364
|
||
8 F :fxxy 0.0005 -0.0106 0.0157 -0.0359 0.0386 -0.0435 0.0660
|
||
9 F :fyyy 0.0005 -0.0106 0.0157 -0.0359 0.0386 0.0145 0.0660
|
||
10 F :fyzz -0.0001 -0.0090 0.0193 -0.0020 0.0575 -0.0000 0.0372
|
||
11 F :fxxy 0.0051 -0.2550 0.3336 -1.2856 0.6510 0.5548 1.4618
|
||
12 F :fyyy 0.0051 -0.2550 0.3336 -1.2856 0.6510 -0.1849 1.4618
|
||
13 F :fyzz 0.0060 -0.3329 0.7618 -0.6795 1.7029 -0.0000 0.3173
|
||
14 F :g500 -0.0001 0.0069 -0.0223 -0.0092 -0.0548 -0.0099 0.0152
|
||
15 F :g500 -0.0001 0.0069 -0.0223 -0.0092 -0.0548 0.0033 0.0152
|
||
16 F :g500 0.0000 0.0114 -0.0557 -0.0768 -0.1273 -0.0000 0.0918
|
||
|
||
Orbital 8 9 10 11
|
||
1 F :py -0.3499 -2.2519 0.0000 3.9020
|
||
2 F :py -1.1597 0.0971 0.0000 -1.5855
|
||
3 F :py -1.4176 1.7206 -0.0000 -7.5789
|
||
4 F :py -0.6888 0.0515 0.0000 -0.9140
|
||
5 F :dyz 0.3872 -0.0082 -0.0000 -0.0963
|
||
6 F :dyz 0.4010 1.2217 0.0000 2.0166
|
||
7 F :dyz 2.5521 1.1553 0.0000 1.2709
|
||
8 F :fxxy -0.0210 -0.0404 -0.0593 -0.0453
|
||
9 F :fyyy -0.0210 -0.0404 0.0198 -0.0453
|
||
10 F :fyzz -0.0411 -0.1938 -0.0000 0.1597
|
||
11 F :fxxy -0.2136 -0.2974 0.2167 0.6743
|
||
12 F :fyyy -0.2136 -0.2974 -0.0722 0.6743
|
||
13 F :fyzz -1.6786 -1.0884 0.0000 0.0823
|
||
14 F :g500 0.2242 -0.1676 -0.5715 -0.2683
|
||
15 F :g500 0.2242 -0.1676 0.1905 -0.2683
|
||
16 F :g500 0.2983 0.3483 -0.0000 -0.0423
|
||
|
||
Molecular orbitals for symmetry species 8 (Au )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :dxy 0.0048 0.0960 -0.1716 -0.0000 -0.0255 -0.2842 -0.1503
|
||
2 F :dxy 0.0704 0.0975 0.1115 0.0000 -1.6296 3.8474 1.0979
|
||
3 F :dxy 1.2388 -1.2138 -0.5644 0.0000 -0.7298 -0.2901 -0.2210
|
||
4 F :fxyz 0.0109 -0.0426 -0.0549 -0.0000 -0.2680 -0.3161 0.8544
|
||
5 F :fxyz -0.1513 0.9751 1.4453 0.0000 1.2105 0.8197 0.5708
|
||
6 F :g500 -0.0176 0.0638 -0.1035 -0.2149 0.2330 -0.4855 -0.1170
|
||
7 F :g500 -0.0176 0.0638 -0.1035 0.2149 0.2330 -0.4855 -0.1170
|
||
8 F :g500 0.0052 -0.0291 -0.1706 -0.0000 -0.4839 -0.7824 -0.8556
|
||
|
||
Orbital 8
|
||
1 F :dxy -3.7982
|
||
2 F :dxy 15.3038
|
||
3 F :dxy -0.4801
|
||
4 F :fxyz 0.0332
|
||
5 F :fxyz -0.0569
|
||
6 F :g500 -1.6239
|
||
7 F :g500 -1.6239
|
||
8 F :g500 -1.6253
|
||
|
||
Total CPU time used in SIRIUS : 0.71 seconds
|
||
Total wall time used in SIRIUS : 0.38 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 20:04:37 2020
|
||
Host name : nazare089.cluster
|
||
|
||
NOTE: 1 informational messages have been issued.
|
||
Check output, result, and error files for "INFO".
|
||
|
||
NOTE: 1 warnings have been issued.
|
||
Check output, result, and error files for "WARNING".
|
||
|
||
|
||
.---------------------------------------.
|
||
| End of Wave Function Section (SIRIUS) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
.------------------------------------------.
|
||
| Starting in Coupled Cluster Section (CC) |
|
||
`------------------------------------------'
|
||
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* START OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
I am freezing!
|
||
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.4196
|
||
Freezing HF-orbital 71 of symmetry 5 and with orbital energy -26.4072
|
||
In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0
|
||
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 142
|
||
Number of t2 amplitudes : 54733
|
||
Total number of amplitudes in ccsd : 54875
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -197.7013747116609750
|
||
Iter. 1: Coupled cluster CC2 energy : -197.7013360496692087
|
||
Iter. 2: Coupled cluster CC2 energy : -197.7031097053374822
|
||
Iter. 3: Coupled cluster CC2 energy : -197.7033350005275452
|
||
Iter. 4: Coupled cluster CC2 energy : -197.7032810173569430
|
||
Iter. 5: Coupled cluster CC2 energy : -197.7032782550318757
|
||
Iter. 6: Coupled cluster CC2 energy : -197.7032796579473199
|
||
Iter. 7: Coupled cluster CC2 energy : -197.7032796601783673
|
||
|
||
CC2 energy converged to within 0.10D-07 is -197.703279660178
|
||
Final 2-norm of the CC vector function: 5.86329142D-06
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -197.1734811764
|
||
|
||
Total MP2 energy: -197.7013747117
|
||
|
||
Total CC2 energy: -197.7032796602
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 54875
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.128
|
||
Start vector guessed from diagonal
|
||
... selected element no.113
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6657395259 18.1156940236
|
||
2 0.7515581350 20.4509371688
|
||
3 1.1348433568 30.8806586000
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -197.037540134258023
|
||
@@ 1 2 -196.951721525132797
|
||
@@ 1 3 -196.568436303378945
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1157 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5973 %
|
||
|
||
Double Excitation Contribution : 2.4027 %
|
||
|
||
||T1||/||T2|| : 6.3734
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 113 | | 0.696925 |
|
||
| 7 7 | 1 1 | 128 | | -0.696925 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | 0.056253 |
|
||
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.056253 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9888
|
||
|
||
Printed all single excitations greater than 0.197583
|
||
|
||
Printed all double excitations greater than 0.031001
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.4509 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4752 %
|
||
|
||
Double Excitation Contribution : 3.5248 %
|
||
|
||
||T1||/||T2|| : 5.2317
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 113 | | 0.685488 |
|
||
| 7 7 | 1 1 | 128 | | 0.685488 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | 0.060385 |
|
||
| 7 6 7 6 | 1 1 1 1 | 128 113 | 8241 | 0.100153 |
|
||
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | 0.060385 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9783
|
||
|
||
Printed all single excitations greater than 0.196444
|
||
|
||
Printed all double excitations greater than 0.037549
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.8807 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0730 %
|
||
|
||
Double Excitation Contribution : 3.9270 %
|
||
|
||
||T1||/||T2|| : 4.9462
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 28 | | -0.954357 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | 0.045243 |
|
||
| 6 1 6 1 | 1 1 1 2 | 113 28 | 6356 | -0.070122 |
|
||
| 7 1 7 1 | 1 1 1 2 | 128 28 | 8156 | -0.070122 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9606
|
||
|
||
Printed all single excitations greater than 0.196034
|
||
|
||
Printed all double excitations greater than 0.039634
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 109608
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.128
|
||
Start vector guessed from diagonal
|
||
... selected element no.113
|
||
Start vector guessed from diagonal
|
||
... selected element no. 28
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6289501382 17.1146038584
|
||
2 0.6495030415 17.6738768067
|
||
3 1.0656702679 28.9983630998
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -197.074329522019440
|
||
@@ 1 2 -197.053776618719070
|
||
@@ 1 3 -196.637609392319661
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1146 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2121 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4005 % / 0.3875 %
|
||
|
||
||T1||/||T2|| : 11.2211
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 113 | | 0.696798 |
|
||
| 7 7 | 1 1 | 128 | | 0.696798 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | 0.040308 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9862
|
||
|
||
|
||
Printed all single excitations greater than 0.199210
|
||
|
||
|
||
Printed all double excitations greater than 0.017753
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6739 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0992 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2530 % / 0.6478 %
|
||
|
||
||T1||/||T2|| : 10.4888
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 113 | | 0.701013 |
|
||
| 7 7 | 1 1 | 128 | | -0.701013 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | 0.046093 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9925
|
||
|
||
|
||
Printed all single excitations greater than 0.199097
|
||
|
||
|
||
Printed all double excitations greater than 0.018982
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.9984 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8300 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3889 % / 0.7812 %
|
||
|
||
||T1||/||T2|| : 9.1906
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 28 | | 0.929500 |
|
||
| 5 5 | 1 1 | 85 | | -0.299733 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 6 1 | 1 1 1 2 | 113 28 | (+) 6356 | 0.023504 |
|
||
| 6 1 6 1 | 1 1 1 2 | 113 28 | (-) 6356 | 0.032195 |
|
||
| 7 1 7 1 | 1 1 1 2 | 128 28 | (+) 8156 | 0.023504 |
|
||
| 7 1 7 1 | 1 1 1 2 | 128 28 | (-) 8156 | 0.032195 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9783
|
||
|
||
|
||
Printed all single excitations greater than 0.198827
|
||
|
||
|
||
Printed all double excitations greater than 0.021634
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 52664
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 81
|
||
Start vector guessed from diagonal
|
||
... selected element no. 82
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3803706285 10.3504113133
|
||
2 0.9939489953 27.0467279961
|
||
3 1.1314948752 30.7895417820
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -197.322909031716307
|
||
@@ 2 2 -196.709330664882742
|
||
@@ 2 3 -196.571784784928440
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.3504 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2175 %
|
||
|
||
Double Excitation Contribution : 3.7825 %
|
||
|
||
||T1||/||T2|| : 5.0435
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 81 | | 0.977531 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 5 15 2 1 | 20 99 | 11388 | -0.041081 |
|
||
| 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | 0.081736 |
|
||
| 6 5 5 5 | 12 15 1 1 | 77 99 | 11445 | 0.040792 |
|
||
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | 0.097337 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9875
|
||
|
||
Printed all single excitations greater than 0.196181
|
||
|
||
Printed all double excitations greater than 0.038898
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.0467 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4549 %
|
||
|
||
Double Excitation Contribution : 3.5451 %
|
||
|
||
||T1||/||T2|| : 5.2161
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 2 1 | 82 | | 0.972935 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 15 17 1 1 | 15 101 | 11615 | 0.090270 |
|
||
| 2 5 1 5 | 15 17 2 1 | 30 101 | 11630 | 0.070513 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9797
|
||
|
||
Printed all single excitations greater than 0.196423
|
||
|
||
Printed all double excitations greater than 0.037657
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.7895 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0292 %
|
||
|
||
Double Excitation Contribution : 3.9708 %
|
||
|
||
||T1||/||T2|| : 4.9177
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 16 | | 0.972281 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 9 20 1 1 | 39 20 | 2243 | 0.071908 |
|
||
| 1 1 2 1 | 24 20 1 1 | 54 20 | 2258 | 0.068070 |
|
||
| 6 1 5 1 | 5 19 1 1 | 70 19 | 2158 | -0.058838 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9791
|
||
|
||
Printed all single excitations greater than 0.195989
|
||
|
||
Printed all double excitations greater than 0.039854
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 105212
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 81
|
||
Start vector guessed from diagonal
|
||
... selected element no. 82
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3683077482 10.0221636427
|
||
2 0.9717817168 26.4435256647
|
||
3 1.1216682501 30.5221457093
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -197.334971912019228
|
||
@@ 2 2 -196.731497943354185
|
||
@@ 2 3 -196.581611410089693
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0222 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7402 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4034 % / 0.8564 %
|
||
|
||
||T1||/||T2|| : 8.8531
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 81 | | 0.987601 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | 0.035543 |
|
||
| 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | -0.040736 |
|
||
| 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | -0.043153 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9900
|
||
|
||
|
||
Printed all single excitations greater than 0.198736
|
||
|
||
|
||
Printed all double excitations greater than 0.022448
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.4435 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9027 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3509 % / 0.7464 %
|
||
|
||
||T1||/||T2|| : 9.4938
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 2 1 | 82 | | 0.971111 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 15 17 1 1 | 15 101 | (-) 11615 | -0.034592 |
|
||
| 2 5 1 5 | 15 17 2 1 | 30 101 | (+) 11630 | 0.027295 |
|
||
| 2 5 1 5 | 15 17 2 1 | 30 101 | (-) 11630 | -0.034427 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9727
|
||
|
||
|
||
Printed all single excitations greater than 0.198900
|
||
|
||
|
||
Printed all double excitations greater than 0.020951
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.5221 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6532 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4168 % / 0.9300 %
|
||
|
||
||T1||/||T2|| : 8.5587
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 16 | | 0.972220 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 9 20 1 1 | 39 20 | (+) 2243 | 0.026661 |
|
||
| 1 1 2 1 | 9 20 1 1 | 39 20 | (-) 2243 | -0.036409 |
|
||
| 1 1 2 1 | 24 20 1 1 | 54 20 | (+) 2258 | 0.028685 |
|
||
| 1 1 2 1 | 24 20 1 1 | 54 20 | (-) 2258 | -0.033678 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9743
|
||
|
||
|
||
Printed all single excitations greater than 0.198649
|
||
|
||
|
||
Printed all double excitations greater than 0.023210
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 52664
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 89
|
||
Start vector guessed from diagonal
|
||
... selected element no. 90
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3803706285 10.3504113133
|
||
2 0.9939489953 27.0467279961
|
||
3 1.1314948752 30.7895417820
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -197.322909031716222
|
||
@@ 3 2 -196.709330664882714
|
||
@@ 3 3 -196.571784784928440
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.3504 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2175 %
|
||
|
||
Double Excitation Contribution : 3.7825 %
|
||
|
||
||T1||/||T2|| : 5.0435
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 89 | | 0.977531 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 15 25 1 1 | 53 109 | 12581 | 0.040792 |
|
||
| 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | 0.081736 |
|
||
| 5 5 7 5 | 24 24 1 1 | 112 108 | 12524 | -0.041081 |
|
||
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | 0.097337 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9875
|
||
|
||
Printed all single excitations greater than 0.196181
|
||
|
||
Printed all double excitations greater than 0.038898
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.0467 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4549 %
|
||
|
||
Double Excitation Contribution : 3.5451 %
|
||
|
||
||T1||/||T2|| : 5.2161
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 2 1 | 90 | | 0.972935 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 6 27 1 1 | 6 111 | 12766 | 0.090270 |
|
||
| 5 5 7 5 | 19 26 1 1 | 107 110 | 12751 | 0.070513 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9797
|
||
|
||
Printed all single excitations greater than 0.196423
|
||
|
||
Printed all double excitations greater than 0.037657
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.7895 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0292 %
|
||
|
||
Double Excitation Contribution : 3.9708 %
|
||
|
||
||T1||/||T2|| : 4.9177
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 16 | | 0.972281 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 1 20 1 1 | 39 20 | 2243 | 0.068070 |
|
||
| 1 1 3 1 | 16 20 1 1 | 54 20 | 2258 | 0.071908 |
|
||
| 7 1 5 1 | 5 19 1 1 | 70 19 | 2158 | -0.058838 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9791
|
||
|
||
Printed all single excitations greater than 0.195989
|
||
|
||
Printed all double excitations greater than 0.039854
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 105212
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 89
|
||
Start vector guessed from diagonal
|
||
... selected element no. 90
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3683077482 10.0221636427
|
||
2 0.9717817168 26.4435256647
|
||
3 1.1216682501 30.5221457093
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -197.334971912019199
|
||
@@ 3 2 -196.731497943354071
|
||
@@ 3 3 -196.581611410089664
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0222 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7402 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4034 % / 0.8564 %
|
||
|
||
||T1||/||T2|| : 8.8531
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 89 | | 0.987601 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | -0.040736 |
|
||
| 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | -0.043153 |
|
||
| 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | -0.035543 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9900
|
||
|
||
|
||
Printed all single excitations greater than 0.198736
|
||
|
||
|
||
Printed all double excitations greater than 0.022448
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.4435 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9027 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3509 % / 0.7464 %
|
||
|
||
||T1||/||T2|| : 9.4938
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 2 1 | 90 | | 0.971111 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 6 27 1 1 | 6 111 | (-) 12766 | -0.034592 |
|
||
| 5 5 7 5 | 19 26 1 1 | 107 110 | (-) 12751 | -0.034427 |
|
||
| 3 5 2 6 | 6 17 1 1 | 22 97 | (+) 24558 | -0.027295 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9727
|
||
|
||
|
||
Printed all single excitations greater than 0.198900
|
||
|
||
|
||
Printed all double excitations greater than 0.020951
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.5221 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6532 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4168 % / 0.9300 %
|
||
|
||
||T1||/||T2|| : 8.5587
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 16 | | 0.972220 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 1 20 1 1 | 39 20 | (+) 2243 | 0.028685 |
|
||
| 1 1 3 1 | 1 20 1 1 | 39 20 | (-) 2243 | -0.033678 |
|
||
| 1 1 3 1 | 16 20 1 1 | 54 20 | (+) 2258 | 0.026661 |
|
||
| 1 1 3 1 | 16 20 1 1 | 54 20 | (-) 2258 | -0.036409 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9743
|
||
|
||
|
||
Printed all single excitations greater than 0.198649
|
||
|
||
|
||
Printed all double excitations greater than 0.023210
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 50936
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 70
|
||
Start vector guessed from diagonal
|
||
... selected element no. 55
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6643509465 18.0779088549
|
||
2 0.6657394676 18.1156924364
|
||
3 1.3083376890 35.6016795317
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -197.038928713700244
|
||
@@ 4 2 -197.037540192584913
|
||
@@ 4 3 -196.394941971181595
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.0779 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1513 %
|
||
|
||
Double Excitation Contribution : 2.8487 %
|
||
|
||
||T1||/||T2|| : 5.8399
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 70 | | -0.694953 |
|
||
| 7 6 | 1 1 | 55 | | 0.694953 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | 0.051117 |
|
||
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | 0.051117 |
|
||
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.051117 |
|
||
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | -0.051117 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9881
|
||
|
||
Printed all single excitations greater than 0.197131
|
||
|
||
Printed all double excitations greater than 0.033756
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1157 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8767 %
|
||
|
||
Double Excitation Contribution : 3.1233 %
|
||
|
||
||T1||/||T2|| : 5.5694
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 70 | | 0.694347 |
|
||
| 7 6 | 1 1 | 55 | | 0.694347 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | 0.058370 |
|
||
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | 0.053719 |
|
||
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | 0.058370 |
|
||
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | 0.053719 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9883
|
||
|
||
Printed all single excitations greater than 0.196852
|
||
|
||
Printed all double excitations greater than 0.035345
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.6017 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.7032 %
|
||
|
||
Double Excitation Contribution : 6.2968 %
|
||
|
||
||T1||/||T2|| : 3.8576
|
||
|
||
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 | 32 | | 0.682535 |
|
||
| 3 2 | 1 1 | 17 | | 0.682535 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 3 1 | 2 2 1 2 | 33 29 | 15841 | 0.060509 |
|
||
| 8 1 5 1 | 2 2 1 2 | 48 29 | 15856 | 0.055586 |
|
||
| 7 1 6 1 | 9 27 1 2 | 63 54 | 17971 | 0.055586 |
|
||
| 6 1 7 1 | 9 27 1 2 | 78 54 | 17986 | 0.060509 |
|
||
| 7 1 2 5 | 8 8 1 1 | 24 94 | 46676 | -0.064200 |
|
||
| 6 1 3 5 | 8 8 1 1 | 39 94 | 46691 | -0.051145 |
|
||
| 3 2 6 6 | 15 6 1 1 | 69 119 | 48821 | -0.051145 |
|
||
| 2 2 7 6 | 15 6 1 1 | 84 119 | 48836 | -0.064200 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9791
|
||
|
||
Printed all single excitations greater than 0.193601
|
||
|
||
Printed all double excitations greater than 0.050187
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 101788
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 70
|
||
Start vector guessed from diagonal
|
||
... selected element no. 55
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6495027532 17.6738689638
|
||
2 0.6643587069 18.0781200271
|
||
3 1.3012146346 35.4078513608
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -197.053776906940612
|
||
@@ 4 2 -197.038920953262220
|
||
@@ 4 3 -196.402065025612615
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6739 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0992 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2529 % / 0.6478 %
|
||
|
||
||T1||/||T2|| : 10.4888
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 70 | | 0.701013 |
|
||
| 7 6 | 1 1 | 55 | | 0.701013 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | -0.024216 |
|
||
| 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | -0.021884 |
|
||
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | -0.024216 |
|
||
| 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | -0.021884 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9925
|
||
|
||
|
||
Printed all single excitations greater than 0.199097
|
||
|
||
|
||
Printed all double excitations greater than 0.018982
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.0781 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0003 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2629 % / 0.7368 %
|
||
|
||
||T1||/||T2|| : 9.9512
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 70 | | 0.701598 |
|
||
| 7 6 | 1 1 | 55 | | -0.701598 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.028156 |
|
||
| 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | 0.023453 |
|
||
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | -0.028156 |
|
||
| 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | -0.023453 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9936
|
||
|
||
|
||
Printed all single excitations greater than 0.198998
|
||
|
||
|
||
Printed all double excitations greater than 0.019997
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.4079 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0359 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5390 % / 1.4251 %
|
||
|
||
||T1||/||T2|| : 7.0651
|
||
|
||
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 | 32 | | 0.696532 |
|
||
| 3 2 | 1 1 | 17 | | 0.696532 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 3 1 | 2 2 1 2 | 33 29 | (-) 15841 | -0.030749 |
|
||
| 8 1 5 1 | 2 2 1 2 | 48 29 | (-) 15856 | -0.028239 |
|
||
| 7 1 6 1 | 9 27 1 2 | 63 54 | (-) 17971 | -0.028239 |
|
||
| 6 1 7 1 | 9 27 1 2 | 78 54 | (-) 17986 | -0.030749 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9868
|
||
|
||
|
||
Printed all single excitations greater than 0.198026
|
||
|
||
|
||
Printed all double excitations greater than 0.028029
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54417
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.129
|
||
Start vector guessed from diagonal
|
||
... selected element no.114
|
||
Start vector guessed from diagonal
|
||
... selected element no. 29
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4109939225 11.1837135330
|
||
2 0.4307667391 11.7217592437
|
||
3 1.0839394666 29.4954932860
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -197.292285737684068
|
||
@@ 5 2 -197.272512921036594
|
||
@@ 5 3 -196.619340193579404
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1837 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8954 %
|
||
|
||
Double Excitation Contribution : 3.1046 %
|
||
|
||
||T1||/||T2|| : 5.5866
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 114 | | 0.694559 |
|
||
| 3 7 | 1 1 | 129 | | -0.694559 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | 0.043214 |
|
||
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | 0.063081 |
|
||
| 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | -0.043214 |
|
||
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | -0.063081 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9882
|
||
|
||
Printed all single excitations greater than 0.196871
|
||
|
||
Printed all double excitations greater than 0.035240
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7218 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5822 %
|
||
|
||
Double Excitation Contribution : 3.4178 %
|
||
|
||
||T1||/||T2|| : 5.3159
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 114 | | 0.693884 |
|
||
| 3 7 | 1 1 | 129 | | 0.693884 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | 0.051356 |
|
||
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | 0.064292 |
|
||
| 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | 0.051356 |
|
||
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.064292 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9882
|
||
|
||
Printed all single excitations greater than 0.196553
|
||
|
||
Printed all double excitations greater than 0.036974
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.4955 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4717 %
|
||
|
||
Double Excitation Contribution : 4.5283 %
|
||
|
||
||T1||/||T2|| : 4.5917
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 29 | | 0.956010 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.049816 |
|
||
| 7 1 3 1 | 14 2 1 2 | 85 29 | 4089 | 0.081183 |
|
||
| 1 1 5 1 | 14 2 1 2 | 100 29 | 4104 | 0.081183 |
|
||
| 3 1 7 1 | 15 1 1 2 | 143 28 | 4004 | -0.056890 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9658
|
||
|
||
Printed all single excitations greater than 0.195419
|
||
|
||
Printed all double excitations greater than 0.042559
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108691
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.129
|
||
Start vector guessed from diagonal
|
||
... selected element no.114
|
||
Start vector guessed from diagonal
|
||
... selected element no. 29
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3839255490 10.4471456221
|
||
2 0.4022202183 10.9449688969
|
||
3 1.0569729269 28.7616964132
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -197.319354111169332
|
||
@@ 5 2 -197.301059441889436
|
||
@@ 5 3 -196.646306733287531
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.4471 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0626 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3209 % / 0.6165 %
|
||
|
||
||T1||/||T2|| : 10.2802
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 114 | | 0.699477 |
|
||
| 3 7 | 1 1 | 129 | | 0.699477 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 15 2 1 1 | 15 114 | (+) 16174 | 0.021652 |
|
||
| 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | -0.021190 |
|
||
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | -0.024869 |
|
||
| 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | -0.021190 |
|
||
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | -0.024869 |
|
||
| 2 7 7 6 | 1 1 1 1 | 70 55 | (+) 51824 | -0.021652 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9908
|
||
|
||
|
||
Printed all single excitations greater than 0.199060
|
||
|
||
|
||
Printed all double excitations greater than 0.019363
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9450 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9836 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3062 % / 0.7101 %
|
||
|
||
||T1||/||T2|| : 9.8686
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 114 | | -0.701353 |
|
||
| 3 7 | 1 1 | 129 | | 0.701353 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | 0.025213 |
|
||
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | 0.025351 |
|
||
| 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | -0.025213 |
|
||
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | -0.025351 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9932
|
||
|
||
|
||
Printed all single excitations greater than 0.198981
|
||
|
||
|
||
Printed all double excitations greater than 0.020163
