16159 lines
678 KiB
Plaintext
16159 lines
678 KiB
Plaintext
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|
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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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Dalton is an experimental code for the evaluation of molecular
|
||
properties using (MC)SCF, DFT, CI, and CC wave functions.
|
||
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
|
||
the written permission of the authors or their representatives.
|
||
|
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See the home page "http://daltonprogram.org" for further information.
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|
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If results obtained with this code are published,
|
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the appropriate citations would be both of:
|
||
|
||
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
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||
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
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||
P. Dahle, E. K. Dalskov, U. Ekstroem,
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||
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
|
||
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,
|
||
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)
|
||
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)
|
||
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 20:05:39 2020
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Host name : nazare063.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
|
||
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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||
|
||
**DALTON INPUT
|
||
.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
|
||
.CC2
|
||
.CCSD
|
||
.CC3
|
||
.FREEZE
|
||
2 0
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||
*CCEXCI
|
||
.NCCEXCI
|
||
3 3 3 3 3 3 3 3
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||
3 3 3 3 3 3 3 3
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||
**END OF DALTON INPUT
|
||
|
||
|
||
Content of the .mol file
|
||
----------------------------
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||
|
||
BASIS
|
||
cc-pVQZ
|
||
N2/Scan
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Dalton Run w/o symmetry
|
||
AtomTypes=1 Charge=0 Cartesian
|
||
Charge=9.0 Atoms=2
|
||
F 0.0000000 0.0000000000 0.000
|
||
F 0.00000000 0.0000000000 2.300
|
||
|
||
|
||
*******************************************************************
|
||
*********** 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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|
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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
|
||
----------------------------
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||
9 : 0.00000000 0.00000000 1.15000000 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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|
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* The point group was generated by:
|
||
|
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Reflection in the yz-plane
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||
Reflection in the xz-plane
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||
Reflection in the xy-plane
|
||
|
||
* Group multiplication table
|
||
|
||
| E C2z C2y C2x i Oxy Oxz Oyz
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||
-----+----------------------------------------
|
||
E | E C2z C2y C2x i Oxy Oxz Oyz
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||
C2z | C2z E C2x C2y Oxy i Oyz Oxz
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||
C2y | C2y C2x E C2z Oxz Oyz i Oxy
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||
C2x | C2x C2y C2z E Oyz Oxz Oxy i
|
||
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 1.1500000000
|
||
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.1500000000
|
||
|
||
|
||
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: 1.217108 0.000000
|
||
|
||
|
||
Max interatomic separation is 1.2171 Angstrom ( 2.3000 Bohr)
|
||
between atoms 2 and 1, "F _2" and "F _1".
|
||
|
||
Min YX interatomic separation is 1.2171 Angstrom ( 2.3000 Bohr)
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: F _2 F _1 1.217108
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 14.071650 0.000000 1.000000 0.000000
|
||
IC 14.071650 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 35914.69 MHz ( 1.197985 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 35.217391304348 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 2.42 seconds
|
||
Total CPU time used in HERMIT: 2.61 seconds
|
||
Total wall time used in HERMIT: 0.66 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
|
||
-26.389348 -1.901557 -0.775682
|
||
|
||
Huckel EHT eigenvalues for symmetry : 2
|
||
-0.830088
|
||
|
||
Huckel EHT eigenvalues for symmetry : 3
|
||
-0.830088
|
||
|
||
Huckel EHT eigenvalues for symmetry : 5
|
||
-26.390474 -1.405894 -0.507444
|
||
|
||
Huckel EHT eigenvalues for symmetry : 6
|
||
-0.629912
|
||
|
||
Huckel EHT eigenvalues for symmetry : 7
|
||
-0.629912
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 20:05:40 2020
|
||
Host name : nazare063.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 0.23 seconds
|
||
WALL time used in FORMSUP is 0.23 seconds
|
||
@ 1 -198.540293411 2.84D+00 -1.99D+02 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.998726
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -198.745987656 6.23D-01 -2.06D-01 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.995453
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -198.758065016 1.34D-01 -1.21D-02 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.999087
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -198.759175826 4.56D-02 -1.11D-03 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.997726
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -198.759272153 7.50D-03 -9.63D-05 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.998114
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -198.759275009 8.87D-04 -2.86D-06 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.998061
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -198.759275063 1.05D-04 -5.41D-08 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.998064
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -198.759275063 1.02D-05 -7.77D-10 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.998064
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -198.759275063 9.18D-07 -7.96D-12 3 1 1 0 2 1 1 0
|
||
|
||
@ *** DIIS converged in 9 iterations !
|
||
@ Converged SCF energy, gradient: -198.759275063481 9.18D-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 -26.40749452 -1.89778758 -0.83073105 0.45818365 0.63454245
|
||
1.39066385 1.94317180 2.02349668 2.51598866 4.07606770
|
||
4.47491901 5.05924523 5.19342003 5.20945106 6.71110399
|
||
10.59342031 11.19881465 11.88297289 11.92814956 14.68109613
|
||
14.87276799 14.89873630 15.08994223
|
||
|
||
2 B3u -0.86626792 0.54955026 1.49981937 2.08078994 4.18088737
|
||
4.31536189 5.12372649 5.58521936 11.22466521 11.62269064
|
||
14.32438890 14.74499045 15.09591861 15.79509196 31.13811241
|
||
33.84392204
|
||
|
||
3 B2u -0.86626792 0.54955026 1.49981937 2.08078994 4.18088737
|
||
4.31536189 5.12372649 5.58521936 11.22466521 11.62269064
|
||
14.32438890 14.74499045 15.09591861 15.79509196 31.13811241
|
||
33.84392204
|
||
|
||
4 B1g 1.39066385 4.07606770 5.19342003 11.19881465 11.88297289
|
||
14.87276799 15.08994223 31.17651511
|
||
|
||
5 B1u -26.40707298 -1.43467599 0.26204956 0.57028344 0.94004617
|
||
1.79298449 1.99060827 2.40349517 3.80324888 4.86233161
|
||
5.17822197 5.35965250 5.47710399 6.76363383 8.31253402
|
||
11.44244084 11.93719585 12.90647443 13.28664825 14.41091696
|
||
14.93827909 15.63033113
|
||
|
||
6 B2g -0.61722814 0.67134093 2.15536001 2.48860458 4.65329542
|
||
5.23585568 5.55739880 6.59658459 12.13201871 13.62807547
|
||
14.39667270 15.24886073 15.46173257 16.76400099 31.78156469
|
||
34.27311989
|
||
|
||
7 B3g -0.61722814 0.67134093 2.15536001 2.48860458 4.65329542
|
||
5.23585568 5.55739880 6.59658459 12.13201871 13.62807547
|
||
14.39667270 15.24886073 15.46173257 16.76400099 31.78156469
|
||
34.27311989
|
||
|
||
8 Au 1.79298449 5.17822197 5.47710399 11.93719585 12.90647443
|
||
14.93827909 15.63033113 31.42189187
|
||
|
||
E(LUMO) : 0.26204956 au (symmetry 5)
|
||
- E(HOMO) : -0.61722814 au (symmetry 7)
|
||
------------------------------------------
|
||
gap : 0.87927771 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.592 0.319
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -198.759275063481
|
||
@ Nuclear repulsion: 35.217391304348
|
||
@ Electronic energy: -233.976666367829
|
||
|
||
@ Final gradient norm: 0.000000918244
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 20:05:40 2020
|
||
Host name : nazare063.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 0.7083 -0.0075 0.0036 0.0869 -0.0173 -0.0000 0.2046
|
||
2 F :s 0.0049 0.6283 0.2112 0.0605 -0.0375 -0.0000 1.1640
|
||
3 F :s -0.0001 0.0039 -0.0173 -0.8727 0.2244 -0.0000 -2.1113
|
||
4 F :s -0.0016 -0.0063 0.0103 0.0604 -0.0155 0.0000 2.1756
|
||
5 F :s -0.0019 -0.0552 0.1525 3.0840 -0.4421 0.0000 3.4068
|
||
6 F :pz -0.0066 -0.1471 0.6447 -0.1180 -0.1908 0.0000 -0.0497
|
||
7 F :pz 0.0033 -0.0107 -0.0037 0.1069 0.5723 -0.0000 -0.5115
|
||
8 F :pz 0.0040 0.0211 0.0108 -0.5434 -2.6056 0.0000 2.0668
|
||
9 F :pz 0.0015 0.0262 -0.0379 0.2689 1.4298 -0.0000 -0.6171
|
||
10 F :dxx -0.0005 0.0010 0.0009 -0.0316 0.0055 -0.0041 -0.0705
|
||
11 F :dyy -0.0005 0.0010 0.0009 -0.0316 0.0055 0.0041 -0.0705
|
||
12 F :dzz -0.0001 0.0027 -0.0031 -0.0321 0.0094 0.0000 -0.0644
|
||
13 F :dxx 0.0011 -0.0023 0.0004 -0.0587 0.0119 -0.0263 -0.1629
|
||
14 F :dyy 0.0011 -0.0023 0.0004 -0.0587 0.0119 0.0263 -0.1629
|
||
15 F :dzz -0.0007 0.0030 -0.0066 -0.0640 0.0243 -0.0000 -0.1271
|
||
16 F :dxx 0.0000 0.0009 -0.0084 -0.5762 0.1604 -0.3357 -1.3174
|
||
17 F :dyy 0.0000 0.0009 -0.0084 -0.5762 0.1604 0.3357 -1.3174
|
||
18 F :dzz 0.0001 0.0096 -0.0270 -0.5783 0.1478 -0.0000 -0.9386
|
||
19 F :fxxz -0.0001 0.0004 -0.0005 0.0029 0.0140 0.0000 -0.0093
|
||
20 F :fyyz -0.0001 0.0004 -0.0005 0.0029 0.0140 -0.0000 -0.0093
|
||
21 F :fzzz -0.0001 -0.0004 0.0009 0.0033 0.0111 0.0000 -0.0078
|
||
22 F :fxxz -0.0002 -0.0010 -0.0032 0.0529 0.2784 0.0063 -0.2349
|
||
23 F :fyyz -0.0002 -0.0010 -0.0032 0.0529 0.2784 -0.0063 -0.2349
|
||
24 F :fzzz -0.0002 -0.0046 0.0019 0.0573 0.2690 -0.0000 -0.2234
|
||
25 F :g500 -0.0001 0.0002 -0.0000 -0.0106 0.0023 0.0069 -0.0228
|
||
26 F :g500 -0.0003 0.0005 -0.0001 -0.0213 0.0047 -0.0000 -0.0456
|
||
27 F :g500 -0.0001 0.0005 -0.0002 -0.0204 0.0044 0.0069 -0.0501
|
||
28 F :g500 -0.0001 0.0002 -0.0000 -0.0106 0.0023 -0.0069 -0.0228
|
||
29 F :g500 -0.0001 0.0005 -0.0002 -0.0204 0.0044 -0.0069 -0.0501
|
||
30 F :g500 0.0000 0.0009 -0.0010 -0.0108 0.0043 0.0000 -0.0288
|
||
|
||
Orbital 8 9 10 11 12 13
|
||
1 F :s -0.1081 0.0304 -0.0000 -0.0533 0.4034 -0.0000
|
||
2 F :s -0.6938 0.2429 0.0000 0.1304 0.8964 -0.0000
|
||
3 F :s 0.9743 -0.4385 0.0000 1.0664 -5.5439 -0.0000
|
||
4 F :s -1.3839 1.3503 -0.0000 -2.1920 9.0971 0.0000
|
||
5 F :s -1.1928 -0.1810 0.0000 -0.1417 2.9034 0.0000
|
||
6 F :pz -0.3774 -0.5199 -0.0000 -0.6487 -0.1770 0.0000
|
||
7 F :pz -1.1695 -1.4953 0.0000 0.4123 0.0227 -0.0000
|
||
8 F :pz 5.2013 5.5543 -0.0000 -1.2871 -0.3355 0.0000
|
||
9 F :pz -0.9643 -0.2699 -0.0000 0.0914 0.0158 -0.0000
|
||
10 F :dxx 0.0320 -0.0120 0.0045 0.0587 -0.1623 0.0735
|
||
11 F :dyy 0.0320 -0.0120 -0.0045 0.0587 -0.1623 -0.0735
|
||
12 F :dzz 0.0356 -0.0046 -0.0000 -0.0344 -0.1881 0.0000
|
||
13 F :dxx 0.0534 -0.0052 -0.0094 0.0751 -0.4095 0.0204
|
||
14 F :dyy 0.0534 -0.0052 0.0094 0.0751 -0.4095 -0.0204
|
||
15 F :dzz 0.1054 -0.0897 0.0000 0.0976 -0.4235 -0.0000
|
||
16 F :dxx 0.3249 0.0712 -0.0711 0.0187 -1.4893 -0.2258
|
||
17 F :dyy 0.3249 0.0712 0.0711 0.0187 -1.4893 0.2258
|
||
18 F :dzz 0.8089 -0.5508 0.0000 0.4976 -1.4525 -0.0000
|
||
19 F :fxxz -0.0251 -0.0236 0.0301 0.0131 0.0072 -0.0023
|
||
20 F :fyyz -0.0251 -0.0236 -0.0301 0.0131 0.0072 0.0023
|
||
21 F :fzzz -0.0233 -0.0215 0.0000 0.0134 0.0088 0.0000
|
||
22 F :fxxz -0.5581 -0.6418 -0.3322 0.1786 0.0138 0.0135
|
||
23 F :fyyz -0.5581 -0.6418 0.3322 0.1786 0.0138 -0.0135
|
||
24 F :fzzz -0.5494 -0.6622 0.0000 0.3115 0.1131 -0.0000
|
||
25 F :g500 0.0145 -0.0106 0.0041 0.0304 -0.0570 0.0474
|
||
26 F :g500 0.0290 -0.0211 0.0000 0.0607 -0.1140 -0.0000
|
||
27 F :g500 0.0180 0.0025 0.0088 -0.0094 -0.1268 0.0533
|
||
28 F :g500 0.0145 -0.0106 -0.0041 0.0304 -0.0570 -0.0474
|
||
29 F :g500 0.0180 0.0025 -0.0088 -0.0094 -0.1268 -0.0533
|
||
30 F :g500 0.0044 0.0066 -0.0000 -0.0292 -0.0758 0.0000
|
||
|
||
Molecular orbitals for symmetry species 2 (B3u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :px 0.6757 -0.3174 0.1912 -0.7134 0.2198 -0.0000 -0.5664
|
||
2 F :px -0.0044 0.5007 0.0365 -1.6199 -0.3060 0.0000 1.2526
|
||