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.7617 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5845 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4910 % / 0.9244 %
|
||
|
||
||T1||/||T2|| : 8.3456
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 87 | | -0.281974 |
|
||
| 5 1 | 1 2 | 29 | | 0.935219 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 1 | 14 2 1 2 | 85 29 | (+) 4089 | 0.032300 |
|
||
| 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | -0.038447 |
|
||
| 1 1 5 1 | 14 2 1 2 | 100 29 | (+) 4104 | 0.032300 |
|
||
| 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | -0.038447 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9794
|
||
|
||
|
||
Printed all single excitations greater than 0.198579
|
||
|
||
|
||
Printed all double excitations greater than 0.023795
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 52664
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 82
|
||
Start vector guessed from diagonal
|
||
... selected element no. 83
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3839486399 10.4477739561
|
||
2 0.5274362866 14.3522714396
|
||
3 1.0915984632 29.7039051854
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -197.319331020318202
|
||
@@ 6 2 -197.175843373626833
|
||
@@ 6 3 -196.611681196968988
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.4478 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9589 %
|
||
|
||
Double Excitation Contribution : 3.0411 %
|
||
|
||
||T1||/||T2|| : 5.6465
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 82 | | 0.963300 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | 0.076546 |
|
||
| 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | 0.062594 |
|
||
| 5 5 2 5 | 16 16 1 1 | 46 100 | 28118 | -0.037969 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9691
|
||
|
||
Printed all single excitations greater than 0.196935
|
||
|
||
Printed all double excitations greater than 0.034878
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3523 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5404 %
|
||
|
||
Double Excitation Contribution : 3.4596 %
|
||
|
||
||T1||/||T2|| : 5.2825
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 83 | | 0.960802 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | 0.084622 |
|
||
| 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | 0.072001 |
|
||
| 2 5 5 5 | 6 17 1 1 | 72 101 | 28260 | -0.038978 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9680
|
||
|
||
Printed all single excitations greater than 0.196510
|
||
|
||
Printed all double excitations greater than 0.037200
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.7039 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8810 %
|
||
|
||
Double Excitation Contribution : 2.1190 %
|
||
|
||
||T1||/||T2|| : 6.7965
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 3 1 | 84 | | -0.698979 |
|
||
| 4 7 | 1 1 | 109 | | 0.698974 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 5 5 | 1 19 1 1 | 67 103 | 28487 | -0.030088 |
|
||
| 5 7 2 7 | 6 7 1 1 | 36 134 | 32052 | 0.030090 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9894
|
||
|
||
Printed all single excitations greater than 0.197870
|
||
|
||
Printed all double excitations greater than 0.029113
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 105212
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 82
|
||
Start vector guessed from diagonal
|
||
... selected element no. 83
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3678784400 10.0104815743
|
||
2 0.5246341769 14.2760221580
|
||
3 1.0720592703 29.1722166989
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -197.335401220145059
|
||
@@ 6 2 -197.178645483252922
|
||
@@ 6 3 -196.631220389918070
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0105 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0177 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3096 % / 0.6727 %
|
||
|
||
||T1||/||T2|| : 10.0400
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 82 | | 0.976682 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | -0.033947 |
|
||
| 6 5 1 5 | 15 17 2 1 | 30 101 | (+) 28218 | 0.026764 |
|
||
| 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | -0.031283 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9781
|
||
|
||
|
||
Printed all single excitations greater than 0.199015
|
||
|
||
|
||
Printed all double excitations greater than 0.019822
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2760 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8307 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3653 % / 0.8041 %
|
||
|
||
||T1||/||T2|| : 9.1934
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 83 | | 0.976286 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | -0.039901 |
|
||
| 5 5 2 5 | 26 18 1 1 | 56 102 | (+) 28360 | 0.032482 |
|
||
| 5 5 2 5 | 26 18 1 1 | 56 102 | (-) 28360 | -0.036388 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9783
|
||
|
||
|
||
Printed all single excitations greater than 0.198827
|
||
|
||
|
||
Printed all double excitations greater than 0.021627
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.1722 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3416 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2056 % / 0.4527 %
|
||
|
||
||T1||/||T2|| : 12.2838
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 3 1 | 84 | | -0.700797 |
|
||
| 4 7 | 1 1 | 109 | | -0.700797 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 4 3 1 1 | 4 3 | (-) 290 | 0.004111 |
|
||
| 5 2 1 1 | 13 5 2 1 | 41 5 | (-) 613 | 0.003773 |
|
||
| 5 2 1 1 | 27 12 1 2 | 27 27 | (-) 3745 | -0.005820 |
|
||
| 5 2 1 1 | 24 12 2 2 | 52 27 | (-) 3770 | -0.005820 |
|
||
| 6 2 2 1 | 12 4 1 1 | 68 4 | (-) 497 | 0.003979 |
|
||
| 6 2 2 1 | 10 5 1 1 | 66 5 | (-) 638 | 0.003773 |
|
||
| 1 2 5 1 | 7 4 1 1 | 93 4 | (-) 522 | 0.003979 |
|
||
| 1 2 5 1 | 22 9 1 2 | 108 24 | (-) 3397 | 0.003292 |
|
||
| 2 2 6 1 | 9 2 1 1 | 122 2 | (-) 265 | 0.004111 |
|
||
| 3 2 7 1 | 5 9 1 2 | 133 24 | (-) 3422 | 0.003292 |
|
||
| 6 1 2 2 | 11 17 1 1 | 67 47 | (-) 6645 | -0.004305 |
|
||
| 1 1 5 2 | 8 16 1 1 | 94 46 | (-) 6529 | -0.007410 |
|
||
| 1 1 5 2 | 6 17 1 1 | 92 47 | (-) 6670 | -0.003419 |
|
||
| 2 1 6 2 | 6 16 1 1 | 119 46 | (-) 6554 | -0.005902 |
|
||
| 1 4 5 3 | 5 2 1 1 | 91 59 | (-) 8385 | -0.003386 |
|
||
| 2 4 6 3 | 5 1 1 1 | 118 58 | (+) 8269 | -0.005100 |
|
||
| 2 4 6 3 | 5 1 1 1 | 118 58 | (-) 8269 | -0.005870 |
|
||
| 2 4 6 3 | 3 2 1 1 | 116 59 | (-) 8410 | -0.004272 |
|
||
| 3 4 7 3 | 15 1 1 1 | 143 58 | (-) 8294 | -0.007378 |
|
||
| 5 6 1 5 | 24 6 1 1 | 24 71 | (-) 10034 | 0.005681 |
|
||
| 5 6 1 5 | 21 8 1 1 | 21 73 | (-) 10317 | 0.004280 |
|
||
| 5 6 1 5 | 6 9 2 1 | 34 74 | (-) 10473 | 0.003621 |
|
||
| 6 6 2 5 | 3 9 1 1 | 59 74 | (-) 10498 | 0.003621 |
|
||
| 7 6 3 5 | 1 7 1 1 | 72 72 | (-) 10225 | -0.003683 |
|
||
| 7 6 3 5 | 15 7 1 1 | 86 72 | (+) 10239 | -0.005585 |
|
||
| 1 6 5 5 | 27 7 1 1 | 113 72 | (-) 10266 | 0.005210 |
|
||
| 3 6 7 5 | 14 5 1 1 | 142 70 | (-) 10009 | 0.005681 |
|
||
| 3 6 7 5 | 9 7 1 1 | 137 72 | (+) 10290 | -0.004713 |
|
||
| 3 6 7 5 | 10 7 1 1 | 138 72 | (-) 10291 | -0.004313 |
|
||
| 3 6 7 5 | 11 7 1 1 | 139 72 | (-) 10292 | -0.004096 |
|
||
| 3 6 7 5 | 12 7 1 1 | 140 72 | (+) 10293 | 0.004743 |
|
||
| 5 5 1 6 | 9 14 1 1 | 9 94 | (-) 13308 | 0.003679 |
|
||
| 5 5 1 6 | 6 14 2 1 | 34 94 | (+) 13333 | -0.004276 |
|
||
| 5 5 1 6 | 6 14 2 1 | 34 94 | (-) 13333 | -0.004306 |
|
||
| 5 5 1 6 | 19 15 2 1 | 47 95 | (-) 13489 | 0.003850 |
|
||
| 5 5 1 6 | 20 16 1 1 | 20 96 | (-) 13605 | -0.004297 |
|
||
| 5 5 1 6 | 17 16 2 1 | 45 96 | (-) 13630 | -0.003514 |
|
||
| 5 5 1 6 | 9 25 1 1 | 9 105 | (+) 14881 | 0.004035 |
|
||
| 5 5 1 6 | 7 26 1 1 | 7 106 | (-) 15022 | 0.004643 |
|
||
| 5 5 1 6 | 5 26 2 1 | 33 106 | (-) 15048 | 0.004262 |
|
||
| 5 5 1 6 | 3 27 2 1 | 31 107 | (-) 15189 | -0.004281 |
|
||
| 5 5 1 6 | 16 28 2 1 | 44 108 | (+) 15345 | -0.003294 |
|
||
| 5 5 1 6 | 16 28 2 1 | 44 108 | (-) 15345 | -0.003527 |
|
||
| 6 5 2 6 | 1 25 1 1 | 57 105 | (-) 14929 | 0.003351 |
|
||
| 6 5 2 6 | 2 25 1 1 | 58 105 | (-) 14930 | -0.004264 |
|
||
| 6 5 2 6 | 2 26 1 1 | 58 106 | (-) 15073 | -0.003634 |
|
||
| 6 5 2 6 | 15 27 1 1 | 71 107 | (-) 15229 | -0.003850 |
|
||
| 6 5 2 6 | 13 28 1 1 | 69 108 | (-) 15370 | -0.004310 |
|
||
| 7 5 3 6 | 3 14 1 1 | 74 94 | (+) 13373 | 0.003284 |
|
||
| 1 5 5 6 | 15 13 1 1 | 101 93 | (+) 13257 | 0.005231 |
|
||
| 1 5 5 6 | 15 13 1 1 | 101 93 | (-) 13257 | 0.004590 |
|
||
| 1 5 5 6 | 13 14 1 1 | 99 94 | (-) 13398 | 0.003720 |
|
||
| 1 5 5 6 | 12 26 1 1 | 98 106 | (+) 15113 | 0.007581 |
|
||
| 1 5 5 6 | 12 26 1 1 | 98 106 | (-) 15113 | 0.003698 |
|
||
| 2 5 6 6 | 13 13 1 1 | 126 93 | (-) 13282 | 0.004045 |
|
||
| 2 5 6 6 | 12 14 1 1 | 125 94 | (-) 13424 | 0.004238 |
|
||
| 2 5 6 6 | 10 15 1 1 | 123 95 | (+) 13565 | -0.004662 |
|
||
| 2 5 6 6 | 12 25 1 1 | 125 105 | (+) 14997 | 0.003871 |
|
||
| 2 5 6 6 | 12 25 1 1 | 125 105 | (-) 14997 | 0.004098 |
|
||
| 1 1 6 1 | 21 15 1 2 | 102 42 | (+) 21446 | 0.006187 |
|
||
| 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | -0.004183 |
|
||
| 6 5 1 5 | 9 19 1 1 | 9 103 | (-) 28429 | -0.007714 |
|
||
| 6 5 1 5 | 11 19 1 1 | 11 103 | (-) 28431 | -0.007271 |
|
||
| 6 5 1 5 | 9 19 2 1 | 24 103 | (-) 28444 | -0.006312 |
|
||
| 6 5 1 5 | 11 19 2 1 | 26 103 | (-) 28446 | -0.006716 |
|
||
| 5 5 2 5 | 9 19 1 1 | 39 103 | (-) 28459 | 0.004856 |
|
||
| 5 5 2 5 | 10 19 1 1 | 40 103 | (-) 28460 | -0.004781 |
|
||
| 5 5 2 5 | 13 19 1 1 | 43 103 | (-) 28463 | 0.003668 |
|
||
| 5 5 2 5 | 6 21 1 1 | 36 105 | (+) 28688 | -0.003427 |
|
||
| 2 5 5 5 | 1 19 1 1 | 67 103 | (-) 28487 | 0.015162 |
|
||
| 2 5 5 5 | 2 19 1 1 | 68 103 | (-) 28488 | 0.005361 |
|
||
| 2 5 5 5 | 3 19 1 1 | 69 103 | (-) 28489 | -0.003817 |
|
||
| 1 5 6 5 | 17 18 1 1 | 98 102 | (+) 28402 | 0.006071 |
|
||
| 1 5 6 5 | 17 18 1 1 | 98 102 | (-) 28402 | -0.008978 |
|
||
| 1 5 6 5 | 21 18 1 1 | 102 102 | (-) 28406 | -0.005105 |
|
||
| 1 5 6 5 | 1 19 1 1 | 82 103 | (+) 28502 | -0.010214 |
|
||
| 1 5 6 5 | 1 19 1 1 | 82 103 | (-) 28502 | 0.011854 |
|
||
| 1 5 6 5 | 2 19 1 1 | 83 103 | (+) 28503 | -0.004383 |
|
||
| 1 5 6 5 | 2 19 1 1 | 83 103 | (-) 28503 | 0.004806 |
|
||
| 1 5 6 5 | 3 19 1 1 | 84 103 | (+) 28504 | 0.004084 |
|
||
| 1 5 6 5 | 3 19 1 1 | 84 103 | (-) 28504 | -0.004491 |
|
||
| 6 7 1 7 | 6 7 2 1 | 21 134 | (-) 32037 | 0.011930 |
|
||
| 6 7 1 7 | 7 7 2 1 | 22 134 | (-) 32038 | 0.004821 |
|
||
| 6 7 1 7 | 8 7 2 1 | 23 134 | (-) 32039 | -0.004520 |
|
||
| 5 7 2 7 | 22 6 1 1 | 52 133 | (+) 31952 | 0.006071 |
|
||
| 5 7 2 7 | 22 6 1 1 | 52 133 | (-) 31952 | -0.008978 |
|
||
| 5 7 2 7 | 24 6 1 1 | 54 133 | (-) 31954 | -0.004460 |
|
||
| 5 7 2 7 | 26 6 1 1 | 56 133 | (+) 31956 | 0.003427 |
|
||
| 5 7 2 7 | 26 6 1 1 | 56 133 | (-) 31956 | -0.005105 |
|
||
| 5 7 2 7 | 6 7 1 1 | 36 134 | (-) 32052 | 0.015086 |
|
||
| 5 7 2 7 | 7 7 1 1 | 37 134 | (-) 32053 | 0.005345 |
|
||
| 5 7 2 7 | 8 7 1 1 | 38 134 | (-) 32054 | -0.003788 |
|
||
| 2 7 5 7 | 13 6 1 1 | 79 133 | (+) 31979 | 0.003989 |
|
||
| 2 7 5 7 | 13 6 1 1 | 79 133 | (-) 31979 | -0.006709 |
|
||
| 2 7 5 7 | 15 6 1 1 | 81 133 | (-) 31981 | -0.006787 |
|
||
| 1 7 6 7 | 13 6 1 1 | 94 133 | (-) 31994 | -0.007317 |
|
||
| 1 7 6 7 | 14 6 1 1 | 95 133 | (+) 31995 | -0.005251 |
|
||
| 1 7 6 7 | 15 6 1 1 | 96 133 | (+) 31996 | -0.003268 |
|
||
| 1 7 6 7 | 15 6 1 1 | 96 133 | (-) 31996 | -0.007200 |
|
||
| 4 7 7 7 | 1 6 1 1 | 109 133 | (-) 32009 | 0.004856 |
|
||
| 4 7 7 7 | 2 6 1 1 | 110 133 | (-) 32010 | -0.004781 |
|
||
| 4 7 7 7 | 5 6 1 1 | 113 133 | (-) 32013 | 0.003668 |
|
||
| 5 3 3 2 | 19 15 1 1 | 57 31 | (+) 36597 | 0.006187 |
|
||
| 7 7 1 6 | 15 6 2 1 | 30 60 | (+) 39934 | 0.010214 |
|
||
| 8 7 2 6 | 1 6 1 1 | 31 60 | (+) 39935 | 0.004383 |
|
||
| 8 7 2 6 | 2 6 1 1 | 32 60 | (+) 39936 | -0.004084 |
|
||
| 1 7 7 6 | 19 5 1 1 | 108 59 | (+) 39896 | -0.003484 |
|
||
| 1 7 7 6 | 20 5 1 1 | 109 59 | (+) 39897 | -0.003851 |
|
||
| 1 7 7 6 | 21 5 1 1 | 110 59 | (+) 39898 | -0.007596 |
|
||
| 1 7 7 6 | 23 5 1 1 | 112 59 | (+) 39900 | 0.003295 |
|
||
| 1 7 7 6 | 24 12 1 1 | 113 66 | (-) 40713 | 0.004460 |
|
||
| 8 1 1 3 | 7 6 2 1 | 15 44 | (+) 46431 | 0.005100 |
|
||
| 8 1 1 3 | 1 27 1 1 | 1 65 | (+) 48181 | 0.005976 |
|
||
| 8 1 1 3 | 1 27 1 1 | 1 65 | (-) 48181 | -0.005210 |
|
||
| 6 1 3 3 | 10 27 1 1 | 41 65 | (-) 48221 | 0.004096 |
|
||
| 4 1 5 3 | 4 27 1 1 | 50 65 | (+) 48230 | -0.004713 |
|
||
| 4 1 5 3 | 5 27 1 1 | 51 65 | (-) 48231 | -0.004313 |
|
||
| 4 1 5 3 | 6 27 1 1 | 52 65 | (-) 48232 | 0.004280 |
|
||
| 4 1 5 3 | 7 27 1 1 | 53 65 | (+) 48233 | 0.004743 |
|
||
| 3 1 6 3 | 7 26 1 1 | 61 64 | (-) 48157 | -0.003683 |
|
||
| 2 1 7 3 | 14 26 1 1 | 83 64 | (+) 48179 | -0.005585 |
|
||
| 8 7 1 5 | 5 11 1 1 | 5 76 | (+) 49109 | -0.003438 |
|
||
| 8 7 1 5 | 4 13 1 1 | 4 78 | (+) 49276 | -0.004276 |
|
||
| 8 7 1 5 | 7 15 1 1 | 7 80 | (-) 49447 | -0.003850 |
|
||
| 6 7 3 5 | 4 14 1 1 | 35 79 | (+) 49391 | 0.003302 |
|
||
| 4 7 5 5 | 7 11 1 1 | 53 76 | (-) 49157 | -0.003542 |
|
||
| 4 7 5 5 | 8 11 1 1 | 54 76 | (+) 49158 | -0.004292 |
|
||
| 4 7 5 5 | 8 11 1 1 | 54 76 | (-) 49158 | 0.004490 |
|
||
| 3 7 6 5 | 14 15 1 1 | 68 80 | (+) 49508 | 0.004662 |
|
||
| 3 5 6 7 | 13 12 1 1 | 67 100 | (-) 51187 | -0.003850 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9930
|
||
|
||
|
||
Printed all single excitations greater than 0.199341
|
||
|
||
|
||
Printed all double excitations greater than 0.003246
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 52664
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 90
|
||
Start vector guessed from diagonal
|
||
... selected element no. 91
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3839487356 10.4477765605
|
||
2 0.5274364891 14.3522769525
|
||
3 1.0915983428 29.7039019080
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -197.319330924610341
|
||
@@ 7 2 -197.175843171033250
|
||
@@ 7 3 -196.611681317412263
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.4478 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9589 %
|
||
|
||
Double Excitation Contribution : 3.0411 %
|
||
|
||
||T1||/||T2|| : 5.6465
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 90 | | 0.963300 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 5 | 7 26 2 1 | 22 110 | 38998 | -0.037969 |
|
||
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | 0.076545 |
|
||
| 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | 0.062594 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9691
|
||
|
||
Printed all single excitations greater than 0.196935
|
||
|
||
Printed all double excitations greater than 0.034878
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3523 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5404 %
|
||
|
||
Double Excitation Contribution : 3.4596 %
|
||
|
||
||T1||/||T2|| : 5.2825
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 91 | | 0.960802 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | 0.071999 |
|
||
| 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | 0.084620 |
|
||
| 5 5 3 5 | 10 27 1 1 | 48 111 | 39140 | -0.038981 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9680
|
||
|
||
Printed all single excitations greater than 0.196510
|
||
|
||
Printed all double excitations greater than 0.037200
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.7039 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8811 %
|
||
|
||
Double Excitation Contribution : 2.1189 %
|
||
|
||
||T1||/||T2|| : 6.7967
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 3 1 | 92 | | -0.698977 |
|
||
| 4 6 | 1 1 | 82 | | -0.698976 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 5 | 15 17 1 1 | 15 101 | 37947 | -0.030087 |
|
||
| 5 6 3 6 | 20 1 1 1 | 58 113 | 39382 | -0.030089 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9894
|
||
|
||
Printed all single excitations greater than 0.197870
|
||
|
||
Printed all double excitations greater than 0.029113
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 105212
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 90
|
||
Start vector guessed from diagonal
|
||
... selected element no. 91
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3678782251 10.0104757245
|
||
2 0.5246338758 14.2760139633
|
||
3 1.0720595662 29.1722247526
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -197.335401435122407
|
||
@@ 7 2 -197.178645784402022
|
||
@@ 7 3 -196.631220093949509
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0105 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0177 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3096 % / 0.6727 %
|
||
|
||
||T1||/||T2|| : 10.0400
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 90 | | 0.976682 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 1 6 | 15 6 2 1 | 30 60 | (+) 23462 | -0.026764 |
|
||
| 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | -0.033947 |
|
||
| 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | -0.031283 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9781
|
||
|
||
|
||
Printed all single excitations greater than 0.199015
|
||
|
||
|
||
Printed all double excitations greater than 0.019822
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2760 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8307 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3653 % / 0.8041 %
|
||
|
||
||T1||/||T2|| : 9.1934
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 91 | | 0.976285 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 7 7 6 | 6 6 1 1 | 114 60 | (+) 23546 | -0.032483 |
|
||
| 7 5 1 5 | 2 28 2 1 | 17 112 | (-) 39225 | -0.036389 |
|
||
| 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | -0.039902 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9783
|
||
|
||
|
||
Printed all single excitations greater than 0.198827
|
||
|
||
|
||
Printed all double excitations greater than 0.021627
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.1722 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3416 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2056 % / 0.4527 %
|
||
|
||
||T1||/||T2|| : 12.2837
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 3 1 | 92 | | 0.700824 |
|
||
| 4 6 | 1 1 | 82 | | -0.700769 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 11 5 2 1 | 39 5 | (-) 611 | 0.003773 |
|
||
| 5 3 1 1 | 21 5 2 1 | 49 5 | (-) 621 | -0.003773 |
|
||
| 5 3 1 1 | 25 12 1 2 | 25 27 | (-) 3743 | -0.005820 |
|
||
| 5 3 1 1 | 7 12 2 2 | 35 27 | (-) 3753 | 0.005820 |
|
||
| 6 3 2 1 | 10 4 1 1 | 66 4 | (-) 495 | 0.003979 |
|
||
| 7 3 3 1 | 5 4 1 1 | 76 4 | (-) 505 | -0.003979 |
|
||
| 1 3 5 1 | 20 9 1 2 | 106 24 | (-) 3395 | 0.003292 |
|
||
| 2 3 6 1 | 7 2 1 1 | 120 2 | (-) 263 | 0.004110 |
|
||
| 2 3 6 1 | 3 9 1 2 | 116 24 | (-) 3405 | -0.003293 |
|
||
| 3 3 7 1 | 2 2 1 1 | 130 2 | (-) 273 | -0.004111 |
|
||
| 6 1 2 3 | 9 9 1 1 | 65 47 | (-) 6643 | -0.004272 |
|
||
| 7 1 3 3 | 4 9 1 1 | 75 47 | (-) 6653 | 0.003386 |
|
||
| 1 1 5 3 | 6 8 1 1 | 92 46 | (-) 6527 | -0.007378 |
|
||
| 1 1 5 3 | 16 8 1 1 | 102 46 | (-) 6537 | 0.005870 |
|
||
| 1 1 5 3 | 3 21 1 1 | 89 59 | (-) 8383 | -0.003419 |
|
||
| 1 1 5 3 | 13 21 1 1 | 99 59 | (-) 8393 | 0.004305 |
|
||
| 2 1 6 3 | 3 20 1 1 | 116 58 | (+) 8267 | -0.005100 |
|
||
| 2 1 6 3 | 3 20 1 1 | 116 58 | (-) 8267 | -0.005902 |
|
||
| 2 1 6 3 | 13 20 1 1 | 126 58 | (-) 8277 | 0.007410 |
|
||
| 5 7 1 5 | 7 6 1 1 | 7 71 | (-) 10017 | -0.005681 |
|
||
| 5 7 1 5 | 2 8 1 1 | 2 73 | (+) 10298 | 0.004713 |
|
||
| 5 7 1 5 | 3 8 1 1 | 3 73 | (-) 10299 | 0.004313 |
|
||
| 5 7 1 5 | 4 8 1 1 | 4 73 | (-) 10300 | -0.004097 |
|
||
| 5 7 1 5 | 5 8 1 1 | 5 73 | (+) 10301 | -0.004744 |
|
||
| 5 7 1 5 | 4 9 2 1 | 32 74 | (-) 10471 | 0.003621 |
|
||
| 5 7 1 5 | 14 9 2 1 | 42 74 | (-) 10481 | -0.003622 |
|
||
| 7 7 3 5 | 1 7 1 1 | 72 72 | (-) 10225 | 0.003683 |
|
||
| 7 7 3 5 | 15 7 1 1 | 86 72 | (-) 10239 | -0.005210 |
|
||
| 1 7 5 5 | 8 7 1 1 | 94 72 | (+) 10247 | 0.005585 |
|
||
| 3 7 7 5 | 12 5 1 1 | 140 70 | (-) 10007 | 0.005681 |
|
||
| 3 7 7 5 | 8 7 1 1 | 136 72 | (-) 10289 | -0.004280 |
|
||
| 5 5 1 7 | 13 5 2 1 | 41 93 | (-) 13197 | 0.003357 |
|
||
| 5 5 1 7 | 14 5 2 1 | 42 93 | (+) 13198 | 0.004294 |
|
||
| 5 5 1 7 | 14 5 2 1 | 42 93 | (-) 13198 | -0.004264 |
|
||
| 5 5 1 7 | 6 6 1 1 | 6 94 | (-) 13305 | -0.003634 |
|
||
| 5 5 1 7 | 17 6 1 1 | 17 94 | (+) 13316 | -0.004276 |
|
||
| 5 5 1 7 | 17 6 1 1 | 17 94 | (-) 13316 | -0.004262 |
|
||
| 5 5 1 7 | 27 7 2 1 | 55 95 | (-) 13497 | 0.003850 |
|
||
| 5 5 1 7 | 18 8 1 1 | 18 96 | (-) 13603 | -0.004310 |
|
||
| 5 5 1 7 | 28 8 1 1 | 28 96 | (+) 13613 | 0.003295 |
|
||
| 5 5 1 7 | 28 8 1 1 | 28 96 | (-) 13613 | 0.003527 |
|
||
| 5 5 1 7 | 2 18 2 1 | 30 106 | (-) 15045 | -0.004306 |
|
||
| 5 5 1 7 | 13 18 2 1 | 41 106 | (-) 15056 | -0.003679 |
|
||
| 5 5 1 7 | 14 19 1 1 | 14 107 | (-) 15172 | -0.004238 |
|
||
| 5 5 1 7 | 14 20 2 1 | 42 108 | (-) 15343 | -0.003514 |
|
||
| 5 5 1 7 | 24 20 2 1 | 52 108 | (-) 15353 | 0.004297 |
|
||
| 7 5 3 7 | 11 6 1 1 | 82 94 | (+) 13381 | -0.007581 |
|
||
| 7 5 3 7 | 11 6 1 1 | 82 94 | (-) 13381 | -0.003698 |
|
||
| 7 5 3 7 | 8 19 1 1 | 79 107 | (-) 15237 | -0.003850 |
|
||
| 1 5 5 7 | 13 5 1 1 | 99 93 | (-) 13255 | 0.004642 |
|
||
| 1 5 5 7 | 23 5 1 1 | 109 93 | (+) 13265 | -0.003871 |
|
||
| 1 5 5 7 | 23 5 1 1 | 109 93 | (-) 13265 | -0.004098 |
|
||
| 1 5 5 7 | 20 7 1 1 | 106 95 | (+) 13548 | 0.004662 |
|
||
| 1 5 5 7 | 10 18 1 1 | 96 106 | (-) 15111 | 0.003719 |
|
||
| 1 5 5 7 | 20 18 1 1 | 106 106 | (+) 15121 | -0.003284 |
|
||
| 2 5 6 7 | 9 6 1 1 | 122 94 | (-) 13421 | -0.004281 |
|
||
| 2 5 6 7 | 10 17 1 1 | 123 105 | (-) 14995 | 0.004045 |
|
||
| 3 5 7 7 | 8 4 1 1 | 136 92 | (+) 13149 | -0.004035 |
|
||
| 3 5 7 7 | 4 6 1 1 | 132 94 | (+) 13431 | -0.003302 |
|
||
| 3 5 7 7 | 5 17 1 1 | 133 105 | (+) 15005 | -0.005231 |
|
||
| 3 5 7 7 | 5 17 1 1 | 133 105 | (-) 15005 | -0.004590 |
|
||
| 2 3 5 2 | 15 9 1 1 | 81 25 | (+) 19453 | 0.006187 |
|
||
| 6 7 1 6 | 6 7 2 1 | 21 61 | (-) 23569 | -0.004459 |
|
||
| 1 7 6 6 | 1 7 1 1 | 82 61 | (+) 23630 | -0.010215 |
|
||
| 1 7 6 6 | 2 7 1 1 | 83 61 | (+) 23631 | -0.004383 |
|
||
| 1 7 6 6 | 3 7 1 1 | 84 61 | (+) 23632 | 0.004084 |
|
||
| 5 6 2 7 | 11 10 1 1 | 41 79 | (+) 25677 | -0.003483 |
|
||
| 5 6 2 7 | 12 10 1 1 | 42 79 | (+) 25678 | -0.003851 |
|
||
| 5 6 2 7 | 13 10 1 1 | 43 79 | (+) 25679 | -0.007596 |
|
||
| 5 6 2 7 | 15 10 1 1 | 45 79 | (+) 25681 | 0.003295 |
|
||
| 3 1 5 1 | 12 25 1 2 | 78 52 | (+) 32326 | -0.006187 |
|
||
| 7 5 1 5 | 15 17 1 1 | 15 101 | (-) 37947 | 0.015086 |
|
||
| 7 5 1 5 | 1 17 2 1 | 16 101 | (-) 37948 | 0.005345 |
|
||
| 7 5 1 5 | 2 17 2 1 | 17 101 | (-) 37949 | -0.003788 |
|
||
| 7 5 1 5 | 15 17 2 1 | 30 101 | (+) 37962 | -0.010214 |
|
||
| 7 5 1 5 | 15 17 2 1 | 30 101 | (-) 37962 | 0.011929 |
|
||
| 8 5 2 5 | 1 17 1 1 | 31 101 | (+) 37963 | -0.004383 |
|
||
| 8 5 2 5 | 1 17 1 1 | 31 101 | (-) 37963 | 0.004820 |
|
||
| 8 5 2 5 | 2 17 1 1 | 32 101 | (+) 37964 | 0.004084 |
|
||
| 8 5 2 5 | 2 17 1 1 | 32 101 | (-) 37964 | -0.004520 |
|
||
| 5 5 3 5 | 8 16 1 1 | 46 100 | (+) 37862 | 0.006071 |
|
||
| 5 5 3 5 | 8 16 1 1 | 46 100 | (-) 37862 | -0.008977 |
|
||
| 5 5 3 5 | 10 16 1 1 | 48 100 | (-) 37864 | 0.004459 |
|
||
| 5 5 3 5 | 12 16 1 1 | 50 100 | (+) 37866 | 0.003427 |
|
||
| 5 5 3 5 | 12 16 1 1 | 50 100 | (-) 37866 | -0.005105 |
|
||
| 3 5 5 5 | 7 16 1 1 | 73 100 | (-) 37889 | -0.007316 |
|
||
| 3 5 5 5 | 8 16 1 1 | 74 100 | (+) 37890 | -0.005250 |
|
||
| 3 5 5 5 | 9 16 1 1 | 75 100 | (+) 37891 | -0.003268 |
|
||
| 3 5 5 5 | 9 16 1 1 | 75 100 | (-) 37891 | -0.007200 |
|
||
| 3 5 5 5 | 8 28 1 1 | 74 112 | (+) 39282 | -0.006071 |
|
||
| 3 5 5 5 | 8 28 1 1 | 74 112 | (-) 39282 | 0.008978 |
|
||
| 3 5 5 5 | 12 28 1 1 | 78 112 | (-) 39286 | 0.005105 |
|
||
| 4 5 6 5 | 7 16 1 1 | 88 100 | (+) 37904 | 0.003989 |
|
||
| 4 5 6 5 | 7 16 1 1 | 88 100 | (-) 37904 | -0.006709 |
|
||
| 1 5 7 5 | 1 16 1 1 | 90 100 | (-) 37906 | -0.006786 |
|
||
| 1 5 7 5 | 14 16 1 1 | 103 100 | (-) 37919 | 0.004855 |
|
||
| 1 5 7 5 | 15 16 1 1 | 104 100 | (-) 37920 | -0.004781 |
|
||
| 1 5 7 5 | 18 16 1 1 | 107 100 | (-) 37923 | 0.003668 |
|
||
| 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | -0.004182 |
|
||
| 1 5 7 5 | 12 28 1 1 | 101 112 | (-) 39309 | 0.006312 |
|
||
| 1 5 7 5 | 14 28 1 1 | 103 112 | (-) 39311 | 0.006716 |
|
||
| 1 5 7 5 | 27 28 1 1 | 116 112 | (-) 39324 | 0.007714 |
|
||
| 7 6 1 6 | 2 1 1 1 | 2 113 | (-) 39326 | 0.007271 |
|
||
| 7 6 1 6 | 15 1 1 1 | 15 113 | (-) 39339 | -0.004856 |
|
||
| 7 6 1 6 | 1 1 2 1 | 16 113 | (-) 39340 | 0.004781 |
|
||
| 7 6 1 6 | 4 1 2 1 | 19 113 | (-) 39343 | -0.003668 |
|
||
| 7 6 1 6 | 12 3 1 1 | 12 115 | (+) 39568 | 0.003428 |
|
||
| 5 6 3 6 | 5 1 1 1 | 43 113 | (-) 39367 | -0.011854 |
|
||
| 5 6 3 6 | 6 1 1 1 | 44 113 | (-) 39368 | -0.004806 |
|
||
| 5 6 3 6 | 7 1 1 1 | 45 113 | (-) 39369 | 0.004492 |
|
||
| 5 6 3 6 | 20 1 1 1 | 58 113 | (-) 39382 | -0.015163 |
|
||
| 5 6 3 6 | 21 1 1 1 | 59 113 | (-) 39383 | -0.005361 |
|
||
| 5 6 3 6 | 22 1 1 1 | 60 113 | (-) 39384 | 0.003817 |
|
||
| 7 1 2 2 | 1 14 1 1 | 17 44 | (+) 46433 | -0.005100 |
|
||
| 6 4 3 3 | 11 8 1 1 | 42 65 | (+) 48222 | -0.004712 |
|
||
| 6 4 3 3 | 12 8 1 1 | 43 65 | (-) 48223 | -0.004313 |
|
||
| 6 4 3 3 | 13 8 1 1 | 44 65 | (-) 48224 | -0.004280 |
|
||
| 6 4 3 3 | 14 8 1 1 | 45 65 | (+) 48225 | 0.004743 |
|
||
| 3 4 6 3 | 7 7 1 1 | 61 64 | (-) 48157 | -0.003683 |
|
||
| 3 4 6 3 | 15 8 1 1 | 69 65 | (-) 48249 | 0.004096 |
|
||
| 2 4 7 3 | 6 7 1 1 | 75 64 | (+) 48171 | -0.005585 |
|
||
| 2 4 7 3 | 8 7 1 1 | 77 64 | (+) 48173 | -0.005976 |
|
||
| 2 4 7 3 | 8 7 1 1 | 77 64 | (-) 48173 | 0.005210 |
|
||
| 7 6 2 5 | 5 13 1 1 | 21 78 | (+) 49293 | 0.004276 |
|
||
| 6 6 3 5 | 3 15 1 1 | 34 80 | (-) 49474 | -0.003850 |
|
||
| 8 5 1 6 | 1 1 1 1 | 1 81 | (+) 49525 | 0.004662 |
|
||
| 8 5 1 6 | 2 21 2 1 | 10 101 | (-) 51214 | -0.003850 |
|
||
| 7 5 2 6 | 5 17 1 1 | 21 97 | (-) 50889 | -0.003540 |
|
||
| 7 5 2 6 | 6 17 1 1 | 22 97 | (-) 50890 | 0.004493 |
|
||
| 3 5 6 6 | 3 16 1 1 | 57 96 | (+) 50841 | 0.003438 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9930
|
||
|
||
|
||
Printed all single excitations greater than 0.199341
|
||
|
||
|
||
Printed all double excitations greater than 0.003246
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 50936
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 55
|
||
Start vector guessed from diagonal
|
||
... selected element no. 70
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4109942426 11.1837222432
|
||
2 0.4159351356 11.3181707803
|
||
3 1.5260372512 41.5255859620
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -197.292285417586925
|
||
@@ 8 2 -197.287344524610916
|
||
@@ 8 3 -196.177242408947336
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1837 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8954 %
|
||
|
||
Double Excitation Contribution : 3.1046 %
|
||
|
||
||T1||/||T2|| : 5.5866
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | 0.694555 |
|
||
| 3 6 | 1 1 | 55 | | 0.694562 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | 0.055134 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | 0.051164 |
|
||
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | 0.055133 |
|
||
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | 0.051163 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9880
|
||
|
||
Printed all single excitations greater than 0.196871
|
||
|
||
Printed all double excitations greater than 0.035240
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3182 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9853 %
|
||
|
||
Double Excitation Contribution : 3.0147 %
|
||
|
||
||T1||/||T2|| : 5.6720
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | 0.694807 |
|
||
| 3 6 | 1 1 | 55 | | -0.694804 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.055242 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | -0.048762 |
|
||
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | 0.055242 |
|
||
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | 0.048763 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9881
|
||
|
||
Printed all single excitations greater than 0.196962
|
||
|
||
Printed all double excitations greater than 0.034726
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 41.5256 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3083 %
|
||
|
||
Double Excitation Contribution : 99.6917 %
|
||
|
||
||T1||/||T2|| : 0.0556
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 2 1 | 71 | | -0.025675 |
|
||
| 2 7 | 3 1 | 72 | | -0.028838 |
|
||
| 3 6 | 2 1 | 56 | | -0.025679 |
|
||
| 3 6 | 3 1 | 57 | | -0.028835 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 8 6 6 | 8 2 1 1 | 89 82 | 21497 | 0.705986 |
|
||
| 3 5 5 6 | 15 10 1 1 | 81 90 | 35873 | 0.705989 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9999
|
||
|
||
Printed all single excitations greater than 0.011106
|
||
|
||
Printed all double excitations greater than 0.199691
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 101788
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 55
|
||
Start vector guessed from diagonal
|
||
... selected element no. 70
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4022202183 10.9449688969
|
||
2 0.4173924902 11.3578274161
|
||
3 1.5264770224 41.5375527448
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -197.301059441889464
|
||
@@ 8 2 -197.285887170017588
|
||
@@ 8 3 -196.176802637756850
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9450 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9836 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3062 % / 0.7101 %
|
||
|
||
||T1||/||T2|| : 9.8686
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | 0.701353 |
|
||
| 3 6 | 1 1 | 55 | | 0.701353 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | -0.026282 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | -0.024282 |
|
||
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | -0.026282 |
|
||
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | -0.024282 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9932
|
||
|
||
|
||
Printed all single excitations greater than 0.198981
|
||
|
||
|
||
Printed all double excitations greater than 0.020163
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3578 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9176 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3241 % / 0.7583 %
|
||
|
||
||T1||/||T2|| : 9.5598
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | 0.701741 |
|
||
| 3 6 | 1 1 | 55 | | -0.701741 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.026673 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.025917 |
|
||
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | -0.026673 |
|
||
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | -0.025917 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9938
|
||
|
||
|
||
Printed all single excitations greater than 0.198915
|
||
|
||
|
||
Printed all double excitations greater than 0.020807
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 41.5376 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0446 %
|
||
|
||
Double Excitation Contribution (+/-): 99.9551 % / 0.0003 %
|
||
|
||
||T1||/||T2|| : 0.0211
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 2 1 | 71 | | -0.012257 |
|
||
| 2 7 | 3 1 | 72 | | 0.005820 |
|
||
| 3 6 | 2 1 | 56 | | 0.012257 |
|
||
| 3 6 | 3 1 | 57 | | -0.005820 |
|
||
| 6 3 | 1 1 | 32 | | -0.005316 |
|
||
| 7 2 | 1 1 | 17 | | 0.005316 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 8 6 6 | 8 2 1 1 | 89 82 | (+) 21497 | 0.999775 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 1.0000
|
||
|
||
|
||
Printed all single excitations greater than 0.004223
|
||
|
||
|
||
Printed all double excitations greater than 0.199955
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 142
|
||
Number of t2 amplitudes : 54733
|
||
Total number of amplitudes in ccsd : 54875
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -197.7032796601783673
|
||
Iter. 1: Coupled cluster CCSD energy : -197.6982277225225459
|
||
Iter. 2: Coupled cluster CCSD energy : -197.7023353844771520
|
||
Iter. 3: Coupled cluster CCSD energy : -197.7029985792887032
|
||
Iter. 4: Coupled cluster CCSD energy : -197.7029539381822190
|
||
Iter. 5: Coupled cluster CCSD energy : -197.7029613035929856
|
||
Iter. 6: Coupled cluster CCSD energy : -197.7029605454468708
|
||
Iter. 7: Coupled cluster CCSD energy : -197.7029602650821687
|
||
Iter. 8: Coupled cluster CCSD energy : -197.7029602167177416
|
||
Iter. 9: Coupled cluster CCSD energy : -197.7029602008506117
|
||
Iter. 10: Coupled cluster CCSD energy : -197.7029601978198912
|
||
|
||
CCSD energy converged to within 0.10D-07 is -197.702960197820
|
||
Final 2-norm of the CC vector function: 1.74646437D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -197.1734811764
|
||
|
||
Total RSTAR energy: -197.7032796602
|
||
|
||
Total CCSD energy: -197.7029601978
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 54875
|
||
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 0.6684455924 18.1893298386
|
||
2 0.7668043612 20.8658080874
|
||
3 1.1222229309 30.5372393408
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -197.034514605407111
|
||
@@ 1 2 -196.936155836588171
|
||
@@ 1 3 -196.580737266961023
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1893 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5323 %
|
||
|
||
Double Excitation Contribution : 2.4677 %
|
||
|
||
||T1||/||T2|| : 6.2867
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 113 | | 0.696421 |
|
||
| 7 7 | 1 1 | 128 | | -0.696421 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | 0.057157 |
|
||
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.057157 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9882
|
||
|
||
Printed all single excitations greater than 0.197517
|
||
|
||
Printed all double excitations greater than 0.031418
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.8658 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9967 %
|
||
|
||
Double Excitation Contribution : 3.0033 %
|
||
|
||
||T1||/||T2|| : 5.6830
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 113 | | 0.685309 |
|
||
| 7 7 | 1 1 | 128 | | 0.685309 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | 0.055784 |
|
||
| 7 6 7 6 | 1 1 1 1 | 128 113 | 8241 | 0.082967 |
|
||
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | 0.055784 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9759
|
||
|
||
Printed all single excitations greater than 0.196974
|
||
|
||
Printed all double excitations greater than 0.034660
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.5372 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 32.7737 %
|
||
|
||
Double Excitation Contribution : 67.2263 %
|
||
|
||
||T1||/||T2|| : 0.6982
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 28 | | -0.546990 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 6 6 | 1 1 1 1 | 114 114 | 33850 | -0.220499 |
|
||
| 3 3 7 7 | 1 1 1 1 | 129 129 | 35680 | -0.220496 |
|
||
| 1 1 6 6 | 1 1 1 1 | 82 82 | 40994 | 0.433923 |
|
||
| 1 1 6 6 | 2 1 1 1 | 83 82 | 41076 | 0.185377 |
|
||
| 1 1 7 7 | 1 1 1 1 | 90 90 | 48472 | 0.433917 |
|
||
| 1 1 7 7 | 2 1 1 1 | 91 90 | 48562 | 0.185374 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9175
|
||
|
||
Printed all single excitations greater than 0.114497
|
||
|
||
Printed all double excitations greater than 0.163983
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 109608
|
||
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 0.6307275004 17.1629683465
|
||
2 0.6521152581 17.7449588385
|
||
3 1.0693738425 29.0991424920
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -197.072232697370168
|
||
@@ 1 2 -197.050844939676267
|
||
@@ 1 3 -196.633586355332625
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1630 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2846 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3593 % / 0.3561 %
|
||
|
||
||T1||/||T2|| : 11.7803
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 113 | | 0.696461 |
|
||
| 7 7 | 1 1 | 128 | | 0.696461 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | 0.037719 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9857
|
||
|
||
|
||
Printed all single excitations greater than 0.199283
|
||
|
||
|
||
Printed all double excitations greater than 0.016917
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7450 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1631 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1939 % / 0.6430 %
|
||
|
||
||T1||/||T2|| : 10.8853
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 113 | | 0.700900 |
|
||
| 7 7 | 1 1 | 128 | | -0.700900 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | 0.044892 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9922
|
||
|
||
|
||
Printed all single excitations greater than 0.199161
|
||
|
||
|
||
Printed all double excitations greater than 0.018296
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.0991 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8647 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3143 % / 0.8211 %
|
||
|
||
||T1||/||T2|| : 9.3316
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 28 | | 0.922244 |
|
||
| 5 5 | 1 1 | 85 | | -0.316280 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 6 1 | 1 1 1 2 | 113 28 | (-) 6356 | 0.029375 |
|
||
| 7 1 7 1 | 1 1 1 2 | 128 28 | (-) 8156 | 0.029375 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9759
|
||
|
||
|
||
Printed all single excitations greater than 0.198861
|
||
|
||
|
||
Printed all double excitations greater than 0.021310
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 52664
|
||
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 0.3912679948 10.6469437343
|
||
2 1.0002848530 27.2191354540
|
||
3 1.1370040379 30.9394537225
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -197.311692203066002
|
||
@@ 2 2 -196.702675344834660
|
||
@@ 2 3 -196.565956159959143
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6469 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6538 %
|
||
|
||
Double Excitation Contribution : 3.3462 %
|
||
|
||
||T1||/||T2|| : 5.3745
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 81 | | 0.979163 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 5 15 2 1 | 20 99 | 11388 | -0.037599 |
|
||
| 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | 0.069546 |
|
||
| 6 5 5 5 | 12 15 1 1 | 77 99 | 11445 | 0.041751 |
|
||
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | 0.090098 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9874
|
||
|
||
Printed all single excitations greater than 0.196625
|
||
|
||
Printed all double excitations greater than 0.036585
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.2191 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2059 %
|
||
|
||
Double Excitation Contribution : 3.7941 %
|
||
|
||
||T1||/||T2|| : 5.0355
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 2 1 | 82 | | 0.969448 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 15 17 1 1 | 15 101 | 11615 | 0.086759 |
|
||
| 2 5 1 5 | 15 17 2 1 | 30 101 | 11630 | 0.060563 |
|
||
| 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | -0.055749 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9768
|
||
|
||
Printed all single excitations greater than 0.196169
|
||
|
||
Printed all double excitations greater than 0.038957
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.9395 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.8928 %
|
||
|
||
Double Excitation Contribution : 7.1072 %
|
||
|
||
||T1||/||T2|| : 3.6153
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 16 | | 0.954159 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 9 20 1 1 | 39 20 | 2243 | 0.064162 |
|
||
| 1 1 2 1 | 24 20 1 1 | 54 20 | 2258 | 0.058441 |
|
||
| 6 1 5 1 | 5 19 1 1 | 70 19 | 2158 | -0.054144 |
|
||
| 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | -0.125239 |
|
||
| 4 3 5 5 | 8 10 1 1 | 54 76 | 49158 | -0.105533 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9735
|
||
|
||
Printed all single excitations greater than 0.192762
|
||
|
||
Printed all double excitations greater than 0.053319
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 105212
|
||
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 0.3781468748 10.2898998968
|
||
2 0.9776619512 26.6035349803
|
||
3 1.1086944518 30.1691106982
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -197.324813323061903
|
||
@@ 2 2 -196.725298246667847
|
||
@@ 2 3 -196.594265746063570
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.2899 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9665 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2832 % / 0.7503 %
|
||
|
||
||T1||/||T2|| : 9.7855
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 81 | | 0.987892 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | 0.028401 |
|
||
| 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | -0.035606 |
|
||
| 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | -0.039948 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9897
|
||
|
||
|
||
Printed all single excitations greater than 0.198964
|
||
|
||
|
||
Printed all double excitations greater than 0.020332
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.6035 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9879 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2673 % / 0.7448 %
|
||
|
||
||T1||/||T2|| : 9.8897
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 2 1 | 82 | | 0.968313 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 15 17 1 1 | 15 101 | (-) 11615 | -0.032854 |
|
||
| 2 5 1 5 | 15 17 2 1 | 30 101 | (+) 11630 | 0.021232 |
|
||
| 2 5 1 5 | 15 17 2 1 | 30 101 | (-) 11630 | -0.030967 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9696
|
||
|
||
|
||
Printed all single excitations greater than 0.198985
|
||
|
||
|
||
Printed all double excitations greater than 0.020120
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.1691 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.5159 %
|
||
|
||
Double Excitation Contribution (+/-): 53.1977 % / 43.2864 %
|
||
|
||
||T1||/||T2|| : 0.1909
|
||
|
||
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 | 31 | | 0.072934 |
|
||
| 2 1 | 1 2 | 16 | | -0.169614 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 6 5 | 16 15 1 1 | 97 101 | (-) 37913 | 0.475887 |
|
||
| 4 1 7 5 | 4 15 1 1 | 112 101 | (+) 37928 | 0.689638 |
|
||
| 4 1 7 5 | 4 15 1 1 | 112 101 | (-) 37928 | 0.214519 |
|
||
| 4 3 5 5 | 8 10 1 1 | 54 76 | (-) 49158 | -0.326688 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9428
|
||
|
||
|
||
Printed all single excitations greater than 0.037502
|
||
|
||
|
||
Printed all double excitations greater than 0.196453
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 52664
|
||
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 0.3912679948 10.6469437343
|
||
2 1.0002848530 27.2191354540
|
||
3 1.1370040379 30.9394537225
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -197.311692203066002
|
||
@@ 3 2 -196.702675344834688
|
||
@@ 3 3 -196.565956159959029
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6469 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6538 %
|
||
|
||
Double Excitation Contribution : 3.3462 %
|
||
|
||
||T1||/||T2|| : 5.3745
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 89 | | 0.979163 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 15 25 1 1 | 53 109 | 12581 | 0.041751 |
|
||
| 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | 0.069546 |
|
||
| 5 5 7 5 | 24 24 1 1 | 112 108 | 12524 | -0.037599 |
|
||
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | 0.090098 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9874
|
||
|
||
Printed all single excitations greater than 0.196625
|
||
|
||
Printed all double excitations greater than 0.036585
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.2191 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2059 %
|
||
|
||
Double Excitation Contribution : 3.7941 %
|
||
|
||
||T1||/||T2|| : 5.0355
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 2 1 | 90 | | 0.969448 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 6 27 1 1 | 6 111 | 12766 | 0.086759 |
|
||
| 5 5 7 5 | 19 26 1 1 | 107 110 | 12751 | 0.060563 |
|
||
| 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | -0.055749 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9768
|
||
|
||
Printed all single excitations greater than 0.196169
|
||
|
||
Printed all double excitations greater than 0.038957
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.9395 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.8928 %
|
||
|
||
Double Excitation Contribution : 7.1072 %
|
||
|
||
||T1||/||T2|| : 3.6153
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 16 | | 0.954159 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 1 20 1 1 | 39 20 | 2243 | 0.058441 |
|
||
| 1 1 3 1 | 16 20 1 1 | 54 20 | 2258 | 0.064162 |
|
||
| 7 1 5 1 | 5 19 1 1 | 70 19 | 2158 | -0.054144 |
|
||
| 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | -0.125239 |
|
||
| 7 1 2 6 | 6 16 1 1 | 22 97 | 50890 | -0.105533 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9735
|
||
|
||
Printed all single excitations greater than 0.192762
|
||
|
||
Printed all double excitations greater than 0.053319
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 105212
|
||
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 0.3781468748 10.2898998968
|
||
2 0.9776619512 26.6035349803
|
||
3 1.1086944518 30.1691106982
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -197.324813323061875
|
||
@@ 3 2 -196.725298246667876
|
||
@@ 3 3 -196.594265746063627
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.2899 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9665 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2832 % / 0.7503 %
|
||
|
||
||T1||/||T2|| : 9.7855
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 89 | | 0.987892 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | -0.035606 |
|
||
| 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | -0.039948 |
|
||
| 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | -0.028401 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9897
|
||
|
||
|
||
Printed all single excitations greater than 0.198964
|
||
|
||
|
||
Printed all double excitations greater than 0.020332
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.6035 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9879 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2673 % / 0.7448 %
|
||
|
||
||T1||/||T2|| : 9.8897
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 2 1 | 90 | | 0.968313 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 6 27 1 1 | 6 111 | (-) 12766 | -0.032854 |
|
||
| 5 5 7 5 | 19 26 1 1 | 107 110 | (-) 12751 | -0.030967 |
|
||
| 3 5 2 6 | 6 17 1 1 | 22 97 | (+) 24558 | -0.021232 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9696
|
||
|
||
|
||
Printed all single excitations greater than 0.198985
|
||
|
||
|
||
Printed all double excitations greater than 0.020120
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.1691 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.5159 %
|
||
|
||
Double Excitation Contribution (+/-): 53.1977 % / 43.2864 %
|
||
|
||
||T1||/||T2|| : 0.1909
|
||
|
||
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 | 39 | | 0.072934 |
|
||
| 3 1 | 1 2 | 16 | | -0.169614 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 5 5 | 15 25 1 1 | 81 111 | (-) 39057 | 0.214519 |
|
||
| 1 1 7 5 | 7 25 1 1 | 96 111 | (-) 39072 | 0.475887 |
|
||
| 7 1 2 6 | 6 16 1 1 | 22 97 | (+) 50890 | -0.689638 |
|
||
| 7 1 2 6 | 6 16 1 1 | 22 97 | (-) 50890 | -0.326688 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9428
|
||
|
||
|
||
Printed all single excitations greater than 0.037502
|
||
|
||
|
||
Printed all double excitations greater than 0.196453
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 50936
|
||
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 0.6673568828 18.1597045442
|
||
2 0.6684459994 18.1893409133
|
||
3 1.1095043184 30.1911482909
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -197.035603314977351
|
||
@@ 4 2 -197.034514198417924
|
||
@@ 4 3 -196.593455879408651
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1597 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1243 %
|
||
|
||
Double Excitation Contribution : 2.8757 %
|
||
|
||
||T1||/||T2|| : 5.8115
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 70 | | -0.694565 |
|
||
| 7 6 | 1 1 | 55 | | 0.694565 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | 0.051317 |
|
||
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | 0.051317 |
|
||
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.051317 |
|
||
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | -0.051317 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9876
|
||
|
||
Printed all single excitations greater than 0.197103
|
||
|
||
Printed all double excitations greater than 0.033916
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1893 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7892 %
|
||
|
||
Double Excitation Contribution : 3.2108 %
|
||
|
||
||T1||/||T2|| : 5.4904
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 70 | | 0.693762 |
|
||
| 7 6 | 1 1 | 55 | | 0.693762 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | 0.060669 |
|
||
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | 0.053210 |
|
||
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | 0.060669 |
|
||
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | 0.053210 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9877
|
||
|
||
Printed all single excitations greater than 0.196763
|
||
|
||
Printed all double excitations greater than 0.035837
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.1911 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2484 %
|
||
|
||
Double Excitation Contribution : 99.7516 %
|
||
|
||
||T1||/||T2|| : 0.0499
|
||
|
||
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 | 32 | | 0.034969 |
|
||
| 3 2 | 1 1 | 17 | | 0.034969 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 6 6 | 1 9 1 1 | 82 90 | 35790 | 0.816423 |
|
||
| 6 1 3 5 | 8 8 1 1 | 39 94 | 46691 | -0.319247 |
|
||
| 3 2 6 6 | 15 6 1 1 | 69 119 | 48821 | -0.319247 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9343
|
||
|
||
Printed all single excitations greater than 0.009967
|
||
|
||
Printed all double excitations greater than 0.199751
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 101788
|
||
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 0.6521164080 17.7449901273
|
||
2 0.6670742302 18.1520131747
|
||
3 1.2002769799 32.6611980572
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -197.050843789835795
|
||
@@ 4 2 -197.035885967613979
|
||
@@ 4 3 -196.502683217964261
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7450 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1631 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1939 % / 0.6429 %
|
||
|
||
||T1||/||T2|| : 10.8855
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 70 | | 0.700900 |
|
||
| 7 6 | 1 1 | 55 | | 0.700900 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | -0.024531 |
|
||
| 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | -0.020364 |
|
||
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | -0.024531 |
|
||
| 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | -0.020364 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9922
|
||
|
||
|
||
Printed all single excitations greater than 0.199161
|
||
|
||
|
||
Printed all double excitations greater than 0.018296
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1520 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0601 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1989 % / 0.7409 %
|
||
|
||
||T1||/||T2|| : 10.2663
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 70 | | 0.701501 |
|
||
| 7 6 | 1 1 | 55 | | -0.701501 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.029225 |
|
||
| 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | 0.021098 |
|
||
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | -0.029225 |
|
||
| 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | -0.021098 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9934
|
||
|
||
|
||
Printed all single excitations greater than 0.199058
|
||
|
||
|
||
Printed all double excitations greater than 0.019389
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.6612 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.7712 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0257 % / 99.2031 %
|
||
|
||
||T1||/||T2|| : 0.0882
|
||
|
||
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 | 32 | | -0.061614 |
|
||
| 3 2 | 1 1 | 17 | | -0.061614 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 2 5 | 8 8 1 1 | 24 94 | (-) 46676 | -0.429355 |
|
||
| 6 1 3 5 | 8 8 1 1 | 39 94 | (-) 46691 | 0.527723 |
|
||
| 3 2 6 6 | 15 6 1 1 | 69 119 | (-) 48821 | 0.527723 |
|
||
| 2 2 7 6 | 15 6 1 1 | 84 119 | (-) 48836 | -0.429355 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9661
|
||
|
||
|
||
Printed all single excitations greater than 0.017564
|
||
|
||
|
||
Printed all double excitations greater than 0.199227
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54417
|
||
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 0.4160541891 11.3214103917
|
||
2 0.4376015964 11.9077451702
|
||
3 1.0960515365 29.8250794735
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -197.286906008721331
|
||
@@ 5 2 -197.265358601433405
|
||
@@ 5 3 -196.606908661322791
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3214 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9609 %
|
||
|
||
Double Excitation Contribution : 3.0391 %
|
||
|
||
||T1||/||T2|| : 5.6484
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 114 | | 0.694607 |
|
||
| 3 7 | 1 1 | 129 | | -0.694607 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | 0.037944 |
|
||
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | 0.064501 |
|
||
| 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | -0.037944 |
|
||
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | -0.064501 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9880
|
||
|
||
Printed all single excitations greater than 0.196937
|
||
|
||
Printed all double excitations greater than 0.034866
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9077 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7563 %
|
||
|
||
Double Excitation Contribution : 3.2437 %
|
||
|
||
||T1||/||T2|| : 5.4616
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 114 | | 0.694388 |
|
||
| 3 7 | 1 1 | 129 | | 0.694388 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | 0.046434 |
|
||
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | 0.063708 |
|
||
| 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | 0.046434 |
|
||
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.063708 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9883
|
||
|
||
Printed all single excitations greater than 0.196730
|
||
|
||
Printed all double excitations greater than 0.036021
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.8251 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1738 %
|
||
|
||
Double Excitation Contribution : 5.8262 %
|
||
|
||
||T1||/||T2|| : 4.0204
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 29 | | 0.941969 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 1 | 14 2 1 2 | 85 29 | 4089 | 0.067815 |
|
||
| 1 1 5 1 | 14 2 1 2 | 100 29 | 4104 | 0.067815 |
|
||
| 3 1 7 1 | 15 1 1 2 | 143 28 | 4004 | -0.051236 |
|
||
| 2 5 5 6 | 15 2 1 1 | 81 82 | 29783 | -0.090211 |
|
||
| 4 5 6 7 | 8 2 1 1 | 89 90 | 44175 | -0.090211 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9568
|
||
|
||
Printed all single excitations greater than 0.194086
|
||
|
||
Printed all double excitations greater than 0.048275
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108691
|
||
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 0.3877040561 10.5499640303
|
||
2 0.4070395003 11.0761082317
|
||
3 1.0657823960 29.0014142616
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -197.315256141719630
|
||
@@ 5 2 -197.295920697503817
|
||
@@ 5 3 -196.637177801825374
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.5500 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1599 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2550 % / 0.5850 %
|
||
|
||
||T1||/||T2|| : 10.8646
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 114 | | 0.699464 |
|
||
| 3 7 | 1 1 | 129 | | 0.699464 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 15 2 1 1 | 15 114 | (+) 16174 | 0.019659 |
|
||
| 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | -0.019247 |
|
||
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | -0.024787 |
|
||
| 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | -0.019247 |
|
||
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | -0.024787 |
|
||
| 2 7 7 6 | 1 1 1 1 | 70 55 | (+) 51824 | -0.019659 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9906
|
||
|
||
|
||
Printed all single excitations greater than 0.199158
|
||
|
||
|
||
Printed all double excitations greater than 0.018331
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0761 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0911 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2245 % / 0.6843 %
|
||
|
||
||T1||/||T2|| : 10.4417
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 114 | | -0.701510 |
|
||
| 3 7 | 1 1 | 129 | | 0.701510 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | 0.024356 |
|
||
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | 0.024896 |
|
||
| 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | -0.024356 |
|
||
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | -0.024896 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9933
|
||
|
||
|
||
Printed all single excitations greater than 0.199089
|
||
|
||
|
||
Printed all double excitations greater than 0.019067
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.0014 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6814 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3492 % / 0.9694 %
|
||
|
||
||T1||/||T2|| : 8.6507
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 87 | | -0.310353 |
|
||
| 5 1 | 1 2 | 29 | | 0.923981 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 1 | 14 2 1 2 | 85 29 | (+) 4089 | 0.025981 |
|
||
| 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | -0.033147 |
|
||
| 1 1 5 1 | 14 2 1 2 | 100 29 | (+) 4104 | 0.025981 |
|
||
| 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | -0.033147 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9765
|
||
|
||
|
||
Printed all single excitations greater than 0.198677
|
||
|
||
|
||
Printed all double excitations greater than 0.022966
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 52664
|
||
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 0.3886293251 10.5751418817
|
||
2 0.5346050166 14.5473425068
|
||
3 1.0880452430 29.6072171439
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -197.314330872678482
|
||
@@ 6 2 -197.168355181237104
|
||
@@ 6 3 -196.614914954862172
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.5751 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9859 %
|
||
|
||
Double Excitation Contribution : 3.0141 %
|
||
|
||
||T1||/||T2|| : 5.6725
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 82 | | 0.961607 |
|
||
| 1 6 | 2 1 | 83 | | 0.198310 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | 0.076920 |
|
||
| 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | 0.057020 |
|
||
| 5 5 2 5 | 16 16 1 1 | 46 100 | 28118 | -0.039275 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9873
|
||
|
||
Printed all single excitations greater than 0.196963
|
||
|
||
Printed all double excitations greater than 0.034722
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5473 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7578 %
|
||
|
||
Double Excitation Contribution : 3.2422 %
|
||
|
||
||T1||/||T2|| : 5.4629
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 82 | | -0.197390 |
|
||
| 1 6 | 2 1 | 83 | | 0.959669 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | 0.082275 |
|
||
| 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | 0.063791 |
|
||
| 2 5 5 5 | 6 17 1 1 | 72 101 | 28260 | -0.036484 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9859
|
||
|
||
Printed all single excitations greater than 0.196731
|
||
|
||
Printed all double excitations greater than 0.036012
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.6072 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2397 %
|
||
|
||