3 F :px 0.0027 -2.3794 -0.1186 6.9692 1.5342 0.0000 -6.7812
|
||
4 F :px -0.0325 1.0682 -0.0278 -0.6661 -0.2279 -0.0000 0.6531
|
||
5 F :dxz -0.0030 0.0019 0.0093 0.0006 0.0647 -0.0000 0.0304
|
||
6 F :dxz -0.0039 -0.0001 0.0673 0.0190 -0.0147 -0.0000 0.0081
|
||
7 F :dxz -0.0150 0.0212 0.6224 0.1437 -0.2856 0.0000 -0.1161
|
||
8 F :fxxx -0.0000 0.0127 0.0016 -0.0322 -0.0204 0.0140 0.0701
|
||
9 F :fxyy -0.0000 0.0127 0.0016 -0.0322 -0.0204 -0.0421 0.0701
|
||
10 F :fxzz 0.0011 0.0111 -0.0025 -0.0322 0.0055 -0.0000 0.0780
|
||
11 F :fxxx -0.0012 0.2479 0.0137 -0.7577 -0.1447 -0.1472 1.0441
|
||
12 F :fxyy -0.0012 0.2479 0.0137 -0.7577 -0.1447 0.4416 1.0441
|
||
13 F :fxzz 0.0039 0.2496 0.0324 -0.7647 -0.5546 -0.0000 0.9243
|
||
14 F :g500 -0.0004 -0.0008 -0.0125 -0.0014 0.0483 0.0024 0.0165
|
||
15 F :g500 -0.0004 -0.0008 -0.0125 -0.0014 0.0483 -0.0071 0.0165
|
||
16 F :g500 -0.0011 0.0007 -0.0123 -0.0037 0.0484 0.0000 0.0193
|
||
|
||
Orbital 8 9 10 11
|
||
1 F :px -0.0119 -0.1004 -0.0000 5.3174
|
||
2 F :px 0.0637 -0.0376 0.0000 -2.5285
|
||
3 F :px -0.3335 0.8002 0.0000 -5.7788
|
||
4 F :px 0.0033 -0.0375 0.0000 -1.0861
|
||
5 F :dxz -0.1481 -0.0290 0.0000 -0.0227
|
||
6 F :dxz 0.0412 0.6074 -0.0000 0.3213
|
||
7 F :dxz 0.4363 -0.0551 -0.0000 -0.0013
|
||
8 F :fxxx 0.0007 -0.0317 -0.0025 0.0409
|
||
9 F :fxyy 0.0007 -0.0317 0.0075 0.0409
|
||
10 F :fxzz 0.0216 0.0483 0.0000 0.0558
|
||
11 F :fxxx 0.1359 -0.0954 -0.0054 0.5667
|
||
12 F :fxyy 0.1359 -0.0954 0.0162 0.5667
|
||
13 F :fxzz -0.1793 -0.1586 -0.0000 0.5410
|
||
14 F :g500 -0.0861 0.0916 -0.1428 -0.0441
|
||
15 F :g500 -0.0861 0.0916 0.4284 -0.0441
|
||
16 F :g500 -0.1140 -0.2609 0.0000 -0.0322
|
||
|
||
Molecular orbitals for symmetry species 3 (B2u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :py 0.6757 -0.3174 0.1912 -0.7134 0.2198 -0.0000 -0.5664
|
||
2 F :py -0.0044 0.5007 0.0365 -1.6199 -0.3060 0.0000 1.2526
|
||
3 F :py 0.0027 -2.3794 -0.1186 6.9692 1.5342 0.0000 -6.7812
|
||
4 F :py -0.0325 1.0682 -0.0278 -0.6661 -0.2279 -0.0000 0.6531
|
||
5 F :dyz -0.0030 0.0019 0.0093 0.0006 0.0647 0.0000 0.0304
|
||
6 F :dyz -0.0039 -0.0001 0.0673 0.0190 -0.0147 0.0000 0.0081
|
||
7 F :dyz -0.0150 0.0212 0.6224 0.1437 -0.2856 0.0000 -0.1161
|
||
8 F :fxxy -0.0000 0.0127 0.0016 -0.0322 -0.0204 -0.0421 0.0701
|
||
9 F :fyyy -0.0000 0.0127 0.0016 -0.0322 -0.0204 0.0140 0.0701
|
||
10 F :fyzz 0.0011 0.0111 -0.0025 -0.0322 0.0055 -0.0000 0.0780
|
||
11 F :fxxy -0.0012 0.2479 0.0137 -0.7577 -0.1447 0.4416 1.0441
|
||
12 F :fyyy -0.0012 0.2479 0.0137 -0.7577 -0.1447 -0.1472 1.0441
|
||
13 F :fyzz 0.0039 0.2496 0.0324 -0.7647 -0.5546 -0.0000 0.9243
|
||
14 F :g500 -0.0004 -0.0008 -0.0125 -0.0014 0.0483 -0.0071 0.0165
|
||
15 F :g500 -0.0004 -0.0008 -0.0125 -0.0014 0.0483 0.0024 0.0165
|
||
16 F :g500 -0.0011 0.0007 -0.0123 -0.0037 0.0484 0.0000 0.0193
|
||
|
||
Orbital 8 9 10 11
|
||
1 F :py -0.0119 -0.1004 -0.0000 5.3174
|
||
2 F :py 0.0637 -0.0376 0.0000 -2.5285
|
||
3 F :py -0.3335 0.8002 0.0000 -5.7788
|
||
4 F :py 0.0033 -0.0375 0.0000 -1.0861
|
||
5 F :dyz -0.1481 -0.0290 0.0000 -0.0227
|
||
6 F :dyz 0.0412 0.6074 -0.0000 0.3213
|
||
7 F :dyz 0.4363 -0.0551 -0.0000 -0.0013
|
||
8 F :fxxy 0.0007 -0.0317 0.0075 0.0409
|
||
9 F :fyyy 0.0007 -0.0317 -0.0025 0.0409
|
||
10 F :fyzz 0.0216 0.0483 0.0000 0.0558
|
||
11 F :fxxy 0.1359 -0.0954 0.0162 0.5667
|
||
12 F :fyyy 0.1359 -0.0954 -0.0054 0.5667
|
||
13 F :fyzz -0.1793 -0.1586 -0.0000 0.5410
|
||
14 F :g500 -0.0861 0.0916 0.4284 -0.0441
|
||
15 F :g500 -0.0861 0.0916 -0.1428 -0.0441
|
||
16 F :g500 -0.1140 -0.2609 0.0000 -0.0322
|
||
|
||
Molecular orbitals for symmetry species 4 (B1g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :dxy 0.0081 -0.0091 0.1471 -0.0076 0.0000 -0.1781 -0.0414
|
||
2 F :dxy 0.0526 0.0189 0.0407 -0.0913 -0.0000 3.8854 1.0329
|
||
3 F :dxy 0.6715 0.1422 -0.4517 -0.0073 -0.0000 0.1065 -0.0013
|
||
4 F :fxyz -0.0001 -0.0602 -0.0045 0.0020 0.0000 -0.2109 0.7815
|
||
5 F :fxyz -0.0126 0.6643 0.0270 0.0731 0.0000 0.0850 -0.3035
|
||
6 F :g500 -0.0137 -0.0083 0.0949 -0.0648 -0.2039 -0.4953 -0.1286
|
||
7 F :g500 -0.0137 -0.0083 0.0949 -0.0648 0.2039 -0.4953 -0.1286
|
||
8 F :g500 -0.0139 -0.0175 0.1066 0.4551 0.0000 -0.4717 -0.1434
|
||
|
||
Orbital 8
|
||
1 F :dxy -3.7854
|
||
2 F :dxy 15.3347
|
||
3 F :dxy -0.4279
|
||
6 F :g500 -1.6353
|
||
7 F :g500 -1.6353
|
||
8 F :g500 -1.6440
|
||
|
||
Molecular orbitals for symmetry species 5 (B1u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :s 0.7083 -0.0038 0.0025 -0.0307 0.0968 -0.0000 -0.0915
|
||
2 F :s 0.0047 0.6999 -0.3019 -0.1210 0.1402 -0.0000 -0.5202
|
||
3 F :s -0.0001 0.0076 0.0229 0.1488 -1.3196 -0.0000 0.5298
|
||
4 F :s -0.0011 0.0082 0.0395 -0.0380 -1.2186 0.0000 -0.2721
|
||
5 F :s -0.0013 0.0247 -1.3697 0.9756 11.6043 0.0000 1.1201
|
||
6 F :pz -0.0063 0.1462 0.6010 0.5450 0.0739 -0.0000 -0.7483
|
||
7 F :pz 0.0037 -0.0011 0.0701 -0.1894 -0.1046 0.0000 -0.4038
|
||
8 F :pz 0.0012 -0.0221 -0.3414 1.0498 0.5068 0.0000 1.8998
|
||
9 F :pz 0.0012 -0.0200 1.0901 -1.7532 -3.4573 0.0000 -1.3510
|
||
10 F :dxx -0.0005 0.0023 -0.0022 0.0074 -0.0384 -0.0023 0.0218
|
||
11 F :dyy -0.0005 0.0023 -0.0022 0.0074 -0.0384 0.0023 0.0218
|
||
12 F :dzz -0.0001 0.0003 -0.0018 0.0158 -0.0348 -0.0000 0.0425
|
||
13 F :dxx 0.0011 -0.0003 -0.0027 0.0161 -0.0882 -0.0390 0.0510
|
||
14 F :dyy 0.0011 -0.0003 -0.0027 0.0161 -0.0882 0.0390 0.0510
|
||
15 F :dzz -0.0009 -0.0010 0.0177 -0.0216 -0.1277 -0.0000 -0.0365
|
||
16 F :dxx 0.0000 0.0054 0.0424 0.0416 -1.1614 -0.4190 0.1572
|
||
17 F :dyy 0.0000 0.0054 0.0424 0.0416 -1.1614 0.4190 0.1572
|
||
18 F :dzz 0.0006 -0.0008 -0.0349 0.3552 -0.9622 0.0000 1.3086
|
||
19 F :fxxz -0.0001 -0.0000 0.0043 -0.0111 -0.0030 0.0003 -0.0289
|
||
20 F :fyyz -0.0001 -0.0000 0.0043 -0.0111 -0.0030 -0.0003 -0.0289
|
||
21 F :fzzz -0.0001 0.0003 0.0028 -0.0065 -0.0014 0.0000 -0.0163
|
||
22 F :fxxz 0.0001 0.0009 0.0420 -0.1107 -0.0448 -0.0052 -0.2571
|
||
23 F :fyyz 0.0001 0.0009 0.0420 -0.1107 -0.0448 0.0052 -0.2571
|
||
24 F :fzzz -0.0000 0.0017 0.0578 -0.1597 -0.0837 -0.0000 -0.3974
|
||
25 F :g500 -0.0002 0.0004 -0.0001 0.0020 -0.0138 0.0089 0.0074
|
||
26 F :g500 -0.0003 0.0009 -0.0001 0.0041 -0.0275 -0.0000 0.0147
|
||
27 F :g500 -0.0001 0.0006 -0.0001 0.0041 -0.0289 0.0078 0.0119
|
||
28 F :g500 -0.0002 0.0004 -0.0001 0.0020 -0.0138 -0.0089 0.0074
|
||
29 F :g500 -0.0001 0.0006 -0.0001 0.0041 -0.0289 -0.0078 0.0119
|
||
30 F :g500 0.0000 0.0001 -0.0013 0.0069 -0.0100 0.0000 0.0171
|
||
|
||
Orbital 8 9 10 11 12
|
||
1 F :s -0.2151 0.0499 0.0258 0.0000 0.3915
|
||
2 F :s -1.2463 0.2475 -0.0046 0.0000 0.8677