Double Excitation Contribution : 2.7603 %
|
||
|
||
||T1||/||T2|| : 5.9353
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 3 1 | 84 | | -0.696639 |
|
||
| 4 7 | 1 1 | 109 | | 0.696637 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 5 5 | 1 19 1 1 | 67 103 | 28487 | -0.037325 |
|
||
| 5 7 2 7 | 6 7 1 1 | 36 134 | 32052 | 0.037325 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9866
|
||
|
||
Printed all single excitations greater than 0.197220
|
||
|
||
Printed all double excitations greater than 0.033229
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 105212
|
||
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 0.3719902004 10.1223682653
|
||
2 0.5312486071 14.4560099588
|
||
3 1.0694787763 29.1019978874
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -197.330969997423693
|
||
@@ 6 2 -197.171711590720349
|
||
@@ 6 3 -196.633481421480440
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1224 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1001 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2405 % / 0.6594 %
|
||
|
||
||T1||/||T2|| : 10.4939
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 82 | | 0.975834 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | -0.034644 |
|
||
| 6 5 1 5 | 15 17 2 1 | 30 101 | (+) 28218 | 0.022828 |
|
||
| 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | -0.029524 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9772
|
||
|
||
|
||
Printed all single excitations greater than 0.199098
|
||
|
||
|
||
Printed all double excitations greater than 0.018973
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.4560 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9853 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2666 % / 0.7481 %
|
||
|
||
||T1||/||T2|| : 9.8767
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 83 | | 0.975450 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | -0.038292 |
|
||
| 5 5 2 5 | 26 18 1 1 | 56 102 | (+) 28360 | 0.026393 |
|
||
| 5 5 2 5 | 26 18 1 1 | 56 102 | (-) 28360 | -0.032762 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9771
|
||
|
||
|
||
Printed all single excitations greater than 0.198983
|
||
|
||
|
||
Printed all double excitations greater than 0.020147
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.1020 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2305 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1965 % / 0.5730 %
|
||
|
||
||T1||/||T2|| : 11.3559
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 3 1 | 84 | | -0.700323 |
|
||
| 4 7 | 1 1 | 109 | | -0.700323 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 5 5 | 1 19 1 1 | 67 103 | (-) 28487 | 0.017701 |
|
||
| 5 7 2 7 | 6 7 1 1 | 36 134 | (-) 32052 | 0.017670 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9907
|
||
|
||
|
||
Printed all single excitations greater than 0.199229
|
||
|
||
|
||
Printed all double excitations greater than 0.017544
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 52664
|
||
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 0.3886293252 10.5751418823
|
||
2 0.5346050166 14.5473425081
|
||
3 1.0880452429 29.6072171435
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -197.314330872656569
|
||
@@ 7 2 -197.168355181187991
|
||
@@ 7 3 -196.614914954877861
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.5751 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9859 %
|
||
|
||
Double Excitation Contribution : 3.0141 %
|
||
|
||
||T1||/||T2|| : 5.6725
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 90 | | 0.961607 |
|
||
| 1 7 | 2 1 | 91 | | 0.198310 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 5 | 7 26 2 1 | 22 110 | 38998 | -0.039275 |
|
||
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | 0.076920 |
|
||
| 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | 0.057020 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9873
|
||
|
||
Printed all single excitations greater than 0.196963
|
||
|
||
Printed all double excitations greater than 0.034722
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5473 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7578 %
|
||
|
||
Double Excitation Contribution : 3.2422 %
|
||
|
||
||T1||/||T2|| : 5.4629
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 90 | | -0.197390 |
|
||
| 1 7 | 2 1 | 91 | | 0.959669 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | 0.063791 |
|
||
| 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | 0.082275 |
|
||
| 5 5 3 5 | 10 27 1 1 | 48 111 | 39140 | -0.036484 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9859
|
||
|
||
Printed all single excitations greater than 0.196731
|
||
|
||
Printed all double excitations greater than 0.036012
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.6072 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2397 %
|
||
|
||
Double Excitation Contribution : 2.7603 %
|
||
|
||
||T1||/||T2|| : 5.9353
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 3 1 | 92 | | -0.696639 |
|
||
| 4 6 | 1 1 | 82 | | -0.696637 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 5 | 15 17 1 1 | 15 101 | 37947 | -0.037325 |
|
||
| 5 6 3 6 | 20 1 1 1 | 58 113 | 39382 | -0.037325 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9866
|
||
|
||
Printed all single excitations greater than 0.197220
|
||
|
||
Printed all double excitations greater than 0.033229
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 105212
|
||
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 0.3719902005 10.1223682690
|
||
2 0.5312486056 14.4560099168
|
||
3 1.0694787759 29.1019978765
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -197.330969997289941
|
||
@@ 7 2 -197.171711592264586
|
||
@@ 7 3 -196.633481421881811
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1224 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1001 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2405 % / 0.6594 %
|
||
|
||
||T1||/||T2|| : 10.4939
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 90 | | 0.975834 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 1 6 | 15 6 2 1 | 30 60 | (+) 23462 | -0.022828 |
|
||
| 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | -0.034644 |
|
||
| 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | -0.029524 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9772
|
||
|
||
|
||
Printed all single excitations greater than 0.199098
|
||
|
||
|
||
Printed all double excitations greater than 0.018973
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.4560 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9853 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2666 % / 0.7481 %
|
||
|
||
||T1||/||T2|| : 9.8767
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 91 | | 0.975450 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 7 7 6 | 6 6 1 1 | 114 60 | (+) 23546 | -0.026393 |
|
||
| 7 5 1 5 | 2 28 2 1 | 17 112 | (-) 39225 | -0.032762 |
|
||
| 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | -0.038292 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9771
|
||
|
||
|
||
Printed all single excitations greater than 0.198983
|
||
|
||
|
||
Printed all double excitations greater than 0.020147
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.1020 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2305 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1965 % / 0.5730 %
|
||
|
||
||T1||/||T2|| : 11.3559
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 3 1 | 92 | | 0.700349 |
|
||
| 4 6 | 1 1 | 82 | | -0.700297 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 5 | 15 17 1 1 | 15 101 | (-) 37947 | 0.017670 |
|
||
| 5 6 3 6 | 20 1 1 1 | 58 113 | (-) 39382 | -0.017702 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9907
|
||
|
||
|
||
Printed all single excitations greater than 0.199229
|
||
|
||
|
||
Printed all double excitations greater than 0.017544
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 50936
|
||
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 0.4160544040 11.3214162392
|
||
2 0.4212081159 11.4616558729
|
||
3 1.1893459766 32.3637503265
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -197.286905793831778
|
||
@@ 8 2 -197.281752081964925
|
||
@@ 8 3 -196.513614221268114
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3214 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9609 %
|
||
|
||
Double Excitation Contribution : 3.0391 %
|
||
|
||
||T1||/||T2|| : 5.6484
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | 0.694607 |
|
||
| 3 6 | 1 1 | 55 | | 0.694607 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | 0.055266 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | 0.047178 |
|
||
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | 0.055266 |
|
||
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | 0.047178 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9877
|
||
|
||
Printed all single excitations greater than 0.196937
|
||
|
||
Printed all double excitations greater than 0.034866
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4617 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0898 %
|
||
|
||
Double Excitation Contribution : 2.9102 %
|
||
|
||
||T1||/||T2|| : 5.7760
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | 0.694985 |
|
||
| 3 6 | 1 1 | 55 | | -0.694985 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.055207 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | -0.044823 |
|
||
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | 0.055207 |
|
||
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | 0.044823 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9880
|
||
|
||
Printed all single excitations greater than 0.197068
|
||
|
||
Printed all double excitations greater than 0.034118
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.3638 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0128 %
|
||
|
||
Double Excitation Contribution : 99.9872 %
|
||
|
||
||T1||/||T2|| : 0.0113
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 2 1 | 71 | | -0.004515 |
|
||
| 2 7 | 3 1 | 72 | | -0.005633 |
|
||
| 3 6 | 2 1 | 56 | | -0.004515 |
|
||
| 3 6 | 3 1 | 57 | | -0.005633 |
|
||
| 6 3 | 1 1 | 32 | | 0.002650 |
|
||
| 7 2 | 1 1 | 17 | | 0.002650 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 8 6 6 | 8 2 1 1 | 89 82 | 21497 | 0.607414 |
|
||
| 1 8 6 6 | 8 3 1 1 | 89 83 | 21613 | 0.288941 |
|
||
| 3 5 5 6 | 15 10 1 1 | 81 90 | 35873 | 0.607419 |
|
||
| 3 5 5 6 | 15 11 1 1 | 81 91 | 35989 | 0.288942 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9513
|
||
|
||
Printed all single excitations greater than 0.002265
|
||
|
||
Printed all double excitations greater than 0.199987
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 101788
|
||
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 0.4070395003 11.0761082317
|
||
2 0.4227820533 11.5044848886
|
||
3 1.1421874183 31.0805006802
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -197.295920697503789
|
||
@@ 8 2 -197.280178144551911
|
||
@@ 8 3 -196.560772779481738
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0761 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0911 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2245 % / 0.6843 %
|
||
|
||
||T1||/||T2|| : 10.4417
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | 0.701510 |
|
||
| 3 6 | 1 1 | 55 | | 0.701510 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | -0.026275 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | -0.022977 |
|
||
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | -0.026275 |
|
||
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | -0.022977 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9933
|
||
|
||
|
||
Printed all single excitations greater than 0.199089
|
||
|
||
|
||
Printed all double excitations greater than 0.019067
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.5045 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0373 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2390 % / 0.7237 %
|
||
|
||
||T1||/||T2|| : 10.1424
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | 0.701972 |
|
||
| 3 6 | 1 1 | 55 | | -0.701972 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.026229 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.023958 |
|
||
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | -0.026229 |
|
||
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | -0.023958 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9940
|
||
|
||
|
||
Printed all single excitations greater than 0.199035
|
||
|
||
|
||
Printed all double excitations greater than 0.019624
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.0805 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0137 %
|
||
|
||
Double Excitation Contribution (+/-): 82.6007 % / 17.3855 %
|
||
|
||
||T1||/||T2|| : 0.0117
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | 0.002910 |
|
||
| 2 7 | 2 1 | 71 | | 0.002732 |
|
||
| 2 7 | 3 1 | 72 | | 0.006617 |
|
||
| 3 6 | 1 1 | 55 | | -0.002910 |
|
||
| 3 6 | 2 1 | 56 | | -0.002732 |
|
||
| 3 6 | 3 1 | 57 | | -0.006617 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 8 6 6 | 8 2 1 1 | 89 82 | (+) 21497 | 0.871068 |
|
||
| 1 8 6 6 | 8 2 1 1 | 89 82 | (-) 21497 | -0.256987 |
|
||
| 3 5 5 6 | 15 10 1 1 | 81 90 | (-) 35873 | 0.256987 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9439
|
||
|
||
|
||
Printed all single excitations greater than 0.002343
|
||
|
||
|
||
Printed all double excitations greater than 0.199986
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 142
|
||
Number of t2 amplitudes : 54733
|
||
Total number of amplitudes in ccsd : 54875
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -197.7029601978198912
|
||
Iter. 1: Coupled cluster CC3 energy : -197.7150093269312379
|
||
Iter. 2: Coupled cluster CC3 energy : -197.7147497769940401
|
||
Iter. 3: Coupled cluster CC3 energy : -197.7148571719500580
|
||
Iter. 4: Coupled cluster CC3 energy : -197.7148897145231388
|
||
Iter. 5: Coupled cluster CC3 energy : -197.7148837873392893
|
||
Iter. 6: Coupled cluster CC3 energy : -197.7148836880042779
|
||
Iter. 7: Coupled cluster CC3 energy : -197.7148838201542560
|
||
Iter. 8: Coupled cluster CC3 energy : -197.7148838039955479
|
||
Iter. 9: Coupled cluster CC3 energy : -197.7148838041776742
|
||
|
||
CC3 energy converged to within 0.10D-07 is -197.714883804178
|
||
Final 2-norm of the CC vector function: 9.13996019D-08
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -197.1734811764
|
||
|
||
Total RSTAR energy: -197.7029601978
|
||
|
||
Total CC3 energy: -197.7148838042
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 54875
|
||
Converging for 3 roots.
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.122223
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6700636268 18.2333587945
|
||
2 0.7668983753 20.8683663396
|
||
3 0.8463033092 23.0290845044
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -197.044820177359270
|
||
@@ 1 2 -196.947985428902655
|
||
@@ 1 3 -196.868580494993807
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2334 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7794 %
|
||
|
||
Double Excitation Contribution : 3.2206 %
|
||
|
||
||T1||/||T2|| : 5.4818
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 113 | | 0.693681 |
|
||
| 7 7 | 1 1 | 128 | | -0.693681 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | 0.070555 |
|
||
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.070555 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9861
|
||
|
||
Printed all single excitations greater than 0.196753
|
||
|
||
Printed all double excitations greater than 0.035892
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.8684 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4926 %
|
||
|
||
Double Excitation Contribution : 4.5074 %
|
||
|
||
||T1||/||T2|| : 4.6028
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 113 | | 0.680030 |
|
||
| 7 7 | 1 1 | 128 | | 0.680030 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | 0.072330 |
|
||
| 7 6 7 6 | 1 1 1 1 | 128 113 | 8241 | 0.115016 |
|
||
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | 0.072330 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9739
|
||
|
||
Printed all single excitations greater than 0.195441
|
||
|
||
Printed all double excitations greater than 0.042461
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.0291 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0785 %
|
||
|
||
Double Excitation Contribution : 99.9215 %
|
||
|
||
||T1||/||T2|| : 0.0280
|
||
|
||
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 | 55 | | 0.018381 |
|
||
| 3 3 | 1 1 | 70 | | -0.018381 |
|
||
| 6 6 | 1 1 | 113 | | 0.006996 |
|
||
| 7 7 | 1 1 | 128 | | -0.006996 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 6 6 | 1 1 1 1 | 114 114 | 33850 | -0.237314 |
|
||
| 3 3 7 7 | 1 1 1 1 | 129 129 | 35680 | 0.237314 |
|
||
| 1 1 6 6 | 1 1 1 1 | 82 82 | 40994 | 0.573999 |
|
||
| 1 1 6 6 | 2 1 1 1 | 83 82 | 41076 | 0.208388 |
|
||
| 1 1 7 7 | 1 1 1 1 | 90 90 | 48472 | -0.573999 |
|
||
| 1 1 7 7 | 2 1 1 1 | 91 90 | 48562 | -0.208388 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9269
|
||
|
||
Printed all single excitations greater than 0.005604
|
||
|
||
Printed all double excitations greater than 0.199921
|
||
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= 0.846303
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.669755 18.224955
|
||
2 0.766140 20.847728
|
||
3 0.867774 23.613328
|
||
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= 0.867774
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.669775 18.225500
|
||
2 0.766193 20.849178
|
||
3 0.866261 23.572169
|
||
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= 0.866261
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.669772 18.225412
|
||
2 0.766187 20.848997
|
||
3 0.866363 23.574934
|
||
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= 0.866363
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.669772 18.225418
|
||
2 0.766187 20.849009
|
||
3 0.866356 23.574749
|
||
|
||
Converged root to diff. 0.000007 for root 3 in 5 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -196.848527706444031
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2254 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8482 %
|
||
|
||
Double Excitation Contribution : 3.1518 %
|
||
|
||
||T1||/||T2|| : 5.5433
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 113 | | 0.693930 |
|
||
| 7 7 | 1 1 | 128 | | -0.693930 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | 0.069342 |
|
||
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.069342 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9863
|
||
|
||
Printed all single excitations greater than 0.196823
|
||
|
||
Printed all double excitations greater than 0.035507
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.8490 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6700 %
|
||
|
||
Double Excitation Contribution : 4.3300 %
|
||
|
||
||T1||/||T2|| : 4.7005
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 113 | | 0.680747 |
|
||
| 7 7 | 1 1 | 128 | | 0.680747 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | 0.070656 |
|
||
| 7 6 7 6 | 1 1 1 1 | 128 113 | 8241 | 0.111406 |
|
||
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | 0.070656 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9743
|
||
|
||
Printed all single excitations greater than 0.195622
|
||
|
||
Printed all double excitations greater than 0.041617
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.5747 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0829 %
|
||
|
||
Double Excitation Contribution : 99.9171 %
|
||
|
||
||T1||/||T2|| : 0.0288
|
||
|
||
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 | 55 | | 0.019260 |
|
||
| 3 3 | 1 1 | 70 | | -0.019260 |
|
||
| 6 6 | 1 1 | 113 | | 0.006117 |
|
||
| 7 7 | 1 1 | 128 | | -0.006117 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 6 6 | 1 1 1 1 | 114 114 | 33850 | -0.238028 |
|
||
| 3 3 7 7 | 1 1 1 1 | 129 129 | 35680 | 0.238028 |
|
||
| 1 1 6 6 | 1 1 1 1 | 82 82 | 40994 | 0.571526 |
|
||
| 1 1 6 6 | 2 1 1 1 | 83 82 | 41076 | 0.214826 |
|
||
| 1 1 7 7 | 1 1 1 1 | 90 90 | 48472 | -0.571526 |
|
||
| 1 1 7 7 | 2 1 1 1 | 91 90 | 48562 | -0.214826 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9272
|
||
|
||
Printed all single excitations greater than 0.005757
|
||
|
||
Printed all double excitations greater than 0.199917
|
||
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= 0.766187
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.669677 18.222835
|
||
2 0.765958 20.842778
|
||
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= 0.765958
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.669676 18.222823
|
||
2 0.765957 20.842752
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -196.948926727379103
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2228 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8711 %
|
||
|
||
Double Excitation Contribution : 3.1289 %
|
||
|
||
||T1||/||T2|| : 5.5642
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 113 | | 0.694013 |
|
||
| 7 7 | 1 1 | 128 | | -0.694013 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | 0.068921 |
|
||
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.068921 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9863
|
||
|
||
Printed all single excitations greater than 0.196846
|
||
|
||
Printed all double excitations greater than 0.035377
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.8428 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7278 %
|
||
|
||
Double Excitation Contribution : 4.2722 %
|
||
|
||
||T1||/||T2|| : 4.7336
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 113 | | 0.680982 |
|
||
| 7 7 | 1 1 | 128 | | 0.680982 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | 0.070078 |
|
||
| 7 6 7 6 | 1 1 1 1 | 128 113 | 8241 | 0.110178 |
|
||
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | 0.070078 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9744
|
||
|
||
Printed all single excitations greater than 0.195681
|
||
|
||
Printed all double excitations greater than 0.041339
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.669676
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.669588 18.220428
|
||
|
||
Converged root to diff. 0.000088 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -197.045295393326313
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2204 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8920 %
|
||
|
||
Double Excitation Contribution : 3.1080 %
|
||
|
||
||T1||/||T2|| : 5.5834
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 113 | | 0.694089 |
|
||
| 7 7 | 1 1 | 128 | | -0.694089 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | 0.068546 |
|
||
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.068546 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9864
|
||
|
||
Printed all single excitations greater than 0.196867
|
||
|
||
Printed all double excitations greater than 0.035259
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 109608
|
||
Converging for 3 roots.
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.069374
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6347236591 17.2717093549
|
||
2 0.6549707975 17.8226620167
|
||
3 0.9237668001 25.1369733192
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -197.080160145080129
|
||
@@ 1 2 -197.059913006690948
|
||
@@ 1 3 -196.791117004031520
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2717 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0543 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5274 % / 0.4183 %
|
||
|
||
||T1||/||T2|| : 10.2343
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 113 | | 0.695732 |
|
||
| 7 7 | 1 1 | 128 | | 0.695732 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | 0.049569 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9852
|
||
|
||
|
||
Printed all single excitations greater than 0.199052
|
||
|
||
|
||
Printed all double excitations greater than 0.019450
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8227 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8781 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2423 % / 0.8797 %
|
||
|
||
||T1||/||T2|| : 9.3879
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 113 | | 0.699845 |
|
||
| 7 7 | 1 1 | 128 | | -0.699845 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | 0.057789 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9914
|
||
|
||
|
||
Printed all single excitations greater than 0.198875
|
||
|
||
|
||
Printed all double excitations greater than 0.021184
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.1370 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.9888 %
|
||
|
||
Double Excitation Contribution (+/-): 98.7984 % / 0.2128 %
|
||
|
||
||T1||/||T2|| : 0.0999
|
||
|
||
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 | 55 | | 0.055390 |
|
||
| 3 3 | 1 1 | 70 | | 0.055390 |
|
||
| 6 6 | 1 1 | 113 | | 0.041133 |
|
||
| 7 7 | 1 1 | 128 | | 0.041133 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 7 6 | 1 1 1 1 | 129 114 | (+) 35665 | -0.981412 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9863
|
||
|
||
|
||
Printed all single excitations greater than 0.019888
|
||
|
||
|
||
Printed all double excitations greater than 0.199009
|
||
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= 0.923767
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.634430 17.263724
|
||
2 0.654731 17.816137
|
||
3 0.937087 25.499447
|
||
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= 0.937087
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.634473 17.264900
|
||
2 0.654748 17.816595
|
||
3 0.935934 25.468050
|
||
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= 0.935934
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.634470 17.264797
|
||
2 0.654744 17.816492
|
||
3 0.936033 25.470761
|
||
|
||
Converged root to diff. -0.000100 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -196.778850514223166
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2648 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0669 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5170 % / 0.4160 %
|
||
|
||
||T1||/||T2|| : 10.3041
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 113 | | 0.695775 |
|
||
| 7 7 | 1 1 | 128 | | 0.695775 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | 0.048881 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9852
|
||
|
||
|
||
Printed all single excitations greater than 0.199065
|
||
|
||
|
||
Printed all double excitations greater than 0.019319
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8165 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8926 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2404 % / 0.8670 %
|
||
|
||
||T1||/||T2|| : 9.4498
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 113 | | 0.699897 |
|
||
| 7 7 | 1 1 | 128 | | -0.699897 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | 0.057124 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9915
|
||
|
||
|
||
Printed all single excitations greater than 0.198889
|
||
|
||
|
||
Printed all double excitations greater than 0.021047
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.4708 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.0251 %
|
||
|
||
Double Excitation Contribution (+/-): 98.7564 % / 0.2185 %
|
||
|
||
||T1||/||T2|| : 0.1018
|
||
|
||
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 | 55 | | 0.057874 |
|
||
| 3 3 | 1 1 | 70 | | 0.057874 |
|
||
| 6 6 | 1 1 | 113 | | 0.039133 |
|
||
| 7 7 | 1 1 | 128 | | 0.039133 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 7 6 | 1 1 1 1 | 129 114 | (+) 35665 | -0.980800 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9858
|
||
|
||
|
||
Printed all single excitations greater than 0.020250
|
||
|
||
|
||
Printed all double excitations greater than 0.198972
|
||
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= 0.654744
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.633973 17.251270
|
||
2 0.654351 17.805785
|
||
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= 0.654351
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.633971 17.251240
|
||
2 0.654350 17.805756
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -197.060534296063224
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2512 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0869 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5008 % / 0.4123 %
|
||
|
||
||T1||/||T2|| : 10.4173
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 113 | | 0.695838 |
|
||
| 7 7 | 1 1 | 128 | | 0.695838 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | 0.047787 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9852
|
||
|
||
|
||
Printed all single excitations greater than 0.199085
|
||
|
||
|
||
Printed all double excitations greater than 0.019111
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8058 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9182 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2369 % / 0.8449 %
|
||
|
||
||T1||/||T2|| : 9.5623
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 113 | | 0.699991 |
|
||
| 7 7 | 1 1 | 128 | | -0.699991 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | 0.055929 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9915
|
||
|
||
|
||
Printed all single excitations greater than 0.198915
|
||
|
||
|
||
Printed all double excitations greater than 0.020802
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.633971
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.633940 17.250377
|
||
|
||
Converged root to diff. 0.000032 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -197.080944097065554
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2504 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0881 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5000 % / 0.4119 %
|
||
|
||
||T1||/||T2|| : 10.4241
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 113 | | 0.695844 |
|
||
| 7 7 | 1 1 | 128 | | 0.695844 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | 0.047734 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9852
|
||
|
||
|
||
Printed all single excitations greater than 0.199086
|
||
|
||
|
||
Printed all double excitations greater than 0.019099
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 52664
|
||
Converging for 3 roots.
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.137004
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3941535948 10.7254649071
|
||
2 0.8524731057 23.1969732084
|
||
3 0.9793910870 26.6505871599
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -197.320730209332112
|
||
@@ 2 2 -196.862410698457921
|
||
@@ 2 3 -196.735492717187100
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.7255 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9263 %
|
||
|
||
Double Excitation Contribution : 5.0737 %
|
||
|
||
||T1||/||T2|| : 4.3254
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 81 | | 0.970231 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 5 15 2 1 | 20 99 | 11388 | -0.047320 |
|
||
| 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | 0.100470 |
|
||
| 6 5 5 5 | 12 15 1 1 | 77 99 | 11445 | 0.049952 |
|
||
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | 0.121823 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9854
|
||
|
||
Printed all single excitations greater than 0.194860
|
||
|
||
Printed all double excitations greater than 0.045050
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.1970 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1612 %
|
||
|
||
Double Excitation Contribution : 99.8388 %
|
||
|
||
||T1||/||T2|| : 0.0402
|
||
|
||
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 | 31 | | 0.037291 |
|
||
| 1 2 | 2 1 | 32 | | 0.009962 |
|
||
| 5 6 | 1 1 | 81 | | 0.008145 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | -0.588434 |
|
||
| 4 3 5 5 | 8 10 1 1 | 54 76 | 49158 | 0.745194 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9503
|
||
|
||
Printed all single excitations greater than 0.008030
|
||
|
||
Printed all double excitations greater than 0.199839
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.6506 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 30.6462 %
|
||
|
||
Double Excitation Contribution : 69.3538 %
|
||
|
||
||T1||/||T2|| : 0.6647
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 2 1 | 82 | | 0.537976 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | -0.570698 |
|
||
| 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | -0.394626 |
|
||
| 4 3 5 5 | 8 10 1 1 | 54 76 | 49158 | -0.343126 |
|
||
| 7 1 2 7 | 14 8 1 1 | 30 97 | 50898 | 0.167053 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9573
|
||
|
||
Printed all single excitations greater than 0.110718
|
||
|
||
Printed all double excitations greater than 0.166558
|
||
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= 0.979391
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.393687 10.712773
|
||
2 0.867613 23.608955
|
||
3 0.986857 26.853743
|
||
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= 0.986857
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.393705 10.713268
|
||
2 0.866941 23.590664
|
||
3 0.986583 26.846300
|
||
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= 0.986583
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.393704 10.713241
|
||
2 0.866965 23.591327
|
||
3 0.986594 26.846577
|
||
|
||
Converged root to diff. -0.000010 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -196.728290237624748
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.7132 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0582 %
|
||
|
||
Double Excitation Contribution : 4.9418 %
|
||
|
||
||T1||/||T2|| : 4.3858
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 81 | | 0.970910 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 5 15 2 1 | 20 99 | 11388 | -0.046707 |
|
||
| 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | 0.098005 |
|
||
| 6 5 5 5 | 12 15 1 1 | 77 99 | 11445 | 0.049480 |
|
||
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | 0.119479 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9855
|
||
|
||
Printed all single excitations greater than 0.194996
|
||
|
||
Printed all double excitations greater than 0.044461
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.5913 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1654 %
|
||
|
||
Double Excitation Contribution : 99.8346 %
|
||
|
||
||T1||/||T2|| : 0.0407
|
||
|
||
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 | 31 | | 0.037949 |
|
||
| 1 2 | 2 1 | 32 | | 0.010322 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | -0.581876 |
|
||
| 4 3 5 5 | 8 10 1 1 | 54 76 | 49158 | 0.747420 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9480
|
||
|
||
Printed all single excitations greater than 0.008134
|
||
|
||
Printed all double excitations greater than 0.199835
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.8466 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 48.8063 %
|
||
|
||
Double Excitation Contribution : 51.1937 %
|
||
|
||
||T1||/||T2|| : 0.9764
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 2 1 | 82 | | 0.683877 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | -0.494852 |
|
||
| 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | -0.333204 |
|
||
| 4 3 5 5 | 8 10 1 1 | 54 76 | 49158 | -0.287510 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9520
|
||
|
||
Printed all single excitations greater than 0.139723
|
||
|
||
Printed all double excitations greater than 0.143100
|
||
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= 0.866965
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.393398 10.704915
|
||
2 0.877265 23.871606
|
||
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= 0.877265
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.393421 10.705537
|
||
2 0.876416 23.848503
|
||
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= 0.876416
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.393418 10.705459
|
||
2 0.876485 23.850381
|
||
|
||
Converged root to diff. -0.000069 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -196.838398395174750
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.7055 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1411 %
|
||
|
||
Double Excitation Contribution : 4.8589 %
|
||
|
||
||T1||/||T2|| : 4.4250
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 81 | | 0.971338 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 5 15 2 1 | 20 99 | 11388 | -0.046311 |
|
||
| 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | 0.096456 |
|
||
| 6 5 5 5 | 12 15 1 1 | 77 99 | 11445 | 0.049169 |
|
||
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | 0.117992 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9855
|
||
|
||
Printed all single excitations greater than 0.195081
|
||
|
||
Printed all double excitations greater than 0.044086
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.8504 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1684 %
|
||
|
||
Double Excitation Contribution : 99.8316 %
|
||
|
||
||T1||/||T2|| : 0.0411
|
||
|
||
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 | 31 | | 0.038395 |
|
||
| 1 2 | 2 1 | 32 | | 0.010551 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | -0.577601 |
|
||
| 4 3 5 5 | 8 10 1 1 | 54 76 | 49158 | 0.748870 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9466
|
||
|
||
Printed all single excitations greater than 0.008207
|
||
|
||
Printed all double excitations greater than 0.199832
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.393418
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.392469 10.679634
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.392469
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.392467 10.679570
|
||
|
||
Converged root to diff. 0.000002 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -197.322416813777636
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6796 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4171 %
|
||
|
||
Double Excitation Contribution : 4.5829 %
|
||
|
||
||T1||/||T2|| : 4.5629
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 81 | | 0.972765 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 5 15 2 1 | 20 99 | 11388 | -0.044906 |
|
||
| 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | 0.091321 |
|
||
| 6 5 5 5 | 12 15 1 1 | 77 99 | 11445 | 0.048059 |
|
||
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | 0.112985 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9857
|
||
|
||
Printed all single excitations greater than 0.195363
|
||
|
||
Printed all double excitations greater than 0.042815
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 105212
|
||
Converging for 3 roots.
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.108694
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3820573470 10.3963092598
|
||
2 0.8376199056 22.7927970728
|
||
3 0.8763260952 23.8460460689
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -197.332826457164202
|
||
@@ 2 2 -196.877263898592247
|
||
@@ 2 3 -196.838557709006011
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.3963 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4023 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4485 % / 1.1492 %
|
||
|
||
||T1||/||T2|| : 7.8479
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 81 | | 0.984956 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | 0.042745 |
|
||
| 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | -0.050882 |
|
||
| 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | -0.055064 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9887
|
||
|
||
|
||
Printed all single excitations greater than 0.198396
|
||
|
||
|
||
Printed all double excitations greater than 0.025280
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.7928 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0751 %
|
||
|
||
Double Excitation Contribution (+/-): 89.7116 % / 10.2133 %
|
||
|
||
||T1||/||T2|| : 0.0274
|
||
|
||
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 | 31 | | -0.012879 |
|
||
| 2 1 | 1 2 | 16 | | -0.009066 |
|
||
| 5 6 | 1 1 | 81 | | -0.010165 |
|
||
| 5 6 | 2 1 | 82 | | -0.019065 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 5 | 8 17 2 1 | 23 103 | (+) 38071 | 0.216289 |
|
||
| 1 1 6 5 | 16 15 1 1 | 97 101 | (-) 37913 | 0.213989 |
|
||
| 4 1 7 5 | 4 15 1 1 | 112 101 | (+) 37928 | 0.909600 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9595
|
||
|
||
|
||
Printed all single excitations greater than 0.005480
|
||
|
||
|
||
Printed all double excitations greater than 0.199925
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.8460 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.9613 %
|
||
|
||
Double Excitation Contribution (+/-): 9.8894 % / 88.1493 %
|
||
|
||
||T1||/||T2|| : 0.1414
|
||
|
||
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 | 31 | | 0.122878 |
|
||
| 1 2 | 2 1 | 32 | | 0.029850 |
|
||
| 5 6 | 2 1 | 82 | | 0.055190 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 6 5 | 16 15 1 1 | 97 101 | (-) 37913 | 0.622859 |
|
||
| 4 1 7 5 | 4 15 1 1 | 112 101 | (+) 37928 | -0.301596 |
|
||
| 4 1 7 5 | 4 15 1 1 | 112 101 | (-) 37928 | 0.350013 |
|
||
| 4 3 5 5 | 8 10 1 1 | 54 76 | (-) 49158 | -0.497070 |
|
||
| 7 1 2 7 | 14 8 1 1 | 30 97 | (-) 50898 | 0.224224 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9580
|
||
|
||
|
||
Printed all single excitations greater than 0.028009
|
||
|
||
|
||
Printed all double excitations greater than 0.198029
|
||
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= 0.876326
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.381323 10.376329
|
||
2 0.857344 23.329519
|
||
3 0.894823 24.349384
|
||
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= 0.894823
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.381371 10.377645
|
||
2 0.855907 23.290403
|
||
3 0.893469 24.312539
|
||
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= 0.893469
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.381363 10.377409
|
||
2 0.856012 23.293282
|
||
3 0.893567 24.315200
|
||
|
||
Converged root to diff. -0.000098 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -196.821316603472184
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.3774 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4624 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4303 % / 1.1073 %
|
||
|
||
||T1||/||T2|| : 8.0022
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 81 | | 0.985263 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | 0.041118 |
|
||
| 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | -0.049263 |
|
||
| 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | -0.053496 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9888
|
||
|
||
|
||
Printed all single excitations greater than 0.198456
|
||
|
||
|
||
Printed all double excitations greater than 0.024800
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.2933 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0755 %
|
||
|
||
Double Excitation Contribution (+/-): 87.8378 % / 12.0867 %
|
||
|
||
||T1||/||T2|| : 0.0275
|
||
|
||
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 | 31 | | -0.010308 |
|
||
| 2 1 | 1 2 | 16 | | -0.010101 |
|
||
| 5 6 | 1 1 | 81 | | -0.009159 |
|
||
| 5 6 | 2 1 | 82 | | -0.020720 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 5 | 8 17 2 1 | 23 103 | (+) 38071 | 0.217005 |
|
||
| 1 1 6 5 | 16 15 1 1 | 97 101 | (-) 37913 | 0.233682 |
|
||
| 4 1 7 5 | 4 15 1 1 | 112 101 | (+) 37928 | 0.898674 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9540
|
||
|
||
|
||
Printed all single excitations greater than 0.005496
|
||
|
||
|
||
Printed all double excitations greater than 0.199924
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.3152 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.3194 %
|
||
|
||
Double Excitation Contribution (+/-): 11.6901 % / 85.9906 %
|
||
|
||
||T1||/||T2|| : 0.1541
|
||
|
||
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 | 31 | | 0.129926 |
|
||
| 1 2 | 2 1 | 32 | | 0.031887 |
|
||
| 5 6 | 2 1 | 82 | | 0.068169 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 6 5 | 16 15 1 1 | 97 101 | (-) 37913 | 0.619326 |
|
||
| 4 1 7 5 | 4 15 1 1 | 112 101 | (+) 37928 | -0.327451 |
|
||
| 4 1 7 5 | 4 15 1 1 | 112 101 | (-) 37928 | 0.340952 |
|
||
| 4 3 5 5 | 8 10 1 1 | 54 76 | (-) 49158 | -0.490808 |
|
||
| 7 1 2 7 | 14 8 1 1 | 30 97 | (-) 50898 | 0.212433 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9569
|
||
|
||
|
||
Printed all single excitations greater than 0.030459
|
||
|
||
|
||
Printed all double excitations greater than 0.197667
|
||
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= 0.856012
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.381268 10.374835
|
||
2 0.858900 23.371848
|
||
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= 0.858900
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.381286 10.375325
|
||
2 0.858680 23.365874
|
||
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= 0.858680
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.381285 10.375288
|
||
2 0.858697 23.366328
|
||
|
||
Converged root to diff. -0.000017 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -196.856187006865525
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.3753 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4715 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4276 % / 1.1009 %
|
||
|
||
||T1||/||T2|| : 8.0263
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 81 | | 0.985312 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | 0.040892 |
|
||
| 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | -0.049028 |
|
||
| 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | -0.053267 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9888
|
||
|
||
|
||
Printed all single excitations greater than 0.198466
|
||
|
||
|
||
Printed all double excitations greater than 0.024727
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.3663 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0762 %
|
||
|
||
Double Excitation Contribution (+/-): 87.5307 % / 12.3930 %
|
||
|
||
||T1||/||T2|| : 0.0276
|
||
|
||
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 | 31 | | -0.009901 |
|
||
| 2 1 | 1 2 | 16 | | -0.010282 |
|
||
| 5 6 | 1 1 | 81 | | -0.009028 |
|
||
| 5 6 | 2 1 | 82 | | -0.021063 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 5 | 8 17 2 1 | 23 103 | (+) 38071 | 0.217059 |
|
||
| 1 1 6 5 | 16 15 1 1 | 97 101 | (-) 37913 | 0.236768 |
|
||
| 4 1 7 5 | 4 15 1 1 | 112 101 | (+) 37928 | 0.896894 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9531
|
||
|
||
|
||
Printed all single excitations greater than 0.005522
|
||
|
||
|
||
Printed all double excitations greater than 0.199924
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.381285
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.380203 10.345852
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.380203
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.380198 10.345721
|
||
|
||
Converged root to diff. 0.000005 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -197.334685535786974
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.3457 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5617 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4006 % / 1.0377 %
|
||
|
||
||T1||/||T2|| : 8.2780
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 81 | | 0.985784 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | 0.038459 |
|
||
| 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | -0.046565 |
|
||
| 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | -0.050865 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9889
|
||
|
||
|
||
Printed all single excitations greater than 0.198556
|
||
|
||
|
||
Printed all double excitations greater than 0.023986
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 52664
|
||
Converging for 3 roots.
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.137004
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3941535948 10.7254649071
|
||
2 0.8524731057 23.1969732084
|
||
3 0.9793910870 26.6505871599
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -197.320730209332140
|
||
@@ 3 2 -196.862410698458120
|
||
@@ 3 3 -196.735492717187157
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.7255 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9263 %
|
||
|
||
Double Excitation Contribution : 5.0737 %
|
||
|
||
||T1||/||T2|| : 4.3254
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 89 | | 0.970231 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 15 25 1 1 | 53 109 | 12581 | 0.049952 |
|
||
| 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | 0.100470 |
|
||
| 5 5 7 5 | 24 24 1 1 | 112 108 | 12524 | -0.047320 |
|
||
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | 0.121823 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9854
|
||
|
||
Printed all single excitations greater than 0.194860
|
||
|
||
Printed all double excitations greater than 0.045050
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.1970 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1612 %
|
||
|
||
Double Excitation Contribution : 99.8388 %
|
||
|
||
||T1||/||T2|| : 0.0402
|
||
|
||
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 | 39 | | 0.037291 |
|
||
| 1 3 | 2 1 | 40 | | 0.009962 |
|
||
| 5 7 | 1 1 | 89 | | 0.008145 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | -0.588434 |
|
||
| 7 1 2 6 | 6 16 1 1 | 22 97 | 50890 | 0.745194 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9503
|
||
|
||
Printed all single excitations greater than 0.008030
|
||
|
||
Printed all double excitations greater than 0.199839
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.6506 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 30.6462 %
|
||
|
||
Double Excitation Contribution : 69.3538 %
|
||
|
||
||T1||/||T2|| : 0.6647
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 2 1 | 90 | | 0.537976 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | -0.394626 |
|
||
| 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | -0.570698 |
|
||
| 6 2 3 5 | 15 10 1 1 | 46 76 | 49150 | 0.167053 |
|
||
| 7 1 2 6 | 6 16 1 1 | 22 97 | 50890 | -0.343126 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9573
|
||
|
||
Printed all single excitations greater than 0.110718
|
||
|
||
Printed all double excitations greater than 0.166558
|
||
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= 0.979391
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.393687 10.712773
|
||
2 0.867613 23.608955
|
||
3 0.986857 26.853743
|
||
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= 0.986857
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.393705 10.713268
|
||
2 0.866941 23.590664
|
||
3 0.986583 26.846300
|
||
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= 0.986583
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.393704 10.713241
|
||
2 0.866965 23.591327
|
||
3 0.986594 26.846577
|
||
|
||
Converged root to diff. -0.000010 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -196.728290237624748
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.7132 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0582 %
|
||
|
||
Double Excitation Contribution : 4.9418 %
|
||
|
||
||T1||/||T2|| : 4.3858
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 89 | | 0.970910 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 15 25 1 1 | 53 109 | 12581 | 0.049480 |
|
||
| 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | 0.098005 |
|
||
| 5 5 7 5 | 24 24 1 1 | 112 108 | 12524 | -0.046707 |
|
||
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | 0.119479 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9855
|
||
|
||
Printed all single excitations greater than 0.194996
|
||
|
||
Printed all double excitations greater than 0.044461
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.5913 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1654 %
|
||
|
||
Double Excitation Contribution : 99.8346 %
|
||
|
||
||T1||/||T2|| : 0.0407
|
||
|
||
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 | 39 | | 0.037949 |
|
||
| 1 3 | 2 1 | 40 | | 0.010322 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | -0.581876 |
|
||
| 7 1 2 6 | 6 16 1 1 | 22 97 | 50890 | 0.747420 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9480
|
||
|
||
Printed all single excitations greater than 0.008134
|
||
|
||
Printed all double excitations greater than 0.199835
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.8466 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 48.8063 %
|
||
|
||
Double Excitation Contribution : 51.1937 %
|
||
|
||
||T1||/||T2|| : 0.9764
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 2 1 | 90 | | 0.683877 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | -0.333204 |
|
||
| 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | -0.494852 |
|
||
| 7 1 2 6 | 6 16 1 1 | 22 97 | 50890 | -0.287510 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9520
|
||
|
||
Printed all single excitations greater than 0.139723
|
||
|
||
Printed all double excitations greater than 0.143100
|
||
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= 0.866965
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.393398 10.704915
|
||
2 0.877265 23.871606
|
||
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= 0.877265
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.393421 10.705537
|
||
2 0.876416 23.848503
|
||
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= 0.876416
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.393418 10.705459
|
||
2 0.876485 23.850381
|
||
|
||
Converged root to diff. -0.000069 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -196.838398395174920
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.7055 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1411 %
|
||
|
||
Double Excitation Contribution : 4.8589 %
|
||
|
||
||T1||/||T2|| : 4.4250
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 89 | | 0.971338 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 15 25 1 1 | 53 109 | 12581 | 0.049169 |
|
||
| 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | 0.096456 |
|
||
| 5 5 7 5 | 24 24 1 1 | 112 108 | 12524 | -0.046311 |
|
||
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | 0.117992 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9855
|
||
|
||
Printed all single excitations greater than 0.195081
|
||
|
||
Printed all double excitations greater than 0.044086
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.8504 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1684 %
|
||
|
||
Double Excitation Contribution : 99.8316 %
|
||
|
||
||T1||/||T2|| : 0.0411
|
||
|
||
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 | 39 | | 0.038395 |
|
||
| 1 3 | 2 1 | 40 | | 0.010551 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | -0.577601 |
|
||
| 7 1 2 6 | 6 16 1 1 | 22 97 | 50890 | 0.748870 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9466
|
||
|
||
Printed all single excitations greater than 0.008207
|
||
|
||
Printed all double excitations greater than 0.199832
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.393418
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.392469 10.679634
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.392469
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.392467 10.679570
|
||
|
||
Converged root to diff. 0.000002 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -197.322416813777636
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6796 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4171 %
|
||
|
||
Double Excitation Contribution : 4.5829 %
|
||
|
||
||T1||/||T2|| : 4.5629
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 89 | | 0.972765 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 15 25 1 1 | 53 109 | 12581 | 0.048059 |
|
||
| 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | 0.091321 |
|
||
| 5 5 7 5 | 24 24 1 1 | 112 108 | 12524 | -0.044906 |
|
||
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | 0.112985 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9857
|
||
|
||
Printed all single excitations greater than 0.195363
|
||
|
||
Printed all double excitations greater than 0.042815
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 105212
|
||
Converging for 3 roots.
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.108694
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3820573470 10.3963092598
|
||
2 0.8376199056 22.7927970728
|
||
3 0.8763260952 23.8460460689
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -197.332826457164202
|
||
@@ 3 2 -196.877263898592389
|
||
@@ 3 3 -196.838557709006039
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.3963 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4023 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4485 % / 1.1492 %
|
||
|
||
||T1||/||T2|| : 7.8479
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 89 | | 0.984956 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | -0.050882 |
|
||
| 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | -0.055064 |
|
||
| 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | -0.042745 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9887
|
||
|
||
|
||
Printed all single excitations greater than 0.198396
|
||
|
||
|
||
Printed all double excitations greater than 0.025280
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.7928 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0751 %
|
||
|
||
Double Excitation Contribution (+/-): 89.7116 % / 10.2133 %
|
||
|
||
||T1||/||T2|| : 0.0274
|
||
|
||
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 | 39 | | -0.012879 |
|
||
| 3 1 | 1 2 | 16 | | -0.009066 |
|
||
| 5 7 | 1 1 | 89 | | -0.010165 |
|
||
| 5 7 | 2 1 | 90 | | -0.019065 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 7 5 | 7 25 1 1 | 96 111 | (-) 39072 | 0.213989 |
|
||
| 7 1 2 6 | 6 16 1 1 | 22 97 | (+) 50890 | -0.909600 |
|
||
| 7 1 2 6 | 7 16 1 1 | 23 97 | (+) 50891 | -0.216289 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9595
|
||
|
||
|
||
Printed all single excitations greater than 0.005480
|
||
|
||
|
||
Printed all double excitations greater than 0.199925
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.8460 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.9613 %
|
||
|
||
Double Excitation Contribution (+/-): 9.8894 % / 88.1493 %
|
||
|
||
||T1||/||T2|| : 0.1414
|
||
|
||
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 | 39 | | 0.122878 |
|
||
| 1 3 | 2 1 | 40 | | 0.029850 |
|
||
| 5 7 | 2 1 | 90 | | 0.055190 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 5 5 | 15 25 1 1 | 81 111 | (-) 39057 | 0.350013 |
|
||
| 1 1 7 5 | 7 25 1 1 | 96 111 | (-) 39072 | 0.622859 |
|
||
| 6 2 3 5 | 15 10 1 1 | 46 76 | (-) 49150 | 0.224224 |
|
||
| 7 1 2 6 | 6 16 1 1 | 22 97 | (+) 50890 | 0.301596 |
|
||
| 7 1 2 6 | 6 16 1 1 | 22 97 | (-) 50890 | -0.497070 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9580
|
||
|
||
|
||
Printed all single excitations greater than 0.028009
|
||
|
||
|
||
Printed all double excitations greater than 0.198029
|
||
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= 0.876326
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.381323 10.376329
|
||
2 0.857344 23.329519
|
||
3 0.894823 24.349384
|
||
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= 0.894823
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.381371 10.377645
|
||
2 0.855907 23.290403
|
||
3 0.893469 24.312539
|
||
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= 0.893469
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.381363 10.377409
|
||
2 0.856012 23.293282
|
||
3 0.893567 24.315200
|
||
|
||
Converged root to diff. -0.000098 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -196.821316603472212
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.3774 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4624 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4303 % / 1.1073 %
|
||
|
||
||T1||/||T2|| : 8.0022
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 89 | | 0.985263 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | -0.049263 |
|
||
| 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | -0.053496 |
|
||
| 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | -0.041118 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9888
|
||
|
||
|
||
Printed all single excitations greater than 0.198456
|
||
|
||
|
||
Printed all double excitations greater than 0.024800
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.2933 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0755 %
|
||
|
||
Double Excitation Contribution (+/-): 87.8378 % / 12.0867 %
|
||
|
||
||T1||/||T2|| : 0.0275
|
||
|
||
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 | 39 | | -0.010308 |
|
||
| 3 1 | 1 2 | 16 | | -0.010101 |
|
||
| 5 7 | 1 1 | 89 | | -0.009159 |
|
||
| 5 7 | 2 1 | 90 | | -0.020720 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 7 5 | 7 25 1 1 | 96 111 | (-) 39072 | 0.233682 |
|
||
| 7 1 2 6 | 6 16 1 1 | 22 97 | (+) 50890 | -0.898674 |
|
||
| 7 1 2 6 | 7 16 1 1 | 23 97 | (+) 50891 | -0.217005 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9540
|
||
|
||
|
||
Printed all single excitations greater than 0.005496
|
||
|
||
|
||
Printed all double excitations greater than 0.199924
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.3152 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.3194 %
|
||
|
||
Double Excitation Contribution (+/-): 11.6901 % / 85.9906 %
|
||
|
||
||T1||/||T2|| : 0.1541
|
||
|
||
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 | 39 | | 0.129926 |
|
||
| 1 3 | 2 1 | 40 | | 0.031887 |
|
||
| 5 7 | 2 1 | 90 | | 0.068169 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 5 5 | 15 25 1 1 | 81 111 | (-) 39057 | 0.340952 |
|
||
| 1 1 7 5 | 7 25 1 1 | 96 111 | (-) 39072 | 0.619326 |
|
||
| 6 2 3 5 | 15 10 1 1 | 46 76 | (-) 49150 | 0.212433 |
|
||
| 7 1 2 6 | 6 16 1 1 | 22 97 | (+) 50890 | 0.327451 |
|
||
| 7 1 2 6 | 6 16 1 1 | 22 97 | (-) 50890 | -0.490808 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9569
|
||
|
||
|
||
Printed all single excitations greater than 0.030459
|
||
|
||
|
||
Printed all double excitations greater than 0.197667
|
||
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= 0.856012
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.381268 10.374835
|
||
2 0.858900 23.371848
|
||
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= 0.858900
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.381286 10.375325
|
||
2 0.858680 23.365874
|
||
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= 0.858680
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.381285 10.375288
|
||
2 0.858697 23.366328
|
||
|
||
Converged root to diff. -0.000017 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -196.856187006865667
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.3753 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4715 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4276 % / 1.1009 %
|
||
|
||
||T1||/||T2|| : 8.0263
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 89 | | 0.985312 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | -0.049028 |
|
||
| 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | -0.053267 |
|
||
| 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | -0.040892 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9888
|
||
|
||
|
||
Printed all single excitations greater than 0.198466
|
||
|
||
|
||
Printed all double excitations greater than 0.024727
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.3663 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0762 %
|
||
|
||
Double Excitation Contribution (+/-): 87.5307 % / 12.3930 %
|
||
|
||
||T1||/||T2|| : 0.0276
|
||
|
||
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 | 39 | | -0.009901 |
|
||
| 3 1 | 1 2 | 16 | | -0.010282 |
|
||
| 5 7 | 1 1 | 89 | | -0.009028 |
|
||
| 5 7 | 2 1 | 90 | | -0.021063 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 7 5 | 7 25 1 1 | 96 111 | (-) 39072 | 0.236768 |
|
||
| 7 1 2 6 | 6 16 1 1 | 22 97 | (+) 50890 | -0.896894 |
|
||
| 7 1 2 6 | 7 16 1 1 | 23 97 | (+) 50891 | -0.217059 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9531
|
||
|
||
|
||
Printed all single excitations greater than 0.005522
|
||
|
||
|
||
Printed all double excitations greater than 0.199924
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.381285
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.380203 10.345852
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.380203
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.380198 10.345721
|
||
|
||
Converged root to diff. 0.000005 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -197.334685535787003
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.3457 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5617 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4006 % / 1.0377 %
|
||
|
||
||T1||/||T2|| : 8.2780
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 89 | | 0.985784 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | -0.046565 |
|
||
| 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | -0.050865 |
|
||
| 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | -0.038459 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9889
|
||
|
||
|
||
Printed all single excitations greater than 0.198556
|
||
|
||
|
||
Printed all double excitations greater than 0.023986
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 50936
|
||
Converging for 3 roots.