|
||
3 F :s 2.7971 -1.1903 0.8943 0.0000 -6.6304
|
||
4 F :s -1.3628 -0.4932 -1.5717 -0.0000 9.5385
|
||
5 F :s -11.7186 -0.3033 -3.9893 0.0000 8.7246
|
||
6 F :pz 0.1213 0.2500 -0.2169 0.0000 -0.1669
|
||
7 F :pz 0.0955 -4.7636 0.0525 -0.0000 0.1944
|
||
8 F :pz -0.3428 19.5040 -1.3864 0.0000 -1.1797
|
||
9 F :pz 2.6925 0.1794 1.7266 -0.0000 -1.4953
|
||
10 F :dxx 0.0788 -0.0275 -0.0116 -0.0534 -0.1641
|
||
11 F :dyy 0.0788 -0.0275 -0.0116 0.0534 -0.1641
|
||
12 F :dzz 0.0617 -0.0014 -0.0003 0.0000 -0.1857
|
||
13 F :dxx 0.2075 -0.0590 0.0006 -0.0101 -0.4828
|
||
14 F :dyy 0.2075 -0.0590 0.0006 0.0101 -0.4828
|
||
15 F :dzz 0.2430 -0.1823 0.3411 0.0000 -0.6202
|
||
16 F :dxx 2.0870 -0.4931 0.6077 0.1289 -2.2966
|
||
17 F :dyy 2.0870 -0.4931 0.6077 -0.1289 -2.2966
|
||
18 F :dzz 1.2369 -3.1695 -0.9297 -0.0000 -1.5739
|
||
19 F :fxxz 0.0053 -0.0220 0.0688 -0.0216 0.0071
|
||
20 F :fyyz 0.0053 -0.0220 0.0688 0.0216 0.0071
|
||
21 F :fzzz -0.0002 -0.0274 0.0401 -0.0000 0.0133
|
||
22 F :fxxz 0.0380 -1.7085 0.3920 0.2975 0.1514
|
||
23 F :fyyz 0.0380 -1.7085 0.3920 -0.2975 0.1514
|
||
24 F :fzzz 0.1236 -1.7756 0.7668 -0.0000 0.0267
|
||
25 F :g500 0.0279 -0.0179 -0.0000 -0.0347 -0.0614
|
||
26 F :g500 0.0559 -0.0358 -0.0001 0.0000 -0.1227
|
||
27 F :g500 0.0604 -0.0049 0.0214 -0.0276 -0.1419
|
||
28 F :g500 0.0279 -0.0179 -0.0000 0.0347 -0.0614
|
||
29 F :g500 0.0604 -0.0049 0.0214 0.0276 -0.1419
|
||
30 F :g500 0.0217 0.0136 -0.0112 0.0000 -0.0634
|
||
|
||
Molecular orbitals for symmetry species 6 (B2g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :px 0.7585 -0.3085 -0.5520 -0.3241 0.0000 -0.5703 0.3304
|
||
2 F :px -0.0032 0.5718 -1.3301 -1.5035 -0.0000 1.4897 -0.8229
|
||
3 F :px -0.0004 -2.6522 5.7382 6.1339 0.0000 -7.6709 3.4912
|
||
4 F :px 0.0340 1.7965 -1.2156 -0.3258 -0.0000 1.0249 -0.0540
|
||
5 F :dxz 0.0002 0.0020 0.0017 0.0093 -0.0000 0.0510 0.1679
|
||
6 F :dxz 0.0002 0.0053 0.0593 -0.0977 0.0000 0.0303 -0.0025
|
||
7 F :dxz 0.0015 -0.0225 0.7273 -1.2095 -0.0000 -0.1862 -1.1094
|
||
8 F :fxxx 0.0002 0.0123 -0.0257 -0.0194 0.0134 0.0717 -0.0179
|
||
9 F :fxyy 0.0002 0.0123 -0.0257 -0.0194 -0.0401 0.0717 -0.0179
|
||
10 F :fxzz 0.0006 0.0117 -0.0228 -0.0261 -0.0000 0.0676 -0.0351
|
||
11 F :fxxx 0.0005 0.2720 -0.6143 -0.6473 -0.1544 1.1077 -0.4943
|
||
12 F :fxyy 0.0005 0.2720 -0.6143 -0.6473 0.4633 1.1077 -0.4943
|
||
13 F :fxzz 0.0012 0.2736 -0.6352 -0.6246 -0.0000 1.0956 -0.2986
|
||
14 F :g500 -0.0000 0.0020 -0.0158 0.0251 -0.0011 0.0334 0.1120
|
||
15 F :g500 -0.0000 0.0020 -0.0158 0.0251 0.0032 0.0334 0.1120
|
||
16 F :g500 0.0002 0.0005 -0.0092 0.0198 -0.0000 0.0260 0.0909
|
||
|
||
Orbital 8 9 10 11
|
||
1 F :px -0.0471 0.0000 1.5642 4.9530
|
||
2 F :px -0.6744 -0.0000 -0.6650 -2.2838
|
||
3 F :px 2.4283 -0.0000 -1.8867 -5.7101
|
||
4 F :px 0.1168 -0.0000 -0.4054 -0.8650
|
||
5 F :dxz -0.0122 0.0000 -0.0767 0.0481
|
||
6 F :dxz -0.0329 -0.0000 1.6333 -1.2166
|
||
7 F :dxz -1.2461 -0.0000 0.3913 -0.1562
|
||
8 F :fxxx 0.0143 0.0072 0.0450 0.0279
|
||
9 F :fxyy 0.0143 -0.0216 0.0450 0.0279
|
||
10 F :fxzz -0.0487 -0.0000 -0.1236 0.0866
|
||
11 F :fxxx -0.3808 0.0024 0.1832 0.5582
|
||
12 F :fxyy -0.3808 -0.0072 0.1832 0.5582
|
||
13 F :fxzz 0.6194 0.0000 0.0077 0.6266
|
||
14 F :g500 -0.0030 -0.1457 -0.3485 0.1834
|
||
15 F :g500 -0.0030 0.4372 -0.3485 0.1834
|
||
16 F :g500 0.0157 0.0000 -0.0057 0.1111
|
||
|
||
Molecular orbitals for symmetry species 7 (B3g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :py 0.7585 -0.3085 -0.5520 -0.3241 0.0000 -0.5703 0.3304
|
||
2 F :py -0.0032 0.5718 -1.3301 -1.5035 -0.0000 1.4897 -0.8229
|
||
3 F :py -0.0004 -2.6522 5.7382 6.1339 0.0000 -7.6709 3.4912
|
||
4 F :py 0.0340 1.7965 -1.2156 -0.3258 -0.0000 1.0249 -0.0540
|
||
5 F :dyz 0.0002 0.0020 0.0017 0.0093 0.0000 0.0510 0.1679
|
||
6 F :dyz 0.0002 0.0053 0.0593 -0.0977 -0.0000 0.0303 -0.0025
|
||
7 F :dyz 0.0015 -0.0225 0.7273 -1.2095 -0.0000 -0.1862 -1.1094
|
||
8 F :fxxy 0.0002 0.0123 -0.0257 -0.0194 -0.0401 0.0717 -0.0179
|
||
9 F :fyyy 0.0002 0.0123 -0.0257 -0.0194 0.0134 0.0717 -0.0179
|
||
10 F :fyzz 0.0006 0.0117 -0.0228 -0.0261 -0.0000 0.0676 -0.0351
|
||
11 F :fxxy 0.0005 0.2720 -0.6143 -0.6473 0.4633 1.1077 -0.4943
|
||
12 F :fyyy 0.0005 0.2720 -0.6143 -0.6473 -0.1544 1.1077 -0.4943
|
||
13 F :fyzz 0.0012 0.2736 -0.6352 -0.6246 -0.0000 1.0956 -0.2986
|
||
14 F :g500 -0.0000 0.0020 -0.0158 0.0251 0.0032 0.0334 0.1120
|
||
15 F :g500 -0.0000 0.0020 -0.0158 0.0251 -0.0011 0.0334 0.1120
|
||
16 F :g500 0.0002 0.0005 -0.0092 0.0198 0.0000 0.0260 0.0909
|
||
|
||
Orbital 8 9 10 11
|
||
1 F :py -0.0471 0.0000 1.5642 4.9530
|
||
2 F :py -0.6744 -0.0000 -0.6650 -2.2838
|
||
3 F :py 2.4283 -0.0000 -1.8867 -5.7101
|
||
4 F :py 0.1168 -0.0000 -0.4054 -0.8650
|
||
5 F :dyz -0.0122 0.0000 -0.0767 0.0481
|
||
6 F :dyz -0.0329 -0.0000 1.6333 -1.2166
|
||
7 F :dyz -1.2461 -0.0000 0.3913 -0.1562
|
||
8 F :fxxy 0.0143 -0.0216 0.0450 0.0279
|
||
9 F :fyyy 0.0143 0.0072 0.0450 0.0279
|
||
10 F :fyzz -0.0487 0.0000 -0.1236 0.0866
|
||
11 F :fxxy -0.3808 -0.0072 0.1832 0.5582
|
||
12 F :fyyy -0.3808 0.0024 0.1832 0.5582
|
||
13 F :fyzz 0.6194 0.0000 0.0077 0.6266
|
||
14 F :g500 -0.0030 0.4372 -0.3485 0.1834
|
||
15 F :g500 -0.0030 -0.1457 -0.3485 0.1834
|
||
16 F :g500 0.0157 0.0000 -0.0057 0.1111
|
||
|
||
Molecular orbitals for symmetry species 8 (Au )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :dxy 0.0046 0.1069 0.1202 -0.0000 0.0033 -0.2018 0.0249
|
||
2 F :dxy 0.0780 0.0201 -0.0053 -0.0000 0.0920 4.0834 -0.3461
|
||
3 F :dxy 0.8380 -0.2578 -0.5932 -0.0000 0.0816 0.1376 -0.1299
|
||
4 F :fxyz -0.0007 0.0433 -0.0483 0.0000 -0.1491 -0.0558 -0.8263
|
||
5 F :fxyz 0.0104 -0.5950 0.6371 -0.0000 -0.0792 0.0223 0.5067
|
||
6 F :g500 -0.0177 0.0695 0.0765 -0.2043 -0.0937 -0.5129 0.0675
|
||
7 F :g500 -0.0177 0.0695 0.0765 0.2043 -0.0937 -0.5129 0.0675
|
||
8 F :g500 -0.0157 0.0551 0.0886 -0.0000 0.4618 -0.5423 -0.0787
|
||
|
||
Orbital 8
|
||
1 F :dxy -3.7932
|
||
2 F :dxy 15.3367
|
||
3 F :dxy -0.4827
|
||
6 F :g500 -1.6343
|
||
7 F :g500 -1.6343
|
||
8 F :g500 -1.6248
|
||
|
||
Total CPU time used in SIRIUS : 0.64 seconds
|
||
Total wall time used in SIRIUS : 0.33 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 20:05:40 2020
|
||
Host name : nazare063.cluster
|
||
|
||
NOTE: 1 informational messages have been issued.
|
||
Check output, result, and error files for "INFO".
|
||
|
||
|
||
.---------------------------------------.
|
||
| End of Wave Function Section (SIRIUS) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
.------------------------------------------.