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.109504
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6696283829 18.2215152042
|
||
2 0.6700479343 18.2329317798
|
||
3 0.8474019588 23.0589802802
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -197.045255421306479
|
||
@@ 4 2 -197.044835869859639
|
||
@@ 4 3 -196.867481845411930
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2215 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0810 %
|
||
|
||
Double Excitation Contribution : 3.9190 %
|
||
|
||
||T1||/||T2|| : 4.9515
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 70 | | -0.690775 |
|
||
| 7 6 | 1 1 | 55 | | 0.690775 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | 0.064942 |
|
||
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | 0.064942 |
|
||
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.064942 |
|
||
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | -0.064942 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9855
|
||
|
||
Printed all single excitations greater than 0.196042
|
||
|
||
Printed all double excitations greater than 0.039593
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2329 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6439 %
|
||
|
||
Double Excitation Contribution : 4.3561 %
|
||
|
||
||T1||/||T2|| : 4.6858
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 70 | | 0.689600 |
|
||
| 7 6 | 1 1 | 55 | | 0.689600 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | 0.074133 |
|
||
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | 0.066012 |
|
||
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | 0.074133 |
|
||
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | 0.066012 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
Printed all single excitations greater than 0.195595
|
||
|
||
Printed all double excitations greater than 0.041742
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.0590 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0423 %
|
||
|
||
Double Excitation Contribution : 99.9577 %
|
||
|
||
||T1||/||T2|| : 0.0206
|
||
|
||
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 | 32 | | 0.013514 |
|
||
| 3 2 | 1 1 | 17 | | 0.013514 |
|
||
| 6 7 | 1 1 | 70 | | 0.005085 |
|
||
| 7 6 | 1 1 | 55 | | 0.005085 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 6 6 | 1 9 1 1 | 82 90 | 35790 | 0.841270 |
|
||
| 6 1 3 5 | 8 8 1 1 | 39 94 | 46691 | -0.309397 |
|
||
| 3 2 6 6 | 15 6 1 1 | 69 119 | 48821 | -0.309397 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9485
|
||
|
||
Printed all single excitations greater than 0.004114
|
||
|
||
Printed all double excitations greater than 0.199958
|
||
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= 0.847402
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.669246 18.211098
|
||
2 0.669756 18.224984
|
||
3 0.867697 23.611245
|
||
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= 0.867697
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.669268 18.211711
|
||
2 0.669777 18.225571
|
||
3 0.866268 23.572348
|
||
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= 0.866268
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.669272 18.211805
|
||
2 0.669775 18.225518
|
||
3 0.866369 23.575108
|
||
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= 0.866369
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.669272 18.211810
|
||
2 0.669776 18.225522
|
||
3 0.866362 23.574913
|
||
|
||
Converged root to diff. 0.000007 for root 3 in 5 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -196.848521681204033
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2118 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1750 %
|
||
|
||
Double Excitation Contribution : 3.8250 %
|
||
|
||
||T1||/||T2|| : 5.0143
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 70 | | -0.691115 |
|
||
| 7 6 | 1 1 | 55 | | 0.691115 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | 0.063750 |
|
||
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | 0.063750 |
|
||
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.063750 |
|
||
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | -0.063750 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9857
|
||
|
||
Printed all single excitations greater than 0.196138
|
||
|
||
Printed all double excitations greater than 0.039115
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2255 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7483 %
|
||
|
||
Double Excitation Contribution : 4.2517 %
|
||
|
||
||T1||/||T2|| : 4.7455
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 70 | | 0.689979 |
|
||
| 7 6 | 1 1 | 55 | | 0.689979 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | 0.072965 |
|
||
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | 0.064962 |
|
||
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | 0.072965 |
|
||
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | 0.064962 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9855
|
||
|
||
Printed all single excitations greater than 0.195702
|
||
|
||
Printed all double excitations greater than 0.041239
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.5749 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0447 %
|
||
|
||
Double Excitation Contribution : 99.9553 %
|
||
|
||
||T1||/||T2|| : 0.0211
|
||
|
||
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 | 32 | | 0.014146 |
|
||
| 3 2 | 1 1 | 17 | | 0.014146 |
|
||
| 6 7 | 1 1 | 70 | | 0.004492 |
|
||
| 7 6 | 1 1 | 55 | | 0.004492 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 6 6 | 1 9 1 1 | 82 90 | 35790 | 0.839537 |
|
||
| 6 1 3 5 | 8 8 1 1 | 39 94 | 46691 | -0.310280 |
|
||
| 3 2 6 6 | 15 6 1 1 | 69 119 | 48821 | -0.310280 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9475
|
||
|
||
Printed all single excitations greater than 0.004229
|
||
|
||
Printed all double excitations greater than 0.199955
|
||
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= 0.669776
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.669027 18.205158
|
||
2 0.669587 18.220393
|
||
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= 0.669587
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.669027 18.205151
|
||
2 0.669587 18.220386
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -197.045296901247269
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2052 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2374 %
|
||
|
||
Double Excitation Contribution : 3.7626 %
|
||
|
||
||T1||/||T2|| : 5.0574
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 70 | | -0.691342 |
|
||
| 7 6 | 1 1 | 55 | | 0.691342 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | 0.062933 |
|
||
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | 0.062933 |
|
||
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.062933 |
|
||
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | -0.062933 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9858
|
||
|
||
Printed all single excitations greater than 0.196201
|
||
|
||
Printed all double excitations greater than 0.038795
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2204 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8192 %
|
||
|
||
Double Excitation Contribution : 4.1808 %
|
||
|
||
||T1||/||T2|| : 4.7874
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 70 | | 0.690236 |
|
||
| 7 6 | 1 1 | 55 | | 0.690236 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | 0.072145 |
|
||
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | 0.064208 |
|
||
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | 0.072145 |
|
||
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | 0.064208 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9857
|
||
|
||
Printed all single excitations greater than 0.195775
|
||
|
||
Printed all double excitations greater than 0.040894
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.669027
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.669026 18.205128
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -197.045857643388388
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2051 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2374 %
|
||
|
||
Double Excitation Contribution : 3.7626 %
|
||
|
||
||T1||/||T2|| : 5.0574
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 70 | | -0.691342 |
|
||
| 7 6 | 1 1 | 55 | | 0.691342 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | 0.062933 |
|
||
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | 0.062933 |
|
||
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.062933 |
|
||
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | -0.062933 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9858
|
||
|
||
Printed all single excitations greater than 0.196201
|
||
|
||
Printed all double excitations greater than 0.038795
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 101788
|
||
Converging for 3 roots.
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.200277
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6552154366 17.8293189843
|
||
2 0.6693433820 18.2137599364
|
||
3 0.7880250088 21.4432512814
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -197.059668367625278
|
||
@@ 4 2 -197.045540422161963
|
||
@@ 4 3 -196.926858795380411
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8293 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8620 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2442 % / 0.8937 %
|
||
|
||
||T1||/||T2|| : 9.3206
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 70 | | 0.699786 |
|
||
| 7 6 | 1 1 | 55 | | 0.699786 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | -0.031796 |
|
||
| 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | -0.026721 |
|
||
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | -0.031796 |
|
||
| 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | -0.026721 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9914
|
||
|
||
|
||
Printed all single excitations greater than 0.198859
|
||
|
||
|
||
Printed all double excitations greater than 0.021335
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2138 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7038 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2526 % / 1.0435 %
|
||
|
||
||T1||/||T2|| : 8.7263
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 70 | | 0.700202 |
|
||
| 7 6 | 1 1 | 55 | | -0.700202 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.036642 |
|
||
| 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | 0.026995 |
|
||
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | -0.036642 |
|
||
| 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | -0.026995 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9923
|
||
|
||
|
||
Printed all single excitations greater than 0.198700
|
||
|
||
|
||
Printed all double excitations greater than 0.022770
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.4433 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0372 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0844 % / 99.8784 %
|
||
|
||
||T1||/||T2|| : 0.0193
|
||
|
||
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 | 32 | | 0.009017 |
|
||
| 3 2 | 1 1 | 17 | | -0.009017 |
|
||
| 6 7 | 1 1 | 70 | | 0.009810 |
|
||
| 7 6 | 1 1 | 55 | | -0.009810 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 6 6 | 1 9 1 1 | 82 90 | (-) 35790 | -0.846974 |
|
||
| 6 1 3 5 | 8 8 1 1 | 39 94 | (-) 46691 | -0.306210 |
|
||
| 3 2 6 6 | 15 6 1 1 | 69 119 | (-) 48821 | 0.306210 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9514
|
||
|
||
|
||
Printed all single excitations greater than 0.003856
|
||
|
||
|
||
Printed all double excitations greater than 0.199963
|
||
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= 0.788025
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.654526 17.810558
|
||
2 0.668833 18.199883
|
||
3 0.822682 22.386329
|
||
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= 0.822682
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.654572 17.811813
|
||
2 0.668873 18.200954
|
||
3 0.820184 22.318340
|
||
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= 0.820184
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.654564 17.811606
|
||
2 0.668865 18.200754
|
||
3 0.820366 22.323296
|
||
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= 0.820366
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.654565 17.811621
|
||
2 0.668866 18.200768
|
||
3 0.820353 22.322935
|
||
|
||
Converged root to diff. 0.000013 for root 3 in 5 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -196.894531005787769
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8116 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9039 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2389 % / 0.8571 %
|
||
|
||
||T1||/||T2|| : 9.4991
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 70 | | 0.699938 |
|
||
| 7 6 | 1 1 | 55 | | 0.699938 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | -0.030789 |
|
||
| 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | -0.025808 |
|
||
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | -0.030789 |
|
||
| 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | -0.025808 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9915
|
||
|
||
|
||
Printed all single excitations greater than 0.198901
|
||
|
||
|
||
Printed all double excitations greater than 0.020939
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2008 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7563 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2467 % / 0.9970 %
|
||
|
||
||T1||/||T2|| : 8.9110
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 70 | | 0.700392 |
|
||
| 7 6 | 1 1 | 55 | | -0.700392 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.035630 |
|
||
| 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | 0.026239 |
|
||
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | -0.035630 |
|
||
| 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | -0.026239 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9925
|
||
|
||
|
||
Printed all single excitations greater than 0.198752
|
||
|
||
|
||
Printed all double excitations greater than 0.022304
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.3229 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0303 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0966 % / 99.8731 %
|
||
|
||
||T1||/||T2|| : 0.0174
|
||
|
||
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 | 32 | | 0.009714 |
|
||
| 3 2 | 1 1 | 17 | | -0.009714 |
|
||
| 6 7 | 1 1 | 70 | | 0.006986 |
|
||
| 7 6 | 1 1 | 55 | | -0.006986 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 6 6 | 1 9 1 1 | 82 90 | (-) 35790 | -0.844526 |
|
||
| 6 1 3 5 | 8 8 1 1 | 39 94 | (-) 46691 | -0.307814 |
|
||
| 3 2 6 6 | 15 6 1 1 | 69 119 | (-) 48821 | 0.307814 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9503
|
||
|
||
|
||
Printed all single excitations greater than 0.003483
|
||
|
||
|
||
Printed all double excitations greater than 0.199970
|
||
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= 0.668866
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.654366 17.806195
|
||
2 0.668713 18.196594
|
||
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= 0.668713
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.654365 17.806184
|
||
2 0.668712 18.196582
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -197.046171684496500
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8062 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9169 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2370 % / 0.8460 %
|
||
|
||
||T1||/||T2|| : 9.5567
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 70 | | 0.699987 |
|
||
| 7 6 | 1 1 | 55 | | 0.699987 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | -0.030466 |
|
||
| 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | -0.025511 |
|
||
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | -0.030466 |
|
||
| 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | -0.025511 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9915
|
||
|
||
|
||
Printed all single excitations greater than 0.198914
|
||
|
||
|
||
Printed all double excitations greater than 0.020814
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1966 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7728 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2446 % / 0.9825 %
|
||
|
||
||T1||/||T2|| : 8.9715
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 70 | | 0.700451 |
|
||
| 7 6 | 1 1 | 55 | | -0.700451 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.035292 |
|
||
| 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | 0.025969 |
|
||
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | -0.035292 |
|
||
| 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | -0.025969 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9925
|
||
|
||
|
||
Printed all single excitations greater than 0.198769
|
||
|
||
|
||
Printed all double excitations greater than 0.022156
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.654365
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.654349 17.805753
|
||
|
||
Converged root to diff. 0.000016 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -197.060534401035085
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8058 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9180 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2368 % / 0.8452 %
|
||
|
||
||T1||/||T2|| : 9.5615
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 70 | | 0.699991 |
|
||
| 7 6 | 1 1 | 55 | | 0.699991 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | -0.030448 |
|
||
| 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | -0.025494 |
|
||
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | -0.030448 |
|
||
| 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | -0.025494 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9915
|
||
|
||
|
||
Printed all single excitations greater than 0.198915
|
||
|
||
|
||
Printed all double excitations greater than 0.020804
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54417
|
||
Converging for 3 roots.
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.096052
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4191194356 11.4048199909
|
||
2 0.4402288196 11.9792355506
|
||
3 0.9414705996 25.6187182090
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -197.295764368618222
|
||
@@ 5 2 -197.274654984570191
|
||
@@ 5 3 -196.773413204543544
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4048 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7404 %
|
||
|
||
Double Excitation Contribution : 4.2596 %
|
||
|
||
||T1||/||T2|| : 4.7409
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 114 | | 0.690185 |
|
||
| 3 7 | 1 1 | 129 | | -0.690185 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | 0.053553 |
|
||
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | 0.082633 |
|
||
| 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | -0.053553 |
|
||
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | -0.082633 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9860
|
||
|
||
Printed all single excitations greater than 0.195694
|
||
|
||
Printed all double excitations greater than 0.041278
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9792 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3358 %
|
||
|
||
Double Excitation Contribution : 4.6642 %
|
||
|
||
||T1||/||T2|| : 4.5210
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 114 | | 0.689278 |
|
||
| 3 7 | 1 1 | 129 | | 0.689278 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | 0.064907 |
|
||
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | 0.082879 |
|
||
| 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | 0.064907 |
|
||
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.082879 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9861
|
||
|
||
Printed all single excitations greater than 0.195280
|
||
|
||
Printed all double excitations greater than 0.043194
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.6187 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.9337 %
|
||
|
||
Double Excitation Contribution : 99.0663 %
|
||
|
||
||T1||/||T2|| : 0.0971
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 87 | | 0.064844 |
|
||
| 5 1 | 1 2 | 29 | | -0.068805 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 5 6 | 15 2 1 1 | 81 82 | 29783 | 0.615216 |
|
||
| 2 5 5 6 | 15 3 1 1 | 81 83 | 29899 | 0.286603 |
|
||
| 4 5 6 7 | 8 2 1 1 | 89 90 | 44175 | 0.615216 |
|
||
| 4 5 6 7 | 8 3 1 1 | 89 91 | 44291 | 0.286603 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9645
|
||
|
||
Printed all single excitations greater than 0.019326
|
||
|
||
Printed all double excitations greater than 0.199064
|
||
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= 0.941471
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.418721 11.393967
|
||
2 0.439790 11.967294
|
||
3 0.954913 25.984506
|
||
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= 0.954913
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.418750 11.394769
|
||
2 0.439827 11.968293
|
||
3 0.953812 25.954546
|
||
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= 0.953812
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.418747 11.394681
|
||
2 0.439823 11.968192
|
||
3 0.953903 25.957013
|
||
|
||
Converged root to diff. -0.000091 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -196.760981088294102
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3947 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8163 %
|
||
|
||
Double Excitation Contribution : 4.1837 %
|
||
|
||
||T1||/||T2|| : 4.7856
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 114 | | 0.690459 |
|
||
| 3 7 | 1 1 | 129 | | -0.690459 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | 0.052448 |
|
||
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | 0.081524 |
|
||
| 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | -0.052448 |
|
||
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | -0.081524 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9860
|
||
|
||
Printed all single excitations greater than 0.195772
|
||
|
||
Printed all double excitations greater than 0.040908
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9682 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4288 %
|
||
|
||
Double Excitation Contribution : 4.5712 %
|
||
|
||
||T1||/||T2|| : 4.5690
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 114 | | 0.689613 |
|
||
| 3 7 | 1 1 | 129 | | 0.689613 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | 0.063610 |
|
||
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | 0.081655 |
|
||
| 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | 0.063610 |
|
||
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.081655 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9862
|
||
|
||
Printed all single excitations greater than 0.195375
|
||
|
||
Printed all double excitations greater than 0.042761
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.9570 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.0603 %
|
||
|
||
Double Excitation Contribution : 98.9397 %
|
||
|
||
||T1||/||T2|| : 0.1035
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 87 | | 0.068020 |
|
||
| 5 1 | 1 2 | 29 | | -0.074579 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 5 6 | 15 2 1 1 | 81 82 | 29783 | 0.614023 |
|
||
| 2 5 5 6 | 15 3 1 1 | 81 83 | 29899 | 0.286615 |
|
||
| 4 5 6 7 | 8 2 1 1 | 89 90 | 44175 | 0.614023 |
|
||
| 4 5 6 7 | 8 3 1 1 | 89 91 | 44291 | 0.286615 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9636
|
||
|
||
Printed all single excitations greater than 0.020594
|
||
|
||
Printed all double excitations greater than 0.198937
|
||
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= 0.439823
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.417765 11.367963
|
||
2 0.438756 11.939164
|
||
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= 0.438756
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.417763 11.367903
|
||
2 0.438754 11.939098
|
||
|
||
Converged root to diff. 0.000002 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -197.276130029183946
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3679 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0217 %
|
||
|
||
Double Excitation Contribution : 3.9783 %
|
||
|
||
||T1||/||T2|| : 4.9129
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 114 | | 0.691203 |
|
||
| 3 7 | 1 1 | 129 | | -0.691203 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | 0.049559 |
|
||
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | 0.078501 |
|
||
| 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | -0.049559 |
|
||
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | -0.078501 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9863
|
||
|
||
Printed all single excitations greater than 0.195981
|
||
|
||
Printed all double excitations greater than 0.039891
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9391 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6785 %
|
||
|
||
Double Excitation Contribution : 4.3215 %
|
||
|
||
||T1||/||T2|| : 4.7053
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 114 | | 0.690512 |
|
||
| 3 7 | 1 1 | 129 | | 0.690512 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | 0.060151 |
|
||
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | 0.078320 |
|
||
| 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | 0.060151 |
|
||
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.078320 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9865
|
||
|
||
Printed all single excitations greater than 0.195631
|
||
|
||
Printed all double excitations greater than 0.041577
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.417763
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.417735 11.367138
|
||
|
||
Converged root to diff. 0.000028 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -197.297149165120970
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3671 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0283 %
|
||
|
||
Double Excitation Contribution : 3.9717 %
|
||
|
||
||T1||/||T2|| : 4.9172
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 114 | | 0.691228 |
|
||
| 3 7 | 1 1 | 129 | | -0.691228 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | 0.049481 |
|
||
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | 0.078411 |
|
||
| 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | -0.049481 |
|
||
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | -0.078411 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9863
|
||
|
||
Printed all single excitations greater than 0.195988
|
||
|
||
Printed all double excitations greater than 0.039858
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108691
|
||
Converging for 3 roots.
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.065782
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3923179519 10.6755145218
|
||
2 0.4109144922 11.1815521257
|
||
3 0.9163364133 24.9347822087
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -197.322565852270799
|
||
@@ 5 2 -197.303969311940932
|
||
@@ 5 3 -196.798547390846551
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6755 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8057 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3719 % / 0.8224 %
|
||
|
||
||T1||/||T2|| : 9.0955
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 114 | | 0.698218 |
|
||
| 3 7 | 1 1 | 129 | | 0.698218 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 15 2 1 1 | 15 114 | (+) 16174 | 0.027585 |
|
||
| 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | -0.026664 |
|
||
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | -0.032651 |
|
||
| 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | -0.026664 |
|
||
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | -0.032651 |
|
||
| 2 7 7 6 | 1 1 1 1 | 70 55 | (+) 51824 | -0.027585 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9900
|
||
|
||
|
||
Printed all single excitations greater than 0.198802
|
||
|
||
|
||
Printed all double excitations greater than 0.021857
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1816 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7055 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3211 % / 0.9735 %
|
||
|
||
||T1||/||T2|| : 8.7320
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 114 | | -0.700107 |
|
||
| 3 7 | 1 1 | 129 | | 0.700107 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 15 2 1 1 | 15 114 | (+) 16174 | -0.023440 |
|
||
| 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | 0.033100 |
|
||
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | 0.033004 |
|
||
| 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | -0.033100 |
|
||
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | -0.033004 |
|
||
| 2 7 7 6 | 1 1 1 1 | 70 55 | (+) 51824 | -0.023440 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9929
|
||
|
||
|
||
Printed all single excitations greater than 0.198701
|
||
|
||
|
||
Printed all double excitations greater than 0.022755
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.9348 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.2101 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0647 % / 97.7252 %
|
||
|
||
||T1||/||T2|| : 0.1503
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 87 | | -0.096331 |
|
||
| 1 5 | 2 1 | 88 | | -0.031428 |
|
||
| 5 1 | 1 2 | 29 | | -0.107223 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 5 6 | 15 2 1 1 | 81 82 | (-) 29783 | 0.673804 |
|
||
| 4 5 6 7 | 8 2 1 1 | 89 90 | (-) 44175 | 0.673804 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9643
|
||
|
||
|
||
Printed all single excitations greater than 0.029733
|
||
|
||
|
||
Printed all double excitations greater than 0.197778
|
||
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= 0.916336
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.391860 10.663046
|
||
2 0.410490 11.170006
|
||
3 0.929124 25.282749
|
||
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= 0.929124
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.391895 10.663995
|
||
2 0.410522 11.170866
|
||
3 0.928090 25.254622
|
||
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= 0.928090
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.391889 10.663853
|
||
2 0.410517 11.170724
|
||
3 0.928173 25.256867
|
||
|
||
Converged root to diff. -0.000083 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -196.786710989345352
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6639 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8277 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3644 % / 0.8079 %
|
||
|
||
||T1||/||T2|| : 9.1815
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 114 | | 0.698294 |
|
||
| 3 7 | 1 1 | 129 | | 0.698294 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 15 2 1 1 | 15 114 | (+) 16174 | 0.027056 |
|
||
| 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | -0.026173 |
|
||
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | -0.032168 |
|
||
| 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | -0.026173 |
|
||
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | -0.032168 |
|
||
| 2 7 7 6 | 1 1 1 1 | 70 55 | (+) 51824 | -0.027056 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9900
|
||
|
||
|
||
Printed all single excitations greater than 0.198824
|
||
|
||
|
||
Printed all double excitations greater than 0.021655
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1707 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7292 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3149 % / 0.9559 %
|
||
|
||
||T1||/||T2|| : 8.8143
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 114 | | -0.700191 |
|
||
| 3 7 | 1 1 | 129 | | 0.700191 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 15 2 1 1 | 15 114 | (+) 16174 | -0.022938 |
|
||
| 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | 0.032545 |
|
||
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | 0.032503 |
|
||
| 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | -0.032545 |
|
||
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | -0.032503 |
|
||
| 2 7 7 6 | 1 1 1 1 | 70 55 | (+) 51824 | -0.022938 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9929
|
||
|
||
|
||
Printed all single excitations greater than 0.198725
|
||
|
||
|
||
Printed all double excitations greater than 0.022546
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.2569 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.4097 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0669 % / 97.5234 %
|
||
|
||
||T1||/||T2|| : 0.1571
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 87 | | -0.099015 |
|
||
| 1 5 | 2 1 | 88 | | -0.033355 |
|
||
| 5 1 | 1 2 | 29 | | -0.113268 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 5 6 | 15 2 1 1 | 81 82 | (-) 29783 | 0.672435 |
|
||
| 4 5 6 7 | 8 2 1 1 | 89 90 | (-) 44175 | 0.672435 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9634
|
||
|
||
|
||
Printed all single excitations greater than 0.031046
|
||
|
||
|
||
Printed all double excitations greater than 0.197576
|
||
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= 0.410517
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.390696 10.631371
|
||
2 0.409417 11.140800
|
||
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= 0.409417
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.390692 10.631266
|
||
2 0.409413 11.140694
|
||
|
||
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 -197.305470808641104
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6313 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8890 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3435 % / 0.7674 %
|
||
|
||
||T1||/||T2|| : 9.4345
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 114 | | 0.698513 |
|
||
| 3 7 | 1 1 | 129 | | 0.698513 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 15 2 1 1 | 15 114 | (+) 16174 | 0.025595 |
|
||
| 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | -0.024821 |
|
||
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | -0.030809 |
|
||
| 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | -0.024821 |
|
||
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | -0.030809 |
|
||
| 2 7 7 6 | 1 1 1 1 | 70 55 | (+) 51824 | -0.025595 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9901
|
||
|
||
|
||
Printed all single excitations greater than 0.198886
|
||
|
||
|
||
Printed all double excitations greater than 0.021081
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1407 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7956 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2978 % / 0.9065 %
|
||
|
||
||T1||/||T2|| : 9.0571
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 114 | | -0.700432 |
|
||
| 3 7 | 1 1 | 129 | | 0.700432 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | 0.031003 |
|
||
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | 0.031093 |
|
||
| 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | -0.031003 |
|
||
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | -0.031093 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9925
|
||
|
||
|
||
Printed all single excitations greater than 0.198792
|
||
|
||
|
||
Printed all double excitations greater than 0.021949
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.390692
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.390666 10.630571
|
||
|
||
Converged root to diff. 0.000026 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -197.324217479206368
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6306 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8908 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3430 % / 0.7662 %
|
||
|
||
||T1||/||T2|| : 9.4421
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 114 | | 0.698519 |
|
||
| 3 7 | 1 1 | 129 | | 0.698519 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 15 2 1 1 | 15 114 | (+) 16174 | 0.025560 |
|
||
| 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | -0.024786 |
|
||
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | -0.030772 |
|
||
| 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | -0.024786 |
|
||
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | -0.030772 |
|
||
| 2 7 7 6 | 1 1 1 1 | 70 55 | (+) 51824 | -0.025560 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9901
|
||
|
||
|
||
Printed all single excitations greater than 0.198888
|
||
|
||
|
||
Printed all double excitations greater than 0.021064
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 52664
|
||
Converging for 3 roots.
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.088045
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3908077418 10.6344196147
|
||
2 0.5367071274 14.6045438508
|
||
3 0.9417323510 25.6258408267
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -197.324076062365037
|
||
@@ 6 2 -197.178176676816918
|
||
@@ 6 3 -196.773151453150859
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6344 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8238 %
|
||
|
||
Double Excitation Contribution : 4.1762 %
|
||
|
||
||T1||/||T2|| : 4.7901
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 82 | | 0.956488 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | 0.099905 |
|
||
| 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | 0.078599 |
|
||
| 5 5 2 5 | 16 16 1 1 | 46 100 | 28118 | -0.047244 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9661
|
||
|
||
Printed all single excitations greater than 0.195779
|
||
|
||
Printed all double excitations greater than 0.040872
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6045 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2777 %
|
||
|
||
Double Excitation Contribution : 4.7223 %
|
||
|
||
||T1||/||T2|| : 4.4918
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 83 | | 0.953085 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | 0.107559 |
|
||
| 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | 0.088099 |
|
||
| 2 5 5 5 | 6 17 1 1 | 72 101 | 28260 | -0.044886 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9642
|
||
|
||
Printed all single excitations greater than 0.195221
|
||
|
||
Printed all double excitations greater than 0.043461
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.6258 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1414 %
|
||
|
||
Double Excitation Contribution : 99.8586 %
|
||
|
||
||T1||/||T2|| : 0.0376
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 3 1 | 84 | | 0.026556 |
|
||
| 4 7 | 1 1 | 109 | | -0.026557 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | 0.476702 |
|
||
| 6 5 2 6 | 1 25 1 1 | 57 105 | 14929 | -0.476719 |
|
||
| 4 7 5 5 | 7 11 1 1 | 53 76 | 49157 | -0.476705 |
|
||
| 7 5 2 7 | 13 9 1 1 | 29 97 | 50897 | -0.476705 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9542
|
||
|
||
Printed all single excitations greater than 0.007522
|
||
|
||
Printed all double excitations greater than 0.199859
|
||
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= 0.941732
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.390472 10.625271
|
||
2 0.536400 14.596193
|
||
3 0.955631 26.004041
|
||
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= 0.955631
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.390499 10.626005
|
||
2 0.536428 14.596945
|
||
3 0.954384 25.970119
|
||
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= 0.954384
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.390500 10.626040
|
||
2 0.536424 14.596847
|
||
3 0.954497 25.973178
|
||
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= 0.954497
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.390500 10.626049
|
||
2 0.536425 14.596856
|
||
3 0.954487 25.972902
|
||
|
||
Converged root to diff. 0.000010 for root 3 in 5 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -196.760397175694351
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6260 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8908 %
|
||
|
||
Double Excitation Contribution : 4.1092 %
|
||
|
||
||T1||/||T2|| : 4.8307
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 82 | | 0.956778 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | 0.098554 |
|
||
| 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | 0.077218 |
|
||
| 5 5 2 5 | 16 16 1 1 | 46 100 | 28118 | -0.046857 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9661
|
||
|
||
Printed all single excitations greater than 0.195848
|
||
|
||
Printed all double excitations greater than 0.040542
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5969 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3687 %
|
||
|
||
Double Excitation Contribution : 4.6313 %
|
||
|
||
||T1||/||T2|| : 4.5379
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 83 | | 0.953488 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | 0.106134 |
|
||
| 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | 0.086630 |
|
||
| 2 5 5 5 | 6 17 1 1 | 72 101 | 28260 | -0.044483 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9643
|
||
|
||
Printed all single excitations greater than 0.195314
|
||
|
||
Printed all double excitations greater than 0.043041
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.9729 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1681 %
|
||
|
||
Double Excitation Contribution : 99.8319 %
|
||
|
||
||T1||/||T2|| : 0.0410
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 3 1 | 84 | | 0.028950 |
|
||
| 4 7 | 1 1 | 109 | | -0.028951 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | 0.475918 |
|
||
| 6 5 2 6 | 1 25 1 1 | 57 105 | 14929 | -0.475932 |
|
||
| 4 7 5 5 | 7 11 1 1 | 53 76 | 49157 | -0.475905 |
|
||
| 7 5 2 7 | 13 9 1 1 | 29 97 | 50897 | -0.475918 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9527
|
||
|
||
Printed all single excitations greater than 0.008200
|
||
|
||
Printed all double excitations greater than 0.199832
|
||
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= 0.536425
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.389763 10.605991
|
||
2 0.535718 14.577637
|
||
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= 0.535718
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.389762 10.605952
|
||
2 0.535717 14.577594
|
||
|
||
Converged root to diff. 0.000002 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -197.179167054539278
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6060 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0529 %
|
||
|
||
Double Excitation Contribution : 3.9471 %
|
||
|
||
||T1||/||T2|| : 4.9330
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 82 | | 0.957481 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | 0.095264 |
|
||
| 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | 0.073898 |
|
||
| 5 5 2 5 | 16 16 1 1 | 46 100 | 28118 | -0.045869 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9661
|
||
|
||
Printed all single excitations greater than 0.196013
|
||
|
||
Printed all double excitations greater than 0.039735
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5776 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5889 %
|
||
|
||
Double Excitation Contribution : 4.4111 %
|
||
|
||
||T1||/||T2|| : 4.6551
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 83 | | 0.954466 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | 0.102543 |
|
||
| 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | 0.082995 |
|
||
| 2 5 5 5 | 6 17 1 1 | 72 101 | 28260 | -0.043418 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9645
|
||
|
||
Printed all single excitations greater than 0.195539
|
||
|
||
Printed all double excitations greater than 0.042005
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.389762
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.389564 10.600576
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.389564
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.389564 10.600566
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -197.325320168533523
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6006 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0979 %
|
||
|
||
Double Excitation Contribution : 3.9021 %
|
||
|
||
||T1||/||T2|| : 4.9626
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 82 | | 0.957699 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | 0.094345 |
|
||
| 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | 0.072982 |
|
||
| 5 5 2 5 | 16 16 1 1 | 46 100 | 28118 | -0.045584 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9662
|
||
|
||
Printed all single excitations greater than 0.196059
|
||
|
||
Printed all double excitations greater than 0.039508
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 105212
|
||
Converging for 3 roots.
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.069479
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3751082964 10.2072159724
|
||
2 0.5341261400 14.5343116131
|
||
3 0.8910921912 24.2478519812
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -197.339775507824385
|
||
@@ 6 2 -197.180757664143556
|
||
@@ 6 3 -196.823791612978226
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.2072 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7368 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3392 % / 0.9240 %
|
||
|
||
||T1||/||T2|| : 8.8411
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 82 | | 0.974229 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | -0.045752 |
|
||
| 6 5 1 5 | 15 17 2 1 | 30 101 | (+) 28218 | 0.032638 |
|
||
| 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | -0.040179 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9767
|
||
|
||
|
||
Printed all single excitations greater than 0.198733
|
||
|
||
|
||
Printed all double excitations greater than 0.022478
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5343 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4856 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4102 % / 1.1042 %
|
||
|
||
||T1||/||T2|| : 8.0643
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 83 | | 0.973337 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | -0.050747 |
|
||
| 5 5 2 5 | 26 18 1 1 | 56 102 | (+) 28360 | 0.037795 |
|
||
| 5 5 2 5 | 26 18 1 1 | 56 102 | (-) 28360 | -0.044986 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9764
|
||
|
||
|
||
Printed all single excitations greater than 0.198480
|
||
|
||
|
||
Printed all double excitations greater than 0.024612
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.2479 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3406 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4918 % / 99.1676 %
|
||
|
||
||T1||/||T2|| : 0.0585
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 82 | | 0.025265 |
|
||
| 1 6 | 2 1 | 83 | | -0.031789 |
|
||
| 1 6 | 3 1 | 84 | | 0.028046 |
|
||
| 4 7 | 1 1 | 109 | | 0.028046 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 6 | 1 25 1 1 | 57 105 | (-) 14929 | -0.559001 |
|
||
| 4 7 5 5 | 7 11 1 1 | 53 76 | (-) 49157 | 0.754986 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9411
|
||
|
||
|
||
Printed all single excitations greater than 0.011672
|
||
|
||
|
||
Printed all double excitations greater than 0.199659
|
||
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= 0.891092
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.374659 10.195001
|
||
2 0.533713 14.523079
|
||
3 0.908432 24.719690
|
||
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= 0.908432
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.374697 10.196016
|
||
2 0.533745 14.523929
|
||
3 0.906861 24.676945
|
||
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= 0.906861
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.374690 10.195821
|
||
2 0.533736 14.523706
|
||
3 0.907004 24.680836
|
||
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= 0.907004
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.374690 10.195839
|
||
2 0.533737 14.523726
|
||
3 0.906991 24.680482
|
||
|
||
Converged root to diff. 0.000013 for root 3 in 5 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -196.807892740734246
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1958 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7620 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3322 % / 0.9057 %
|
||
|
||
||T1||/||T2|| : 8.9319
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 82 | | 0.974335 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | -0.044955 |
|
||
| 6 5 1 5 | 15 17 2 1 | 30 101 | (+) 28218 | 0.031844 |
|
||
| 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | -0.039394 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9767
|
||
|
||
|
||
Printed all single excitations greater than 0.198758
|
||
|
||
|
||
Printed all double excitations greater than 0.022253
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5237 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5240 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3984 % / 1.0777 %
|
||
|
||
||T1||/||T2|| : 8.1700
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 83 | | 0.973494 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | -0.049882 |
|
||
| 5 5 2 5 | 26 18 1 1 | 56 102 | (+) 28360 | 0.036929 |
|
||
| 5 5 2 5 | 26 18 1 1 | 56 102 | (-) 28360 | -0.044106 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9765
|
||
|
||
|
||
Printed all single excitations greater than 0.198518
|
||
|
||
|
||
Printed all double excitations greater than 0.024298
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.6805 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3315 %
|
||
|
||
Double Excitation Contribution (+/-): 1.4857 % / 98.1827 %
|
||
|
||
||T1||/||T2|| : 0.0577
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 82 | | 0.023323 |
|
||
| 1 6 | 2 1 | 83 | | -0.030752 |
|
||
| 1 6 | 3 1 | 84 | | 0.028579 |
|
||
| 4 7 | 1 1 | 109 | | 0.028579 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 6 | 1 25 1 1 | 57 105 | (-) 14929 | -0.537832 |
|
||
| 4 7 5 5 | 7 11 1 1 | 53 76 | (-) 49157 | 0.758019 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9311
|
||
|
||
|
||
Printed all single excitations greater than 0.011516
|
||
|
||
|
||
Printed all double excitations greater than 0.199668
|
||
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= 0.533737
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.373960 10.175973
|
||
2 0.533052 14.505090
|
||
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= 0.533052
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.373958 10.175907
|
||
2 0.533049 14.505014
|
||
|
||
Converged root to diff. 0.000003 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -197.181834339586231
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1759 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8075 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3197 % / 0.8728 %
|
||
|
||
||T1||/||T2|| : 9.1025
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 82 | | 0.974529 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | -0.043526 |
|
||
| 6 5 1 5 | 15 17 2 1 | 30 101 | (+) 28218 | 0.030459 |
|
||
| 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | -0.037984 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9767
|
||
|
||
|
||
Printed all single excitations greater than 0.198804
|
||
|
||
|
||
Printed all double excitations greater than 0.021841
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5050 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5915 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3781 % / 1.0304 %
|
||
|
||
||T1||/||T2|| : 8.3664
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 83 | | 0.973772 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | -0.048306 |
|
||
| 5 5 2 5 | 26 18 1 1 | 56 102 | (+) 28360 | 0.035368 |
|
||
| 5 5 2 5 | 26 18 1 1 | 56 102 | (-) 28360 | -0.042517 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9765
|
||
|
||
|
||
Printed all single excitations greater than 0.198586
|
||
|
||
|
||
Printed all double excitations greater than 0.023736
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.373958
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.373714 10.169266
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.373714
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.373713 10.169245
|
||
|
||
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 -197.341170929248790
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1692 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8231 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3154 % / 0.8615 %
|
||
|
||
||T1||/||T2|| : 9.1634
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 82 | | 0.974605 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | -0.043030 |
|
||
| 6 5 1 5 | 15 17 2 1 | 30 101 | (+) 28218 | 0.029981 |
|
||
| 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | -0.037500 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9767
|
||
|
||
|
||
Printed all single excitations greater than 0.198820
|
||
|
||
|
||
Printed all double excitations greater than 0.021697
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 52664
|
||
Converging for 3 roots.
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.088045
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3908077418 10.6344196147
|
||
2 0.5367071274 14.6045438509
|
||
3 0.9417323510 25.6258408268
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -197.324076062363730
|
||
@@ 7 2 -197.178176676815610
|
||
@@ 7 3 -196.773151453148103
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6344 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8238 %
|
||
|
||
Double Excitation Contribution : 4.1762 %
|
||
|
||
||T1||/||T2|| : 4.7901
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 90 | | 0.956488 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 5 | 7 26 2 1 | 22 110 | 38998 | -0.047244 |
|
||
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | 0.099905 |
|
||
| 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | 0.078599 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9661
|
||
|
||
Printed all single excitations greater than 0.195779
|
||
|
||
Printed all double excitations greater than 0.040872
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6045 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2777 %
|
||
|
||
Double Excitation Contribution : 4.7223 %
|
||
|
||
||T1||/||T2|| : 4.4918
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 91 | | 0.953085 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | 0.088099 |
|
||
| 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | 0.107559 |
|
||
| 5 5 3 5 | 10 27 1 1 | 48 111 | 39140 | -0.044886 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9642
|
||
|
||
Printed all single excitations greater than 0.195221
|
||
|
||
Printed all double excitations greater than 0.043461
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.6258 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1414 %
|
||
|
||
Double Excitation Contribution : 99.8586 %
|
||
|
||
||T1||/||T2|| : 0.0376
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 3 1 | 92 | | 0.026557 |
|
||
| 4 6 | 1 1 | 82 | | 0.026556 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 7 | 13 5 2 1 | 41 93 | 13197 | 0.476704 |
|
||
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | -0.476709 |
|
||
| 6 6 3 5 | 14 11 1 1 | 45 76 | 49149 | 0.476706 |
|
||
| 7 5 2 6 | 5 17 1 1 | 21 97 | 50889 | 0.476712 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9542
|
||
|
||
Printed all single excitations greater than 0.007522
|
||
|
||
Printed all double excitations greater than 0.199859
|
||
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= 0.941732
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.390472 10.625271
|
||
2 0.536400 14.596193
|
||
3 0.955631 26.004041
|
||
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= 0.955631
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.390499 10.626005
|
||
2 0.536428 14.596945
|
||
3 0.954384 25.970119
|
||
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= 0.954384
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.390500 10.626040
|
||
2 0.536424 14.596847
|
||
3 0.954497 25.973178
|
||
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= 0.954497
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.390500 10.626049
|
||
2 0.536425 14.596856
|
||
3 0.954487 25.972902
|
||
|
||
Converged root to diff. 0.000010 for root 3 in 5 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -196.760397175695061
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6260 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8908 %
|
||
|
||
Double Excitation Contribution : 4.1092 %
|
||
|
||
||T1||/||T2|| : 4.8307
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 90 | | 0.956778 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 5 | 7 26 2 1 | 22 110 | 38998 | -0.046857 |
|
||
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | 0.098554 |
|
||
| 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | 0.077218 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9661
|
||
|
||
Printed all single excitations greater than 0.195848
|
||
|
||
Printed all double excitations greater than 0.040542
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5969 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3687 %
|
||
|
||
Double Excitation Contribution : 4.6313 %
|
||
|
||
||T1||/||T2|| : 4.5379
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 91 | | 0.953488 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | 0.086630 |
|
||
| 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | 0.106134 |
|
||
| 5 5 3 5 | 10 27 1 1 | 48 111 | 39140 | -0.044483 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9643
|
||
|
||
Printed all single excitations greater than 0.195314
|
||
|
||
Printed all double excitations greater than 0.043041
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.9729 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1681 %
|
||
|
||
Double Excitation Contribution : 99.8319 %
|
||
|
||
||T1||/||T2|| : 0.0410
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 3 1 | 92 | | 0.028951 |
|
||
| 4 6 | 1 1 | 82 | | 0.028951 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 7 | 13 5 2 1 | 41 93 | 13197 | 0.475910 |
|
||
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | -0.475915 |
|
||
| 6 6 3 5 | 14 11 1 1 | 45 76 | 49149 | 0.475917 |
|
||
| 7 5 2 6 | 5 17 1 1 | 21 97 | 50889 | 0.475932 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9527
|
||
|
||
Printed all single excitations greater than 0.008200
|
||
|
||
Printed all double excitations greater than 0.199832
|
||
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= 0.536425
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.389763 10.605991
|
||
2 0.535718 14.577637
|
||
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= 0.535718
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.389762 10.605952
|
||
2 0.535717 14.577594
|
||
|
||
Converged root to diff. 0.000002 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -197.179167054539306
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6060 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0529 %
|
||
|
||
Double Excitation Contribution : 3.9471 %
|
||
|
||
||T1||/||T2|| : 4.9330
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 90 | | 0.957481 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 5 | 7 26 2 1 | 22 110 | 38998 | -0.045869 |
|
||
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | 0.095264 |
|
||
| 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | 0.073898 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9661
|
||
|
||
Printed all single excitations greater than 0.196013
|
||
|
||
Printed all double excitations greater than 0.039735
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5776 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5889 %
|
||
|
||
Double Excitation Contribution : 4.4111 %
|
||
|
||
||T1||/||T2|| : 4.6551
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 91 | | 0.954466 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | 0.082995 |
|
||
| 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | 0.102543 |
|
||
| 5 5 3 5 | 10 27 1 1 | 48 111 | 39140 | -0.043418 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9645
|
||
|
||
Printed all single excitations greater than 0.195539
|
||
|
||
Printed all double excitations greater than 0.042005
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.389762
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.389564 10.600576
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.389564
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.389564 10.600566
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -197.325320168533551
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6006 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0979 %
|
||
|
||
Double Excitation Contribution : 3.9021 %
|
||
|
||
||T1||/||T2|| : 4.9626
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 90 | | 0.957699 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 5 | 7 26 2 1 | 22 110 | 38998 | -0.045584 |
|
||
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | 0.094345 |
|
||
| 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | 0.072982 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9662
|
||
|
||
Printed all single excitations greater than 0.196059
|
||
|
||
Printed all double excitations greater than 0.039508
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 105212
|
||
Converging for 3 roots.
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.069479
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3751082964 10.2072159727
|
||
2 0.5341261400 14.5343116123
|
||
3 0.8910921912 24.2478519817
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -197.339775507815233
|
||
@@ 7 2 -197.180757664169874
|
||
@@ 7 3 -196.823791612961827
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.2072 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7368 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3392 % / 0.9240 %
|
||
|
||
||T1||/||T2|| : 8.8411
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 90 | | 0.974229 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 1 6 | 15 6 2 1 | 30 60 | (+) 23462 | -0.032638 |
|
||
| 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | -0.045752 |
|
||
| 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | -0.040179 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9767
|
||
|
||
|
||
Printed all single excitations greater than 0.198733
|
||
|
||
|
||
Printed all double excitations greater than 0.022478
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5343 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4856 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4102 % / 1.1042 %
|
||
|
||
||T1||/||T2|| : 8.0643
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 91 | | 0.973337 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 7 7 6 | 6 6 1 1 | 114 60 | (+) 23546 | -0.037795 |
|
||
| 7 5 1 5 | 2 28 2 1 | 17 112 | (-) 39225 | -0.044986 |
|
||
| 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | -0.050747 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9764
|
||
|
||
|
||
Printed all single excitations greater than 0.198480
|
||
|
||
|
||
Printed all double excitations greater than 0.024612
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.2479 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3406 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4918 % / 99.1676 %
|
||
|
||
||T1||/||T2|| : 0.0585
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 90 | | 0.025265 |
|
||
| 1 7 | 2 1 | 91 | | -0.031789 |
|
||
| 1 7 | 3 1 | 92 | | -0.028045 |
|
||
| 4 6 | 1 1 | 82 | | 0.028047 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 7 | 13 5 2 1 | 41 93 | (-) 13197 | -0.559012 |
|
||
| 7 5 2 6 | 5 17 1 1 | 21 97 | (-) 50889 | 0.754975 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9411
|
||
|
||
|
||
Printed all single excitations greater than 0.011672
|
||
|
||
|
||
Printed all double excitations greater than 0.199659
|
||
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= 0.891092
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.374659 10.195001
|
||
2 0.533713 14.523079
|
||
3 0.908432 24.719690
|
||
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= 0.908432
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.374697 10.196016
|
||
2 0.533745 14.523929
|
||
3 0.906861 24.676945
|
||
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= 0.906861
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.374690 10.195821
|
||
2 0.533736 14.523706
|
||
3 0.907004 24.680836
|
||
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= 0.907004
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.374690 10.195839
|
||
2 0.533737 14.523726
|
||
3 0.906991 24.680482
|
||
|
||
Converged root to diff. 0.000013 for root 3 in 5 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -196.807892740560391
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1958 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7620 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3322 % / 0.9057 %
|
||
|
||
||T1||/||T2|| : 8.9319
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 90 | | 0.974335 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 1 6 | 15 6 2 1 | 30 60 | (+) 23462 | -0.031844 |
|
||
| 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | -0.044955 |
|
||
| 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | -0.039394 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9767
|
||
|
||
|
||
Printed all single excitations greater than 0.198758
|
||
|
||
|
||
Printed all double excitations greater than 0.022253
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5237 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5240 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3984 % / 1.0777 %
|
||
|
||
||T1||/||T2|| : 8.1700
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 91 | | 0.973494 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 7 7 6 | 6 6 1 1 | 114 60 | (+) 23546 | -0.036929 |
|
||
| 7 5 1 5 | 2 28 2 1 | 17 112 | (-) 39225 | -0.044106 |
|
||
| 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | -0.049882 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9765
|
||
|
||
|
||
Printed all single excitations greater than 0.198518
|
||
|
||
|
||
Printed all double excitations greater than 0.024298
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.6805 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3315 %
|
||
|
||
Double Excitation Contribution (+/-): 1.4857 % / 98.1827 %
|
||
|
||
||T1||/||T2|| : 0.0577
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 90 | | 0.023323 |
|
||
| 1 7 | 2 1 | 91 | | -0.030752 |
|
||
| 1 7 | 3 1 | 92 | | -0.028579 |
|
||
| 4 6 | 1 1 | 82 | | 0.028579 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 7 | 13 5 2 1 | 41 93 | (-) 13197 | -0.537833 |
|
||
| 7 5 2 6 | 5 17 1 1 | 21 97 | (-) 50889 | 0.758018 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9311
|
||
|
||
|
||
Printed all single excitations greater than 0.011516
|
||
|
||
|
||
Printed all double excitations greater than 0.199668
|
||
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= 0.533737
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.373960 10.175973
|
||
2 0.533052 14.505090
|
||
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= 0.533052
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.373958 10.175907
|
||
2 0.533049 14.505014
|
||
|
||
Converged root to diff. 0.000003 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -197.181834339590409
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1759 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8075 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3197 % / 0.8728 %
|
||
|
||
||T1||/||T2|| : 9.1025
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 90 | | 0.974529 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 1 6 | 15 6 2 1 | 30 60 | (+) 23462 | -0.030459 |
|
||
| 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | -0.043526 |
|
||
| 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | -0.037984 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9767
|
||
|
||
|
||
Printed all single excitations greater than 0.198804
|
||
|
||
|
||
Printed all double excitations greater than 0.021841
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5050 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5915 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3781 % / 1.0304 %
|
||
|
||
||T1||/||T2|| : 8.3664
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 91 | | 0.973772 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 7 7 6 | 6 6 1 1 | 114 60 | (+) 23546 | -0.035368 |
|
||
| 7 5 1 5 | 2 28 2 1 | 17 112 | (-) 39225 | -0.042517 |
|
||
| 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | -0.048306 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9765
|
||
|
||
|
||
Printed all single excitations greater than 0.198586
|
||
|
||
|
||
Printed all double excitations greater than 0.023736
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.373958
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.373714 10.169266
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.373714
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.373713 10.169245
|
||
|
||
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 -197.341170929248420
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1692 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8231 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3154 % / 0.8615 %
|
||
|
||
||T1||/||T2|| : 9.1634
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 90 | | 0.974605 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 1 6 | 15 6 2 1 | 30 60 | (+) 23462 | -0.029981 |
|
||
| 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | -0.043030 |
|
||
| 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | -0.037500 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9767
|
||
|
||
|
||
Printed all single excitations greater than 0.198820
|
||
|
||
|
||
Printed all double excitations greater than 0.021697
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 50936
|
||
Converging for 3 roots.
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.189346
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4193927775 11.4122580021
|
||
2 0.4247656364 11.5584609306
|
||
3 0.8897835285 24.2122414576
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -197.295491026725784
|
||
@@ 8 2 -197.290118167802348
|
||
@@ 8 3 -196.825100275680285
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4123 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6837 %
|
||
|
||
Double Excitation Contribution : 4.3163 %
|
||
|
||
||T1||/||T2|| : 4.7083
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | 0.689981 |
|
||
| 3 6 | 1 1 | 55 | | 0.689981 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | 0.073211 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | 0.064596 |
|
||
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | 0.073211 |
|
||
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | 0.064596 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9855
|
||
|
||
Printed all single excitations greater than 0.195636
|
||
|
||
Printed all double excitations greater than 0.041551
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.5585 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8381 %
|
||
|
||
Double Excitation Contribution : 4.1619 %
|
||
|
||
||T1||/||T2|| : 4.7987
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | 0.690448 |
|
||
| 3 6 | 1 1 | 55 | | -0.690448 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.073494 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | -0.062200 |
|
||
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | 0.073494 |
|
||
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | 0.062199 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9859
|
||
|
||
Printed all single excitations greater than 0.195794
|
||
|
||
Printed all double excitations greater than 0.040801
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.2122 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0118 %
|
||
|
||
Double Excitation Contribution : 99.9882 %
|
||
|
||
||T1||/||T2|| : 0.0109
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | -0.005500 |
|
||
| 2 7 | 2 1 | 71 | | -0.002383 |
|
||
| 2 7 | 3 1 | 72 | | -0.004249 |
|
||
| 3 6 | 1 1 | 55 | | -0.005498 |
|
||
| 3 6 | 2 1 | 56 | | -0.002383 |
|
||
| 3 6 | 3 1 | 57 | | -0.004250 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 8 6 6 | 8 2 1 1 | 89 82 | 21497 | 0.621727 |
|
||
| 1 8 6 6 | 8 3 1 1 | 89 83 | 21613 | 0.289704 |
|
||
| 3 5 5 6 | 15 10 1 1 | 81 90 | 35873 | 0.621822 |
|
||
| 3 5 5 6 | 15 11 1 1 | 81 91 | 35989 | 0.289713 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9701
|
||
|
||
Printed all single excitations greater than 0.002171
|
||
|
||
Printed all double excitations greater than 0.199988
|
||
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= 0.889784
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.418601 11.390726
|
||
2 0.423947 11.536180
|
||
3 0.918824 25.002476
|
||
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= 0.918824
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.418669 11.392573
|
||
2 0.424017 11.538092
|
||
3 0.916319 24.934303
|
||
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= 0.916319
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.418662 11.392378
|
||
2 0.424010 11.537888
|
||
3 0.916537 24.940248
|
||
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= 0.916537
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.418663 11.392395
|
||
2 0.424010 11.537906
|
||
3 0.916518 24.939730
|
||
|
||
Converged root to diff. 0.000019 for root 3 in 5 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -196.798365550794927
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3924 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8337 %
|
||
|
||
Double Excitation Contribution : 4.1663 %
|
||
|
||
||T1||/||T2|| : 4.7960
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | 0.690523 |
|
||
| 3 6 | 1 1 | 55 | | 0.690522 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | 0.071053 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | 0.062433 |
|
||
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | 0.071053 |
|
||
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | 0.062433 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9857
|
||
|
||
Printed all single excitations greater than 0.195789
|
||
|
||
Printed all double excitations greater than 0.040823
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.5379 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9854 %
|
||
|
||
Double Excitation Contribution : 4.0146 %
|
||
|
||
||T1||/||T2|| : 4.8897
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | 0.690980 |
|
||
| 3 6 | 1 1 | 55 | | -0.690980 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.071321 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | -0.060012 |
|
||
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | 0.071321 |
|
||
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | 0.060012 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9860
|
||
|
||
Printed all single excitations greater than 0.195944
|
||
|
||
Printed all double excitations greater than 0.040073
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.9397 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0101 %
|
||
|
||
Double Excitation Contribution : 99.9899 %
|
||
|
||
||T1||/||T2|| : 0.0101
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | -0.004572 |
|
||
| 2 7 | 2 1 | 71 | | -0.002510 |
|
||
| 2 7 | 3 1 | 72 | | -0.004279 |
|
||
| 3 6 | 1 1 | 55 | | -0.004570 |
|
||
| 3 6 | 2 1 | 56 | | -0.002511 |
|
||
| 3 6 | 3 1 | 57 | | -0.004279 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 8 6 6 | 8 2 1 1 | 89 82 | 21497 | 0.619848 |
|
||
| 1 8 6 6 | 8 3 1 1 | 89 83 | 21613 | 0.290582 |
|
||
| 3 5 5 6 | 15 10 1 1 | 81 90 | 35873 | 0.620035 |
|
||
| 3 5 5 6 | 15 11 1 1 | 81 91 | 35989 | 0.290605 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9683
|
||
|
||
Printed all single excitations greater than 0.002014
|
||
|
||
Printed all double excitations greater than 0.199990
|
||
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= 0.424010
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.417741 11.367311
|
||
2 0.423054 11.511893
|
||
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= 0.423054
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.417739 11.367258
|
||
2 0.423052 11.511838
|
||
|
||
Converged root to diff. 0.000002 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -197.291831533247631
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3673 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0268 %
|
||
|
||
Double Excitation Contribution : 3.9732 %
|
||
|
||
||T1||/||T2|| : 4.9161
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | 0.691221 |
|
||
| 3 6 | 1 1 | 55 | | 0.691221 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | 0.068263 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | 0.059652 |
|
||
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | 0.068263 |
|
||
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | 0.059652 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9859
|
||
|
||
Printed all single excitations greater than 0.195987
|
||
|
||
Printed all double excitations greater than 0.039866
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.5118 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1748 %
|
||
|
||
Double Excitation Contribution : 3.8252 %
|
||
|
||
||T1||/||T2|| : 5.0143
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | 0.691666 |
|
||
| 3 6 | 1 1 | 55 | | -0.691665 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.068498 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | -0.057220 |
|
||
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | 0.068498 |
|
||
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | 0.057220 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9863
|
||
|
||
Printed all single excitations greater than 0.196138
|
||
|
||
Printed all double excitations greater than 0.039116
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.417739
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.417728 11.366965
|
||
|
||
Converged root to diff. 0.000011 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -197.297155517316895
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3670 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0268 %
|
||
|
||
Double Excitation Contribution : 3.9732 %
|
||
|
||
||T1||/||T2|| : 4.9161
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | 0.691221 |
|
||
| 3 6 | 1 1 | 55 | | 0.691221 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | 0.068263 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | 0.059652 |
|
||
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | 0.068263 |
|
||
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | 0.059652 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9859
|
||
|
||
Printed all single excitations greater than 0.195987
|
||
|
||
Printed all double excitations greater than 0.039866
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 101788
|
||
Converging for 3 roots.