|
||
| Starting in Coupled Cluster Section (CC) |
|
||
`------------------------------------------'
|
||
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* START OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
I am freezing!
|
||
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.4075
|
||
Freezing HF-orbital 71 of symmetry 5 and with orbital energy -26.4071
|
||
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 : -199.3114994055848967
|
||
Iter. 1: Coupled cluster CC2 energy : -199.3114648003923435
|
||
Iter. 2: Coupled cluster CC2 energy : -199.3160329477171615
|
||
Iter. 3: Coupled cluster CC2 energy : -199.3166126482321658
|
||
Iter. 4: Coupled cluster CC2 energy : -199.3165299877214807
|
||
Iter. 5: Coupled cluster CC2 energy : -199.3165276850150178
|
||
Iter. 6: Coupled cluster CC2 energy : -199.3165331737680788
|
||
Iter. 7: Coupled cluster CC2 energy : -199.3165330331147800
|
||
Iter. 8: Coupled cluster CC2 energy : -199.3165330414306311
|
||
|
||
CC2 energy converged to within 0.10D-07 is -199.316533041431
|
||
Final 2-norm of the CC vector function: 3.83575075D-06
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -198.7592750635
|
||
|
||
Total MP2 energy: -199.3114994056
|
||
|
||
Total CC2 energy: -199.3165330414
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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. 28
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8750906868 23.8124288966
|
||
2 0.9134783793 24.8570111459
|
||
3 0.9340937309 25.4179833989
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.441442354648416
|
||
@@ 1 2 -198.403054662157274
|
||
@@ 1 3 -198.382439310558453
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.8124 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1918 %
|
||
|
||
Double Excitation Contribution : 3.8082 %
|
||
|
||
||T1||/||T2|| : 5.0259
|
||
|
||
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 | | -0.680513 |
|
||
| 7 7 | 1 1 | 128 | | 0.680513 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 6 2 | 1 1 1 1 | 113 55 | 6383 | 0.040752 |
|
||
| 7 3 7 3 | 1 1 1 1 | 128 70 | 8198 | -0.040752 |
|
||
| 6 5 2 1 | 1 1 1 2 | 57 29 | 28920 | -0.053170 |
|
||
| 6 5 2 1 | 1 2 1 2 | 57 30 | 28921 | -0.042278 |
|
||
| 7 5 3 1 | 1 1 1 2 | 72 29 | 29880 | 0.053170 |
|
||
| 7 5 3 1 | 1 2 1 2 | 72 30 | 29881 | 0.042278 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9689
|
||
|
||
Printed all single excitations greater than 0.196155
|
||
|
||
Printed all double excitations greater than 0.039029
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.8570 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8012 %
|
||
|
||
Double Excitation Contribution : 5.1988 %
|
||
|
||
||T1||/||T2|| : 4.2703
|
||
|
||
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 | | -0.268479 |
|
||
| 2 2 | 1 1 | 55 | | -0.220226 |
|
||
| 3 3 | 1 1 | 70 | | -0.220226 |
|
||
| 6 6 | 1 1 | 113 | | 0.619447 |
|
||
| 7 7 | 1 1 | 128 | | 0.619447 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 128 113 | 8241 | -0.058592 |
|
||
| 6 5 2 1 | 1 1 1 2 | 57 29 | 28920 | 0.062318 |
|
||
| 6 5 2 1 | 1 2 1 2 | 57 30 | 28921 | 0.046080 |
|
||
| 7 5 3 1 | 1 1 1 2 | 72 29 | 29880 | 0.062318 |
|
||
| 7 5 3 1 | 1 2 1 2 | 72 30 | 29881 | 0.046080 |
|
||
| 2 5 6 1 | 1 1 1 2 | 114 29 | 33765 | -0.046080 |
|
||
| 3 5 7 1 | 1 1 1 2 | 129 29 | 35580 | -0.046080 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9779
|
||
|
||
Printed all single excitations greater than 0.194732
|
||
|
||
Printed all double excitations greater than 0.045602
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.4180 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2297 %
|
||
|
||
Double Excitation Contribution : 3.7703 %
|
||
|
||
||T1||/||T2|| : 5.0520
|
||
|
||
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 | | 0.894536 |
|
||
| 2 2 | 1 1 | 55 | | -0.235429 |
|
||
| 3 3 | 1 1 | 70 | | -0.235429 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 6 1 | 1 1 1 2 | 113 28 | 6356 | -0.043245 |
|
||
| 7 1 7 1 | 1 1 1 2 | 128 28 | 8156 | -0.043245 |
|
||
| 5 5 1 1 | 2 1 2 2 | 30 29 | 27759 | 0.039637 |
|
||
| 1 5 5 1 | 1 1 1 2 | 87 29 | 31065 | 0.045123 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9583
|
||
|
||
Printed all single excitations greater than 0.196193
|
||
|
||
Printed all double excitations greater than 0.038835
|
||
|
||
--------------------------
|
||
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 0.8279208950 22.5288735680
|
||
2 0.8589570076 23.3734091537
|
||
3 0.9109455493 24.7880893376
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.488612146477180
|
||
@@ 1 2 -198.457576033827479
|
||
@@ 1 3 -198.405587492084891
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.5289 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9466 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4756 % / 0.5778 %
|
||
|
||
||T1||/||T2|| : 9.6919
|
||
|
||
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 | | 0.228278 |
|
||
| 2 2 | 1 1 | 55 | | 0.268997 |
|
||
| 3 3 | 1 1 | 70 | | 0.268997 |
|
||
| 6 6 | 1 1 | 113 | | 0.617008 |
|
||
| 7 7 | 1 1 | 128 | | 0.617008 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | -0.024198 |
|
||
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 28920 | -0.022084 |
|
||
| 7 5 3 1 | 1 1 1 2 | 72 29 | (-) 29880 | -0.022084 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9797
|
||
|
||
|
||
Printed all single excitations greater than 0.198944
|
||
|
||
|
||
Printed all double excitations greater than 0.020527
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.3734 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6737 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4377 % / 0.8886 %
|
||
|
||
||T1||/||T2|| : 8.6254
|
||
|
||
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 | | -0.204009 |
|
||
| 3 3 | 1 1 | 70 | | 0.204009 |
|
||
| 6 6 | 1 1 | 113 | | -0.669655 |
|
||
| 7 7 | 1 1 | 128 | | 0.669655 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | 0.030235 |
|
||
| 6 5 2 1 | 1 1 1 2 | 57 29 | (+) 28920 | -0.023587 |
|
||
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 28920 | 0.024613 |
|
||
| 7 5 3 1 | 1 1 1 2 | 72 29 | (+) 29880 | 0.023587 |
|
||
| 7 5 3 1 | 1 1 1 2 | 72 29 | (-) 29880 | -0.024613 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9916
|
||
|
||
|
||
Printed all single excitations greater than 0.198669
|
||
|
||
|
||
Printed all double excitations greater than 0.023033
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.7881 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7824 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4183 % / 0.7994 %
|
||
|
||
||T1||/||T2|| : 9.0070
|
||
|
||
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 | | 0.943811 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 85 28 | (+) 3598 | -0.030450 |
|
||
| 6 1 6 1 | 1 1 1 2 | 113 28 | (-) 6356 | -0.022991 |
|
||
| 7 1 7 1 | 1 1 1 2 | 128 28 | (-) 8156 | -0.022991 |
|
||
| 1 5 5 1 | 1 1 1 2 | 87 29 | (-) 31065 | -0.024455 |
|
||
| 1 5 5 1 | 1 2 1 2 | 87 30 | (-) 31066 | -0.022120 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9454
|
||
|
||
|
||
Printed all single excitations greater than 0.198779
|
||
|
||
|
||
Printed all double excitations greater than 0.022069
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 31
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3109025363 8.4600883675
|
||
2 0.7201610884 19.5965800704
|
||
3 0.8634248616 23.4949856453
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -199.005630505116386
|
||
@@ 2 2 -198.596371952997885
|
||
@@ 2 3 -198.453108179834146
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4601 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8050 %
|
||
|
||
Double Excitation Contribution : 3.1950 %
|
||
|
||
||T1||/||T2|| : 5.5045
|
||
|
||
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 | | 0.929309 |
|
||
| 5 6 | 2 1 | 82 | | 0.313133 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.074456 |
|
||
| 6 5 1 1 | 13 10 2 2 | 28 38 | 30536 | 0.056867 |
|
||
| 4 5 7 1 | 7 9 1 2 | 115 37 | 30507 | -0.036177 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9858
|
||
|
||
Printed all single excitations greater than 0.196779
|
||
|
||
Printed all double excitations greater than 0.035749
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5966 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3083 %
|
||
|
||
Double Excitation Contribution : 4.6917 %
|
||
|
||
||T1||/||T2|| : 4.5071
|
||
|
||
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 | | -0.294226 |
|
||
| 5 6 | 2 1 | 82 | | 0.920326 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | 0.044442 |
|
||
| 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | 0.067789 |
|
||
| 5 5 2 1 | 25 11 1 2 | 55 39 | 30679 | 0.059878 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9715
|
||
|
||
Printed all single excitations greater than 0.195252
|
||
|
||
Printed all double excitations greater than 0.043321
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.4950 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0561 %
|
||
|
||
Double Excitation Contribution : 5.9439 %
|
||
|
||
||T1||/||T2|| : 3.9779