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.142187
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4111570546 11.1881525829
|
||
2 0.4263318920 11.6010809143
|
||
3 0.8261068083 22.4795097581
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -197.303726749596052
|
||
@@ 8 2 -197.288551912171613
|
||
@@ 8 3 -196.888776995916686
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1882 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6907 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3249 % / 0.9844 %
|
||
|
||
||T1||/||T2|| : 8.6819
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | 0.700055 |
|
||
| 3 6 | 1 1 | 55 | | 0.700055 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 7 6 6 | 11 13 1 1 | 124 67 | (+) 9562 | -0.023753 |
|
||
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | -0.035064 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | (+) 46720 | 0.023753 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | -0.031690 |
|
||
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | -0.035064 |
|
||
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | -0.031690 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9928
|
||
|
||
|
||
Printed all single excitations greater than 0.198686
|
||
|
||
|
||
Printed all double excitations greater than 0.022885
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6011 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6049 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3486 % / 1.0464 %
|
||
|
||
||T1||/||T2|| : 8.4072
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | 0.700404 |
|
||
| 3 6 | 1 1 | 55 | | -0.700404 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 7 6 6 | 11 13 1 1 | 124 67 | (+) 9562 | -0.024064 |
|
||
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.035161 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | (+) 46720 | -0.024064 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.032912 |
|
||
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | -0.035161 |
|
||
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | -0.032912 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9934
|
||
|
||
|
||
Printed all single excitations greater than 0.198600
|
||
|
||
|
||
Printed all double excitations greater than 0.023623
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.4795 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0305 %
|
||
|
||
Double Excitation Contribution (+/-): 98.5950 % / 1.3744 %
|
||
|
||
||T1||/||T2|| : 0.0175
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | 0.012014 |
|
||
| 3 6 | 1 1 | 55 | | -0.012014 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 8 6 6 | 8 2 1 1 | 89 82 | (+) 21497 | 0.967143 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9673
|
||
|
||
|
||
Printed all single excitations greater than 0.003493
|
||
|
||
|
||
Printed all double excitations greater than 0.199969
|
||
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= 0.826107
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.410261 11.163775
|
||
2 0.425506 11.578604
|
||
3 0.858931 23.372689
|
||
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= 0.858931
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.410345 11.166050
|
||
2 0.425583 11.580714
|
||
3 0.855919 23.290729
|
||
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= 0.855919
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.410330 11.165656
|
||
2 0.425569 11.580319
|
||
3 0.856198 23.298340
|
||
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= 0.856198
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.410332 11.165693
|
||
2 0.425570 11.580356
|
||
3 0.856172 23.297634
|
||
|
||
Converged root to diff. 0.000026 for root 3 in 5 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -196.858711474312344
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1657 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7400 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3121 % / 0.9479 %
|
||
|
||
||T1||/||T2|| : 8.8526
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | 0.700231 |
|
||
| 3 6 | 1 1 | 55 | | 0.700231 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 7 6 6 | 11 13 1 1 | 124 67 | (+) 9562 | -0.022713 |
|
||
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | -0.033985 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | (+) 46720 | 0.022713 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | -0.030589 |
|
||
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | -0.033985 |
|
||
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | -0.030589 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9929
|
||
|
||
|
||
Printed all single excitations greater than 0.198736
|
||
|
||
|
||
Printed all double excitations greater than 0.022450
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.5804 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6585 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3346 % / 1.0069 %
|
||
|
||
||T1||/||T2|| : 8.5757
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | 0.700595 |
|
||
| 3 6 | 1 1 | 55 | | -0.700595 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.034051 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.031795 |
|
||
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | -0.034051 |
|
||
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | -0.031795 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9930
|
||
|
||
|
||
Printed all single excitations greater than 0.198654
|
||
|
||
|
||
Printed all double excitations greater than 0.023165
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.2976 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0229 %
|
||
|
||
Double Excitation Contribution (+/-): 98.4189 % / 1.5582 %
|
||
|
||
||T1||/||T2|| : 0.0151
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | 0.010291 |
|
||
| 3 6 | 1 1 | 55 | | -0.010291 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 8 6 6 | 8 2 1 1 | 89 82 | (+) 21497 | 0.964154 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9643
|
||
|
||
|
||
Printed all single excitations greater than 0.003023
|
||
|
||
|
||
Printed all double excitations greater than 0.199977
|
||
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= 0.425570
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.409443 11.141519
|
||
2 0.424753 11.558108
|
||
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= 0.424753
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.409440 11.141440
|
||
2 0.424750 11.558028
|
||
|
||
Converged root to diff. 0.000003 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -197.290134078980316
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1414 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7941 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2982 % / 0.9077 %
|
||
|
||
||T1||/||T2|| : 9.0513
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | 0.700426 |
|
||
| 3 6 | 1 1 | 55 | | 0.700426 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | -0.032788 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | -0.029378 |
|
||
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | -0.032788 |
|
||
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | -0.029378 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9925
|
||
|
||
|
||
Printed all single excitations greater than 0.198790
|
||
|
||
|
||
Printed all double excitations greater than 0.021963
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.5580 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7170 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3194 % / 0.9636 %
|
||
|
||
||T1||/||T2|| : 8.7717
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | 0.700806 |
|
||
| 3 6 | 1 1 | 55 | | -0.700806 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.032822 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.030556 |
|
||
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | -0.032822 |
|
||
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | -0.030556 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9931
|
||
|
||
|
||
Printed all single excitations greater than 0.198713
|
||
|
||
|
||
Printed all double excitations greater than 0.022654
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.409440
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.409421 11.140909
|
||
|
||
Converged root to diff. 0.000020 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -197.305462916073907
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1409 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7957 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2978 % / 0.9066 %
|
||
|
||
||T1||/||T2|| : 9.0573
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | 0.700432 |
|
||
| 3 6 | 1 1 | 55 | | 0.700432 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | -0.032757 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | -0.029347 |
|
||
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | -0.032757 |
|
||
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | -0.029347 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9925
|
||
|
||
|
||
Printed all single excitations greater than 0.198792
|
||
|
||
|
||
Printed all double excitations greater than 0.021948
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -197.1734811764
|
||
Total MP2 energy: -197.7013747117
|
||
Total CC2 energy: -197.7032796602
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.6657395 | 18.11569 | 146112.936 | 97.60 |
|
||
| ^1Ag | 2 | 0.7515581 | 20.45094 | 164947.943 | 96.48 |
|
||
| ^1Ag | 3 | 1.1348434 | 30.88066 | 249069.325 | 96.07 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.6289501 | 17.11460 | 138038.598 | 99.21 |
|
||
| ^3Ag | 2 | 0.6495030 | 17.67388 | 142549.439 | 99.10 |
|
||
| ^3Ag | 3 | 1.0656703 | 28.99836 | 233887.587 | 98.83 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.3803706 | 10.35041 | 83481.703 | 96.22 |
|
||
| ^1B3u | 2 | 0.9939490 | 27.04673 | 218146.587 | 96.45 |
|
||
| ^1B3u | 3 | 1.1314949 | 30.78954 | 248334.418 | 96.03 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.3683077 | 10.02216 | 80834.207 | 98.74 |
|
||
| ^3B3u | 2 | 0.9717817 | 26.44353 | 213281.432 | 98.90 |
|
||
| ^3B3u | 3 | 1.1216683 | 30.52215 | 246177.723 | 98.65 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.3803706 | 10.35041 | 83481.703 | 96.22 |
|
||
| ^1B2u | 2 | 0.9939490 | 27.04673 | 218146.587 | 96.45 |
|
||
| ^1B2u | 3 | 1.1314949 | 30.78954 | 248334.418 | 96.03 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.3683077 | 10.02216 | 80834.207 | 98.74 |
|
||
| ^3B2u | 2 | 0.9717817 | 26.44353 | 213281.432 | 98.90 |
|
||
| ^3B2u | 3 | 1.1216683 | 30.52215 | 246177.723 | 98.65 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.6643509 | 18.07791 | 145808.178 | 97.15 |
|
||
| ^1B1g | 2 | 0.6657395 | 18.11569 | 146112.923 | 96.88 |
|
||
| ^1B1g | 3 | 1.3083377 | 35.60168 | 287146.929 | 93.70 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.6495028 | 17.67387 | 142549.376 | 99.10 |
|
||
| ^3B1g | 2 | 0.6643587 | 18.07812 | 145809.881 | 99.00 |
|
||
| ^3B1g | 3 | 1.3012146 | 35.40785 | 285583.600 | 98.04 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.4109939 | 11.18371 | 90202.739 | 96.90 |
|
||
| ^1B1u | 2 | 0.4307667 | 11.72176 | 94542.370 | 96.58 |
|
||
| ^1B1u | 3 | 1.0839395 | 29.49549 | 237897.213 | 95.47 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.3839255 | 10.44715 | 84261.918 | 99.06 |
|
||
| ^3B1u | 2 | 0.4022202 | 10.94497 | 88277.133 | 98.98 |
|
||
| ^3B1u | 3 | 1.0569729 | 28.76170 | 231978.741 | 98.58 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.3839486 | 10.44777 | 84266.985 | 96.96 |
|
||
| ^1B2g | 2 | 0.5274363 | 14.35227 | 115758.883 | 96.54 |
|
||
| ^1B2g | 3 | 1.0915985 | 29.70391 | 239578.168 | 97.88 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.3678784 | 10.01048 | 80739.984 | 99.02 |
|
||
| ^3B2g | 2 | 0.5246342 | 14.27602 | 115143.892 | 98.83 |
|
||
| ^3B2g | 3 | 1.0720593 | 29.17222 | 235289.811 | 99.34 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.3839487 | 10.44778 | 84267.006 | 96.96 |
|
||
| ^1B3g | 2 | 0.5274365 | 14.35228 | 115758.928 | 96.54 |
|
||
| ^1B3g | 3 | 1.0915983 | 29.70390 | 239578.142 | 97.88 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.3678782 | 10.01048 | 80739.937 | 99.02 |
|
||
| ^3B3g | 2 | 0.5246339 | 14.27601 | 115143.825 | 98.83 |
|
||
| ^3B3g | 3 | 1.0720596 | 29.17222 | 235289.876 | 99.34 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.4109942 | 11.18372 | 90202.809 | 96.90 |
|
||
| ^1Au | 2 | 0.4159351 | 11.31817 | 91287.210 | 96.99 |
|
||
| ^1Au | 3 | 1.5260373 | 41.52559 | 334926.460 | 0.31 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.4022202 | 10.94497 | 88277.133 | 98.98 |
|
||
| ^3Au | 2 | 0.4173925 | 11.35783 | 91607.062 | 98.92 |
|
||
| ^3Au | 3 | 1.5264770 | 41.53755 | 335022.979 | 0.04 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -197.0375401343
|
||
2 ^1Ag -196.9517215251
|
||
3 ^1Ag -196.5684363034
|
||
1 ^3Ag -197.0743295220
|
||
2 ^3Ag -197.0537766187
|
||
3 ^3Ag -196.6376093923
|
||
1 ^1B3u -197.3229090317
|
||
2 ^1B3u -196.7093306649
|
||
3 ^1B3u -196.5717847849
|
||
1 ^3B3u -197.3349719120
|
||
2 ^3B3u -196.7314979434
|
||
3 ^3B3u -196.5816114101
|
||
1 ^1B2u -197.3229090317
|
||
2 ^1B2u -196.7093306649
|
||
3 ^1B2u -196.5717847849
|
||
1 ^3B2u -197.3349719120
|
||
2 ^3B2u -196.7314979434
|
||
3 ^3B2u -196.5816114101
|
||
1 ^1B1g -197.0389287137
|
||
2 ^1B1g -197.0375401926
|
||
3 ^1B1g -196.3949419712
|
||
1 ^3B1g -197.0537769069
|
||
2 ^3B1g -197.0389209533
|
||
3 ^3B1g -196.4020650256
|
||
1 ^1B1u -197.2922857377
|
||
2 ^1B1u -197.2725129210
|
||
3 ^1B1u -196.6193401936
|
||
1 ^3B1u -197.3193541112
|
||
2 ^3B1u -197.3010594419
|
||
3 ^3B1u -196.6463067333
|
||
1 ^1B2g -197.3193310203
|
||
2 ^1B2g -197.1758433736
|
||
3 ^1B2g -196.6116811970
|
||
1 ^3B2g -197.3354012201
|
||
2 ^3B2g -197.1786454833
|
||
3 ^3B2g -196.6312203899
|
||
1 ^1B3g -197.3193309246
|
||
2 ^1B3g -197.1758431710
|
||
3 ^1B3g -196.6116813174
|
||
1 ^3B3g -197.3354014351
|
||
2 ^3B3g -197.1786457844
|
||
3 ^3B3g -196.6312200939
|
||
1 ^1Au -197.2922854176
|
||
2 ^1Au -197.2873445246
|
||
3 ^1Au -196.1772424089
|
||
1 ^3Au -197.3010594419
|
||
2 ^3Au -197.2858871700
|
||
3 ^3Au -196.1768026378
|
||
|
||
|
||
Total SCF energy: -197.1734811764
|
||
Total RSTAR energy: -197.7032796602
|
||
Total CCSD energy: -197.7029601978
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.6684456 | 18.18933 | 146706.849 | 97.53 |
|
||
| ^1Ag | 2 | 0.7668044 | 20.86581 | 168294.103 | 97.00 |
|
||
| ^1Ag | 3 | 1.1222229 | 30.53724 | 246299.462 | 32.77 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.6307275 | 17.16297 | 138428.684 | 99.28 |
|
||
| ^3Ag | 2 | 0.6521153 | 17.74496 | 143122.755 | 99.16 |
|
||
| ^3Ag | 3 | 1.0693738 | 29.09914 | 234700.428 | 98.86 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.3912680 | 10.64694 | 85873.398 | 96.65 |
|
||
| ^1B3u | 2 | 1.0002849 | 27.21914 | 219537.147 | 96.21 |
|
||
| ^1B3u | 3 | 1.1370040 | 30.93945 | 249543.540 | 92.89 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.3781469 | 10.28990 | 82993.645 | 98.97 |
|
||
| ^3B3u | 2 | 0.9776620 | 26.60353 | 214571.994 | 98.99 |
|
||
| ^3B3u | 3 | 1.1086945 | 30.16911 | 243330.304 | 3.52 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.3912680 | 10.64694 | 85873.398 | 96.65 |
|
||
| ^1B2u | 2 | 1.0002849 | 27.21914 | 219537.147 | 96.21 |
|
||
| ^1B2u | 3 | 1.1370040 | 30.93945 | 249543.540 | 92.89 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.3781469 | 10.28990 | 82993.645 | 98.97 |
|
||
| ^3B2u | 2 | 0.9776620 | 26.60353 | 214571.994 | 98.99 |
|
||
| ^3B2u | 3 | 1.1086945 | 30.16911 | 243330.304 | 3.52 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.6673569 | 18.15970 | 146467.905 | 97.12 |
|
||
| ^1B1g | 2 | 0.6684460 | 18.18934 | 146706.938 | 96.79 |
|
||
| ^1B1g | 3 | 1.1095043 | 30.19115 | 243508.049 | 0.25 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.6521164 | 17.74499 | 143123.007 | 99.16 |
|
||
| ^3B1g | 2 | 0.6670742 | 18.15201 | 146405.869 | 99.06 |
|
||
| ^3B1g | 3 | 1.2002770 | 32.66120 | 263430.345 | 0.77 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.4160542 | 11.32141 | 91313.339 | 96.96 |
|
||
| ^1B1u | 2 | 0.4376016 | 11.90775 | 96042.448 | 96.76 |
|
||
| ^1B1u | 3 | 1.0960515 | 29.82508 | 240555.505 | 94.17 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.3877041 | 10.54996 | 85091.204 | 99.16 |
|
||
| ^3B1u | 2 | 0.4070395 | 11.07611 | 89334.843 | 99.09 |
|
||
| ^3B1u | 3 | 1.0657824 | 29.00141 | 233912.196 | 98.68 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.3886293 | 10.57514 | 85294.277 | 96.99 |
|
||
| ^1B2g | 2 | 0.5346050 | 14.54734 | 117332.238 | 96.76 |
|
||
| ^1B2g | 3 | 1.0880452 | 29.60722 | 238798.326 | 97.24 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.3719902 | 10.12237 | 81642.411 | 99.10 |
|
||
| ^3B2g | 2 | 0.5312486 | 14.45601 | 116595.591 | 98.99 |
|
||
| ^3B2g | 3 | 1.0694788 | 29.10200 | 234723.458 | 99.23 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.3886293 | 10.57514 | 85294.277 | 96.99 |
|
||
| ^1B3g | 2 | 0.5346050 | 14.54734 | 117332.238 | 96.76 |
|
||
| ^1B3g | 3 | 1.0880452 | 29.60722 | 238798.326 | 97.24 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.3719902 | 10.12237 | 81642.411 | 99.10 |
|
||
| ^3B3g | 2 | 0.5312486 | 14.45601 | 116595.591 | 98.99 |
|
||
| ^3B3g | 3 | 1.0694788 | 29.10200 | 234723.458 | 99.23 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.4160544 | 11.32142 | 91313.386 | 96.96 |
|
||
| ^1Au | 2 | 0.4212081 | 11.46166 | 92444.495 | 97.09 |
|
||
| ^1Au | 3 | 1.1893460 | 32.36375 | 261031.267 | 0.01 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.4070395 | 11.07611 | 89334.843 | 99.09 |
|
||
| ^3Au | 2 | 0.4227821 | 11.50448 | 92789.934 | 99.04 |
|
||
| ^3Au | 3 | 1.1421874 | 31.08050 | 250681.160 | 0.01 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -197.0345146054
|
||
2 ^1Ag -196.9361558366
|
||
3 ^1Ag -196.5807372670
|
||
1 ^3Ag -197.0722326974
|
||
2 ^3Ag -197.0508449397
|
||
3 ^3Ag -196.6335863553
|
||
1 ^1B3u -197.3116922031
|
||
2 ^1B3u -196.7026753448
|
||
3 ^1B3u -196.5659561600
|
||
1 ^3B3u -197.3248133231
|
||
2 ^3B3u -196.7252982467
|
||
3 ^3B3u -196.5942657461
|
||
1 ^1B2u -197.3116922031
|
||
2 ^1B2u -196.7026753448
|
||
3 ^1B2u -196.5659561600
|
||
1 ^3B2u -197.3248133231
|
||
2 ^3B2u -196.7252982467
|
||
3 ^3B2u -196.5942657461
|
||
1 ^1B1g -197.0356033150
|
||
2 ^1B1g -197.0345141984
|
||
3 ^1B1g -196.5934558794
|
||
1 ^3B1g -197.0508437898
|
||
2 ^3B1g -197.0358859676
|
||
3 ^3B1g -196.5026832180
|
||
1 ^1B1u -197.2869060087
|
||
2 ^1B1u -197.2653586014
|
||
3 ^1B1u -196.6069086613
|
||
1 ^3B1u -197.3152561417
|
||
2 ^3B1u -197.2959206975
|
||
3 ^3B1u -196.6371778018
|
||
1 ^1B2g -197.3143308727
|
||
2 ^1B2g -197.1683551812
|
||
3 ^1B2g -196.6149149549
|
||
1 ^3B2g -197.3309699974
|
||
2 ^3B2g -197.1717115907
|
||
3 ^3B2g -196.6334814215
|
||
1 ^1B3g -197.3143308727
|
||
2 ^1B3g -197.1683551812
|
||
3 ^1B3g -196.6149149549
|
||
1 ^3B3g -197.3309699973
|
||
2 ^3B3g -197.1717115923
|
||
3 ^3B3g -196.6334814219
|
||
1 ^1Au -197.2869057938
|
||
2 ^1Au -197.2817520820
|
||
3 ^1Au -196.5136142213
|
||
1 ^3Au -197.2959206975
|
||
2 ^3Au -197.2801781446
|
||
3 ^3Au -196.5607727795
|
||
|
||
|
||
Total SCF energy: -197.1734811764
|
||
Total RSTAR energy: -197.7029601978
|
||
Total CC3 energy: -197.7148838042
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.6695884 | 18.22043 | 146957.668 | 96.89 |
|
||
| ^1Ag | 2 | 0.7659571 | 20.84275 | 168108.146 | 95.73 |
|
||
| ^1Ag | 3 | 0.8663561 | 23.57475 | 190143.183 | 0.08 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.6339397 | 17.25038 | 139133.682 | 99.09 |
|
||
| ^3Ag | 2 | 0.6543495 | 17.80576 | 143613.116 | 98.92 |
|
||
| ^3Ag | 3 | 0.9360333 | 25.47076 | 205435.559 | 1.03 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.3924670 | 10.67957 | 86136.547 | 95.42 |
|
||
| ^1B3u | 2 | 0.8764854 | 23.85038 | 192366.310 | 0.17 |
|
||
| ^1B3u | 3 | 0.9865936 | 26.84658 | 216532.257 | 48.81 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.3801983 | 10.34572 | 83443.874 | 98.56 |
|
||
| ^3B3u | 2 | 0.8586968 | 23.36633 | 188462.161 | 0.08 |
|
||
| ^3B3u | 3 | 0.8935672 | 24.31520 | 196115.330 | 2.32 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.3924670 | 10.67957 | 86136.547 | 95.42 |
|
||
| ^1B2u | 2 | 0.8764854 | 23.85038 | 192366.310 | 0.17 |
|
||
| ^1B2u | 3 | 0.9865936 | 26.84658 | 216532.257 | 48.81 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.3801983 | 10.34572 | 83443.874 | 98.56 |
|
||
| ^3B2u | 2 | 0.8586968 | 23.36633 | 188462.161 | 0.08 |
|
||
| ^3B2u | 3 | 0.8935672 | 24.31520 | 196115.330 | 2.32 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.6690262 | 18.20513 | 146834.269 | 96.24 |
|
||
| ^1B1g | 2 | 0.6695869 | 18.22039 | 146957.337 | 95.82 |
|
||
| ^1B1g | 3 | 0.8663621 | 23.57491 | 190144.506 | 0.04 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.6543494 | 17.80575 | 143613.093 | 98.92 |
|
||
| ^3B1g | 2 | 0.6687121 | 18.19658 | 146765.345 | 98.77 |
|
||
| ^3B1g | 3 | 0.8203528 | 22.32294 | 180046.626 | 0.03 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.4177346 | 11.36714 | 91682.155 | 96.03 |
|
||
| ^1B1u | 2 | 0.4387538 | 11.93910 | 96295.322 | 95.68 |
|
||
| ^1B1u | 3 | 0.9539027 | 25.95701 | 209357.445 | 1.06 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.3906663 | 10.63057 | 85741.347 | 98.89 |
|
||
| ^3B1u | 2 | 0.4094130 | 11.14069 | 89855.765 | 98.80 |
|
||
| ^3B1u | 3 | 0.9281728 | 25.25687 | 203710.385 | 2.41 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.3895636 | 10.60057 | 85499.335 | 96.10 |
|
||
| ^1B2g | 2 | 0.5357167 | 14.57759 | 117576.235 | 95.59 |
|
||
| ^1B2g | 3 | 0.9544866 | 25.97290 | 209485.599 | 0.17 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.3737129 | 10.16924 | 82020.495 | 98.82 |
|
||
| ^3B2g | 2 | 0.5330495 | 14.50501 | 116990.834 | 98.59 |
|
||
| ^3B2g | 3 | 0.9069911 | 24.68048 | 199061.527 | 0.33 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.3895636 | 10.60057 | 85499.335 | 96.10 |
|
||
| ^1B3g | 2 | 0.5357167 | 14.57759 | 117576.235 | 95.59 |
|
||
| ^1B3g | 3 | 0.9544866 | 25.97290 | 209485.599 | 0.17 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.3737129 | 10.16924 | 82020.495 | 98.82 |
|
||
| ^3B3g | 2 | 0.5330495 | 14.50501 | 116990.834 | 98.59 |
|
||
| ^3B3g | 3 | 0.9069911 | 24.68048 | 199061.528 | 0.33 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.4177283 | 11.36696 | 91680.761 | 96.03 |
|
||
| ^1Au | 2 | 0.4230523 | 11.51184 | 92849.240 | 96.17 |
|
||
| ^1Au | 3 | 0.9165183 | 24.93973 | 201152.504 | 0.01 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.4094209 | 11.14091 | 89857.498 | 98.80 |
|
||
| ^3Au | 2 | 0.4247497 | 11.55803 | 93221.789 | 98.72 |
|
||
| ^3Au | 3 | 0.8561723 | 23.29763 | 187908.105 | 0.02 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -197.0452953933
|
||
2 ^1Ag -196.9489267274
|
||
3 ^1Ag -196.8485277064
|
||
1 ^3Ag -197.0809440971
|
||
2 ^3Ag -197.0605342961
|
||
3 ^3Ag -196.7788505142
|
||
1 ^1B3u -197.3224168138
|
||
2 ^1B3u -196.8383983952
|
||
3 ^1B3u -196.7282902376
|
||
1 ^3B3u -197.3346855358
|
||
2 ^3B3u -196.8561870069
|
||
3 ^3B3u -196.8213166035
|
||
1 ^1B2u -197.3224168138
|
||
2 ^1B2u -196.8383983952
|
||
3 ^1B2u -196.7282902376
|
||
1 ^3B2u -197.3346855358
|
||
2 ^3B2u -196.8561870069
|
||
3 ^3B2u -196.8213166035
|
||
1 ^1B1g -197.0458576434
|
||
2 ^1B1g -197.0452969012
|
||
3 ^1B1g -196.8485216812
|
||
1 ^3B1g -197.0605344010
|
||
2 ^3B1g -197.0461716845
|
||
3 ^3B1g -196.8945310058
|
||
1 ^1B1u -197.2971491651
|
||
2 ^1B1u -197.2761300292
|
||
3 ^1B1u -196.7609810883
|
||
1 ^3B1u -197.3242174792
|
||
2 ^3B1u -197.3054708086
|
||
3 ^3B1u -196.7867109893
|
||
1 ^1B2g -197.3253201685
|
||
2 ^1B2g -197.1791670545
|
||
3 ^1B2g -196.7603971757
|
||
1 ^3B2g -197.3411709292
|
||
2 ^3B2g -197.1818343396
|
||
3 ^3B2g -196.8078927407
|
||
1 ^1B3g -197.3253201685
|
||
2 ^1B3g -197.1791670545
|
||
3 ^1B3g -196.7603971757
|
||
1 ^3B3g -197.3411709292
|
||
2 ^3B3g -197.1818343396
|
||
3 ^3B3g -196.8078927406
|
||
1 ^1Au -197.2971555173
|
||
2 ^1Au -197.2918315332
|
||
3 ^1Au -196.7983655508
|
||
1 ^3Au -197.3054629161
|
||
2 ^3Au -197.2901340790
|
||
3 ^3Au -196.8587114743
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 153815.162 38571.454
|
||
|
||
|
||
Date and time (Linux) : Thu Jan 23 06:47:28 2020
|
||
Host name : nazare089.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 42 hours 43 minutes 39 seconds
|
||
Total wall time used in DALTON: 10 hours 42 minutes 53 seconds
|
||
|
||
|
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Date and time (Linux) : Thu Jan 23 06:47:28 2020
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Host name : nazare089.cluster
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