|
||
|
||
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 | | 0.957953 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 8 11 2 2 | 23 38 | 4315 | -0.053530 |
|
||
| 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | 0.112475 |
|
||
| 6 1 1 5 | 13 15 1 1 | 13 101 | 37829 | 0.081732 |
|
||
| 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | -0.057612 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9712
|
||
|
||
Printed all single excitations greater than 0.193965
|
||
|
||
Printed all double excitations greater than 0.048760
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 31
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2565003047 6.9797283423
|
||
2 0.7058408314 19.2069060553
|
||
3 0.8441153507 22.9695471252
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -199.060032736687560
|
||
@@ 2 2 -198.610692209995818
|
||
@@ 2 3 -198.472417690737046
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9797 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0139 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2735 % / 0.7126 %
|
||
|
||
||T1||/||T2|| : 10.0202
|
||
|
||
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 | | 0.930542 |
|
||
| 5 6 | 2 1 | 82 | | 0.341524 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.032821 |
|
||
| 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | -0.026606 |
|
||
| 4 5 7 1 | 4 10 1 2 | 112 38 | (-) 30620 | 0.020669 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9924
|
||
|
||
|
||
Printed all single excitations greater than 0.199011
|
||
|
||
|
||
Printed all double excitations greater than 0.019861
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2069 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3685 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5544 % / 1.0771 %
|
||
|
||
||T1||/||T2|| : 7.7649
|
||
|
||
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 | | -0.320348 |
|
||
| 5 6 | 2 1 | 82 | | 0.913887 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 24 11 1 2 | 54 39 | (+) 30678 | 0.042524 |
|
||
| 5 5 2 1 | 24 11 1 2 | 54 39 | (-) 30678 | -0.033917 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9699
|
||
|
||
|
||
Printed all single excitations greater than 0.198362
|
||
|
||
|
||
Printed all double excitations greater than 0.025546
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.9695 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7463 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8248 % / 1.4289 %
|
||
|
||
||T1||/||T2|| : 6.5857
|
||
|
||
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 | | 0.955015 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 5 15 2 1 | 20 99 | (+) 11388 | -0.050199 |
|
||
| 1 5 2 5 | 16 16 1 1 | 46 100 | (+) 11530 | -0.038495 |
|
||
| 6 1 1 5 | 12 15 1 1 | 12 101 | (-) 37828 | -0.056408 |
|
||
| 6 1 1 5 | 13 15 1 1 | 13 101 | (-) 37829 | -0.041066 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9596
|
||
|
||
|
||
Printed all single excitations greater than 0.197733
|
||
|
||
|
||
Printed all double excitations greater than 0.030025
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 39
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3109025363 8.4600883675
|
||
2 0.7201610884 19.5965800704
|
||
3 0.8634248616 23.4949856453
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -199.005630505116386
|
||
@@ 3 2 -198.596371952997885
|
||
@@ 3 3 -198.453108179834175
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4601 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8050 %
|
||
|
||
Double Excitation Contribution : 3.1950 %
|
||
|
||
||T1||/||T2|| : 5.5045
|
||
|
||
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 | | 0.929309 |
|
||
| 5 7 | 2 1 | 90 | | 0.313133 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.074456 |
|
||
| 7 5 1 1 | 12 20 1 2 | 12 48 | 31680 | 0.056867 |
|
||
| 1 5 7 1 | 10 19 1 2 | 99 47 | 31651 | -0.036177 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9858
|
||
|
||
Printed all single excitations greater than 0.196779
|
||
|
||
Printed all double excitations greater than 0.035749
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5966 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3083 %
|
||
|
||
Double Excitation Contribution : 4.6917 %
|
||
|
||
||T1||/||T2|| : 4.5071
|
||
|
||
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 | | -0.294226 |
|
||
| 5 7 | 2 1 | 90 | | 0.920326 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | 0.044442 |
|
||
| 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | 0.067789 |
|
||
| 5 5 3 1 | 1 21 1 2 | 39 49 | 31823 | 0.059878 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9715
|
||
|
||
Printed all single excitations greater than 0.195252
|
||
|
||
Printed all double excitations greater than 0.043321
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.4950 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0561 %
|
||
|
||
Double Excitation Contribution : 5.9439 %
|
||
|
||
||T1||/||T2|| : 3.9779
|
||
|
||
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 | | 0.957953 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 14 21 1 2 | 14 48 | 5466 | -0.053530 |
|
||
| 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | 0.112475 |
|
||
| 1 1 7 5 | 24 24 1 1 | 113 110 | 38973 | 0.081732 |
|
||
| 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | -0.057612 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9712
|
||
|
||
Printed all single excitations greater than 0.193965
|
||
|
||
Printed all double excitations greater than 0.048760
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 39
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2565003047 6.9797283423
|
||
2 0.7058408314 19.2069060553
|
||
3 0.8441153507 22.9695471252
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -199.060032736687560
|
||
@@ 3 2 -198.610692209995790
|
||
@@ 3 3 -198.472417690737075
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9797 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0139 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2735 % / 0.7126 %
|
||
|
||
||T1||/||T2|| : 10.0202
|
||
|
||
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 | | 0.930542 |
|
||
| 5 7 | 2 1 | 90 | | 0.341524 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.032821 |
|
||
| 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | -0.026606 |
|
||
| 1 5 7 1 | 22 20 1 2 | 111 48 | (-) 31779 | 0.020669 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9924
|
||
|
||
|
||
Printed all single excitations greater than 0.199011
|
||
|
||
|
||
Printed all double excitations greater than 0.019861
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2069 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3685 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5544 % / 1.0771 %
|
||
|
||
||T1||/||T2|| : 7.7649
|
||
|
||
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 | | -0.320348 |
|
||
| 5 7 | 2 1 | 90 | | 0.913887 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 8 21 1 2 | 38 49 | (+) 31822 | 0.042524 |
|
||
| 8 5 2 1 | 8 21 1 2 | 38 49 | (-) 31822 | -0.033917 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9699
|
||
|
||
|
||
Printed all single excitations greater than 0.198362
|
||
|
||
|
||
Printed all double excitations greater than 0.025546
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.9695 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7463 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8248 % / 1.4289 %
|
||
|
||
||T1||/||T2|| : 6.5857
|
||
|
||
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 | | 0.955015 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 7 26 2 1 | 22 110 | (+) 12666 | -0.038495 |
|
||
| 5 5 7 5 | 24 24 1 1 | 112 108 | (+) 12524 | -0.050199 |
|
||
| 1 1 7 5 | 23 24 1 1 | 112 110 | (-) 38972 | -0.056408 |
|
||
| 1 1 7 5 | 24 24 1 1 | 113 110 | (-) 38973 | -0.041066 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9596
|
||
|
||
|
||
Printed all single excitations greater than 0.197733
|
||
|
||
|
||
Printed all double excitations greater than 0.030025
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 55
|
||
Start vector guessed from diagonal
|
||
... selected element no. 70
|
||
Start vector guessed from diagonal
|
||
... selected element no. 32
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8750908468 23.8124332514
|
||
2 0.8752588061 23.8170036563
|
||
3 0.9621835793 26.1823470561
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -198.441442194613785
|
||
@@ 4 2 -198.441274235316740
|
||
@@ 4 3 -198.354349462158154
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.8124 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8096 %
|
||
|
||
Double Excitation Contribution : 4.1904 %
|
||
|
||
||T1||/||T2|| : 4.7817
|
||
|
||
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 | | 0.679119 |
|
||
| 7 6 | 1 1 | 55 | | 0.679200 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 2 26 2 2 | 10 54 | 43302 | 0.053062 |
|
||
| 8 5 1 1 | 3 26 2 2 | 11 54 | 43303 | 0.042190 |
|
||
| 4 5 5 1 | 3 28 1 1 | 49 28 | 41157 | 0.053068 |
|
||
| 4 5 5 1 | 4 28 1 1 | 50 28 | 41158 | 0.042196 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9652
|
||
|
||
Printed all single excitations greater than 0.195765
|
||
|
||
Printed all double excitations greater than 0.040941
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.8170 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0272 %
|
||
|
||
Double Excitation Contribution : 3.9728 %
|
||
|
||
||T1||/||T2|| : 4.9164
|
||
|
||
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 | | -0.677949 |
|
||
| 7 6 | 1 1 | 55 | | 0.678088 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 2 26 2 2 | 10 54 | 43302 | -0.052638 |
|
||
| 8 5 1 1 | 3 26 2 2 | 11 54 | 43303 | -0.041917 |
|
||
| 4 5 5 1 | 3 28 1 1 | 49 28 | 41157 | 0.052649 |
|
||
| 4 5 5 1 | 4 28 1 1 | 50 28 | 41158 | 0.041925 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9636
|
||
|
||
Printed all single excitations greater than 0.195987
|
||
|
||
Printed all double excitations greater than 0.039864
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.1823 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9702 %
|
||
|
||
Double Excitation Contribution : 6.0298 %
|
||
|
||
||T1||/||T2|| : 3.9477
|
||
|
||
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 | | 0.675106 |
|
||
| 3 2 | 1 1 | 17 | | 0.675167 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 2 5 | 7 7 1 1 | 23 93 | 46591 | 0.081967 |
|
||
| 7 1 2 5 | 8 7 1 1 | 24 93 | 46592 | 0.059352 |
|
||
| 3 2 6 6 | 14 5 1 1 | 68 118 | 48736 | 0.081955 |
|
||
| 3 2 6 6 | 15 5 1 1 | 69 118 | 48737 | 0.059348 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9655
|
||
|
||
Printed all single excitations greater than 0.193876
|
||
|
||
Printed all double excitations greater than 0.049111
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 55
|
||
Start vector guessed from diagonal
|
||
... selected element no. 70
|
||
Start vector guessed from diagonal
|
||
... selected element no. 32
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8589572201 23.3734149362
|
||
2 0.8757654747 23.8307908091
|
||
3 0.9558102312 26.0089194337
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -198.457575821324980
|
||
@@ 4 2 -198.440767566759718
|
||
@@ 4 3 -198.360722810203612
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.3734 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6737 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4377 % / 0.8886 %
|
||
|
||
||T1||/||T2|| : 8.6254
|
||
|
||
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 | | 0.204015 |
|
||
| 3 2 | 1 1 | 17 | | 0.204017 |
|
||
| 6 7 | 1 1 | 70 | | 0.669650 |
|
||
| 7 6 | 1 1 | 55 | | 0.669656 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 2 26 2 2 | 10 54 | (+) 43302 | 0.023588 |
|
||
| 8 5 1 1 | 2 26 2 2 | 10 54 | (-) 43302 | -0.024613 |
|
||
| 4 5 5 1 | 3 28 1 1 | 49 28 | (+) 41157 | 0.023588 |
|
||
| 4 5 5 1 | 3 28 1 1 | 49 28 | (-) 41157 | -0.024614 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9912
|
||
|
||
|
||
Printed all single excitations greater than 0.198669
|
||
|
||
|
||
Printed all double excitations greater than 0.023033
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.8308 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4720 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5027 % / 1.0252 %
|
||
|
||
||T1||/||T2|| : 8.0278
|
||
|
||
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 | | -0.686770 |
|
||
| 7 6 | 1 1 | 55 | | 0.686777 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 2 26 2 2 | 10 54 | (+) 43302 | -0.025545 |
|
||
| 8 5 1 1 | 2 26 2 2 | 10 54 | (-) 43302 | 0.026687 |
|
||
| 4 5 5 1 | 3 28 1 1 | 49 28 | (+) 41157 | 0.025545 |
|
||
| 4 5 5 1 | 3 28 1 1 | 49 28 | (-) 41157 | -0.026687 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9726
|
||
|
||
|
||
Printed all single excitations greater than 0.198466
|
||
|
||
|
||
Printed all double excitations greater than 0.024722
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.0089 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5511 %
|
||
|
||
Double Excitation Contribution (+/-): 0.9061 % / 1.5428 %
|
||
|
||
||T1||/||T2|| : 6.3115
|
||
|
||
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 | | 0.670158 |
|
||
| 3 2 | 1 1 | 17 | | 0.670232 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 6 1 | 1 1 1 2 | 81 16 | (+) 1821 | -0.038780 |
|
||
| 3 5 1 6 | 1 9 2 1 | 16 89 | (+) 10224 | -0.038771 |
|
||
| 7 1 2 5 | 7 7 1 1 | 23 93 | (-) 46591 | -0.042067 |
|
||
| 3 2 6 6 | 14 5 1 1 | 68 118 | (-) 48736 | -0.042058 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9512
|
||
|
||
|
||
Printed all single excitations greater than 0.197536
|
||
|
||
|
||
Printed all double excitations greater than 0.031298
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 29
|
||
Start vector guessed from diagonal
|
||
... selected element no.114
|
||
Start vector guessed from diagonal
|
||
... selected element no.129
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6706134297 18.2483196919
|
||
2 0.7384888770 20.0953045668
|
||
3 0.8194845612 22.2993092482
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.645919611731188
|
||
@@ 5 2 -198.578044164432185
|
||
@@ 5 3 -198.497048480257348
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2483 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4408 %
|
||
|
||
Double Excitation Contribution : 3.5592 %
|
||
|
||
||T1||/||T2|| : 5.2054
|
||
|
||
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 | | 0.421407 |
|
||
| 3 7 | 1 1 | 129 | | 0.421407 |
|
||
| 5 1 | 1 2 | 29 | | 0.747216 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 26 3 1 2 | 26 30 | 4173 | 0.039973 |
|
||
| 5 1 1 1 | 13 3 2 2 | 41 30 | 4188 | 0.039973 |
|
||
| 5 1 1 1 | 28 3 2 2 | 56 30 | 4203 | 0.047082 |
|
||
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.053409 |
|
||
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.038276 |
|
||
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.038276 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9616
|
||
|
||
Printed all single excitations greater than 0.196409
|
||
|
||
Printed all double excitations greater than 0.037732
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.0953 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7634 %
|
||
|
||
Double Excitation Contribution : 4.2366 %
|
||
|
||
||T1||/||T2|| : 4.7543
|
||
|
||
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 | | 0.689600 |
|
||
| 3 7 | 1 1 | 129 | | -0.689600 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | 0.056281 |
|
||
| 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | -0.056281 |
|
||
| 5 1 1 1 | 26 3 1 2 | 26 30 | 4173 | 0.044013 |
|
||
| 5 1 1 1 | 13 3 2 2 | 41 30 | 4188 | -0.044013 |
|
||
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.065650 |
|
||
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | 0.065650 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9848
|
||
|
||
Printed all single excitations greater than 0.195718
|
||
|
||
Printed all double excitations greater than 0.041166
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.2993 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3951 %
|
||
|
||
Double Excitation Contribution : 4.6049 %
|
||
|
||
||T1||/||T2|| : 4.5515
|
||
|
||
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 | | -0.528034 |
|
||
| 3 7 | 1 1 | 129 | | -0.528034 |
|
||
| 5 1 | 1 2 | 29 | | 0.584238 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | -0.060419 |
|
||
| 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | -0.060419 |
|
||
| 5 1 1 1 | 28 3 2 2 | 56 30 | 4203 | 0.044926 |
|
||
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.044490 |
|
||
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | 0.054417 |
|
||
| 1 6 5 6 | 14 1 1 1 | 100 113 | 16116 | 0.044678 |
|
||
| 6 7 2 7 | 14 1 1 1 | 70 128 | 18231 | 0.044678 |
|
||
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | 0.054417 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9593
|
||
|
||
Printed all single excitations greater than 0.195341
|
||
|
||
Printed all double excitations greater than 0.042918
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 29
|
||
Start vector guessed from diagonal
|
||
... selected element no.114
|
||
Start vector guessed from diagonal
|
||
... selected element no.129
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4986187042 13.5681051350
|
||
2 0.7050630634 19.1857419114
|
||
3 0.7260527618 19.7569006570
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.817914337202978
|
||
@@ 5 2 -198.611469977995654
|
||
@@ 5 3 -198.590480279670260
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.5681 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4409 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1558 % / 0.4033 %
|
||
|
||
||T1||/||T2|| : 13.3362
|
||
|
||
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 | | 0.917837 |
|
||
| 5 1 | 2 2 | 30 | | 0.375623 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.003895 |
|
||
| 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | -0.007917 |
|
||
| 5 1 1 1 | 3 1 2 1 | 31 1 | (-) 31 | -0.007431 |
|
||
| 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.004700 |
|
||
| 5 1 1 1 | 10 1 2 1 | 38 1 | (-) 38 | 0.004471 |
|
||
| 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | -0.006234 |
|
||
| 5 1 1 1 | 28 2 1 1 | 28 2 | (-) 171 | -0.003079 |
|
||
| 5 1 1 1 | 2 2 2 1 | 30 2 | (-) 173 | -0.003821 |
|
||
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | 0.011707 |
|
||
| 5 1 1 1 | 7 2 1 2 | 7 29 | (-) 4011 | 0.006835 |
|
||
| 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 4032 | -0.003163 |
|
||
| 5 1 1 1 | 15 2 2 2 | 43 29 | (-) 4047 | -0.003163 |
|
||
| 5 1 1 1 | 3 3 1 2 | 3 30 | (-) 4150 | -0.004125 |
|
||
| 5 1 1 1 | 4 3 1 2 | 4 30 | (-) 4151 | 0.006751 |
|
||
| 5 1 1 1 | 6 3 1 2 | 6 30 | (-) 4153 | 0.005562 |
|
||
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | -0.007222 |
|
||
| 5 1 1 1 | 28 3 1 2 | 28 30 | (-) 4175 | -0.003899 |
|
||
| 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | -0.007222 |
|
||
| 5 1 1 1 | 15 3 2 2 | 43 30 | (-) 4190 | -0.003899 |
|
||
| 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | 0.011077 |
|
||
| 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.005871 |
|
||
| 5 1 1 1 | 23 6 1 2 | 23 33 | (-) 4599 | 0.003639 |
|
||
| 5 1 1 1 | 10 6 2 2 | 38 33 | (-) 4614 | 0.003639 |
|
||
| 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | -0.007164 |
|
||
| 5 1 1 1 | 25 7 2 2 | 53 34 | (-) 4772 | -0.003491 |
|
||
| 5 1 1 1 | 22 9 2 2 | 50 36 | (-) 5055 | 0.004033 |
|
||
| 5 1 1 1 | 20 11 2 2 | 48 38 | (-) 5339 | -0.003232 |
|
||
| 6 1 2 1 | 2 1 1 1 | 58 1 | (-) 58 | -0.003125 |
|
||
| 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | -0.006234 |
|
||
| 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.013634 |
|
||
| 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | -0.009896 |
|
||
| 6 1 2 1 | 5 2 1 2 | 61 29 | (+) 4065 | 0.004934 |
|
||
| 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.005678 |
|
||
| 7 1 3 1 | 2 1 1 1 | 73 1 | (-) 73 | -0.003125 |
|
||
| 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.008613 |
|
||
| 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | -0.006019 |
|
||
| 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | 0.005695 |
|
||
| 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | -0.007260 |
|
||
| 7 1 3 1 | 14 3 1 2 | 85 30 | (+) 4232 | 0.003176 |
|
||
| 7 1 3 1 | 14 3 1 2 | 85 30 | (-) 4232 | -0.004649 |
|
||
| 7 1 3 1 | 10 6 1 2 | 81 33 | (+) 4657 | -0.003504 |
|
||
| 7 1 3 1 | 10 6 1 2 | 81 33 | (-) 4657 | 0.003785 |
|
||
| 7 1 3 1 | 11 6 1 2 | 82 33 | (+) 4658 | -0.003315 |
|
||
| 7 1 3 1 | 11 6 1 2 | 82 33 | (-) 4658 | 0.003476 |
|
||
| 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | 0.005695 |
|
||
| 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | -0.007260 |
|
||
| 1 1 5 1 | 14 3 1 2 | 100 30 | (+) 4247 | 0.003176 |
|
||
| 1 1 5 1 | 14 3 1 2 | 100 30 | (-) 4247 | -0.004649 |
|
||
| 1 1 5 1 | 10 6 1 2 | 96 33 | (+) 4672 | -0.003504 |
|
||
| 1 1 5 1 | 10 6 1 2 | 96 33 | (-) 4672 | 0.003785 |
|
||
| 1 1 5 1 | 11 6 1 2 | 97 33 | (+) 4673 | -0.003315 |
|
||
| 1 1 5 1 | 11 6 1 2 | 97 33 | (-) 4673 | 0.003476 |
|
||
| 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.003430 |
|
||
| 2 1 6 1 | 5 1 1 1 | 118 1 | (-) 118 | -0.003102 |
|
||
| 2 1 6 1 | 8 1 1 2 | 121 28 | (+) 3982 | 0.004146 |
|
||
| 2 1 6 1 | 10 1 1 2 | 123 28 | (+) 3984 | 0.005594 |
|
||
| 2 1 6 1 | 2 2 1 2 | 115 29 | (-) 4119 | -0.003017 |
|
||
| 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.003430 |
|
||
| 3 1 7 1 | 5 1 1 1 | 133 1 | (-) 133 | -0.003102 |
|
||
| 3 1 7 1 | 15 1 1 2 | 143 28 | (-) 4004 | 0.005227 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 8037 | -0.004226 |
|
||
| 5 2 1 2 | 27 5 1 1 | 27 59 | (-) 8321 | -0.003532 |
|
||
| 5 2 1 2 | 24 8 1 1 | 24 62 | (-) 8747 | 0.002999 |
|
||
| 5 3 1 3 | 14 3 1 1 | 14 72 | (-) 10167 | -0.004226 |
|
||
| 5 3 1 3 | 12 5 1 1 | 12 74 | (-) 10451 | -0.003532 |
|
||
| 5 3 1 3 | 9 8 1 1 | 9 77 | (-) 10877 | 0.002999 |
|
||
| 1 5 5 5 | 4 2 1 1 | 90 86 | (-) 12245 | -0.003279 |
|
||
| 3 5 7 5 | 14 2 1 1 | 142 86 | (-) 12297 | -0.006931 |
|
||
| 3 5 7 5 | 11 5 1 1 | 139 89 | (-) 12723 | 0.003277 |
|
||
| 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | -0.003385 |
|
||
| 6 6 2 6 | 7 1 1 1 | 63 113 | (+) 16079 | -0.003240 |
|
||
| 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | -0.004217 |
|
||
| 6 6 2 6 | 9 1 1 1 | 65 113 | (-) 16081 | -0.003292 |
|
||
| 6 6 2 6 | 6 2 1 1 | 62 114 | (+) 16221 | 0.003924 |
|
||
| 6 6 2 6 | 6 2 1 1 | 62 114 | (-) 16221 | 0.003267 |
|
||
| 6 6 2 6 | 5 3 1 1 | 61 115 | (-) 16363 | -0.003470 |
|
||
| 6 6 2 6 | 7 3 1 1 | 63 115 | (-) 16365 | -0.003071 |
|
||
| 1 6 5 6 | 27 3 1 1 | 113 115 | (-) 16415 | -0.003736 |
|
||
| 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | -0.007414 |
|
||
| 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | 0.010314 |
|
||
| 2 6 6 6 | 2 2 1 1 | 115 114 | (-) 16274 | 0.003652 |
|
||
| 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | -0.003385 |
|
||
| 5 7 1 7 | 20 1 2 1 | 48 128 | (+) 18209 | -0.003240 |
|
||
| 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | -0.004217 |
|
||
| 5 7 1 7 | 22 1 2 1 | 50 128 | (-) 18211 | -0.003292 |
|
||
| 5 7 1 7 | 19 2 2 1 | 47 129 | (+) 18351 | 0.003924 |
|
||
| 5 7 1 7 | 19 2 2 1 | 47 129 | (-) 18351 | 0.003267 |
|
||
| 5 7 1 7 | 18 3 2 1 | 46 130 | (-) 18493 | -0.003470 |
|
||
| 5 7 1 7 | 20 3 2 1 | 48 130 | (-) 18495 | -0.003071 |
|
||
| 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | -0.007414 |
|
||
| 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | 0.010314 |
|
||
| 1 7 5 7 | 14 2 1 1 | 100 129 | (-) 18404 | 0.003652 |
|
||
| 1 7 5 7 | 12 3 1 1 | 98 130 | (-) 18545 | -0.003736 |
|
||
| 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.003427 |
|
||
| 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | -0.003621 |
|
||
| 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | 0.004176 |
|
||
| 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | -0.005116 |
|
||
| 6 1 1 2 | 3 2 2 1 | 18 32 | (+) 23920 | -0.003218 |
|
||
| 6 1 1 2 | 1 5 2 1 | 16 35 | (+) 24266 | 0.003053 |
|
||
| 8 1 3 2 | 8 1 1 1 | 66 31 | (+) 23852 | 0.003642 |
|
||
| 2 6 5 5 | 15 2 1 1 | 81 67 | (+) 28043 | 0.005518 |
|
||
| 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | -0.006872 |
|
||
| 2 6 5 5 | 15 3 1 1 | 81 68 | (-) 28159 | 0.003445 |
|
||
| 2 6 5 5 | 15 4 1 1 | 81 69 | (+) 28275 | 0.003449 |
|
||
| 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.003427 |
|
||
| 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | -0.003621 |
|
||
| 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | 0.004176 |
|
||
| 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | -0.005116 |
|
||
| 7 1 1 3 | 3 2 2 1 | 18 40 | (+) 38304 | -0.003218 |
|
||
| 7 1 1 3 | 1 5 2 1 | 16 43 | (+) 38650 | 0.003053 |
|
||
| 5 1 3 3 | 28 1 1 1 | 66 39 | (+) 38236 | 0.003642 |
|
||
| 4 7 6 5 | 8 2 1 1 | 89 67 | (+) 41507 | 0.005518 |
|
||
| 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | -0.006872 |
|
||
| 4 7 6 5 | 8 3 1 1 | 89 68 | (-) 41623 | 0.003445 |
|
||
| 4 7 6 5 | 8 4 1 1 | 89 69 | (+) 41739 | 0.003449 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9933
|
||
|
||
|
||
Printed all single excitations greater than 0.199440
|
||
|
||
|
||
Printed all double excitations greater than 0.002991
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.1857 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6688 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5521 % / 0.7791 %
|
||
|
||
||T1||/||T2|| : 8.6092
|
||
|
||
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 | | 0.689941 |
|
||
| 3 7 | 1 1 | 129 | | 0.689941 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 4031 | 0.027729 |
|
||
| 5 1 1 1 | 14 2 2 2 | 42 29 | (-) 4046 | 0.027729 |
|
||
| 6 1 1 2 | 1 1 2 1 | 16 31 | (+) 23802 | -0.024850 |
|
||
| 7 1 1 3 | 1 1 2 1 | 16 39 | (+) 38186 | -0.024850 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9771
|
||
|
||
|
||
Printed all single excitations greater than 0.198664
|
||
|
||
|
||
Printed all double excitations greater than 0.023076
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.7569 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5099 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5170 % / 0.9731 %
|
||
|
||
||T1||/||T2|| : 8.1308
|
||
|
||
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 | | -0.697334 |
|
||
| 3 7 | 1 1 | 129 | | 0.697334 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 4031 | -0.027906 |
|
||
| 5 1 1 1 | 14 2 2 2 | 42 29 | (-) 4046 | 0.027906 |
|
||
| 1 6 5 6 | 14 1 1 1 | 100 113 | (-) 16116 | -0.026735 |
|
||
| 6 7 2 7 | 14 1 1 1 | 70 128 | (-) 18231 | 0.026735 |
|
||
| 6 1 1 2 | 1 1 2 1 | 16 31 | (+) 23802 | 0.026673 |
|
||
| 7 1 1 3 | 1 1 2 1 | 16 39 | (+) 38186 | -0.026673 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9884
|
||
|
||
|
||
Printed all single excitations greater than 0.198504
|
||
|
||
|
||
Printed all double excitations greater than 0.024414
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no. 83
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5345399046 14.5455707185
|
||
2 0.6335746924 17.2404443796
|
||
3 0.8168988542 22.2289485817
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.781993136871023
|
||
@@ 6 2 -198.682958349067377
|
||
@@ 6 3 -198.499634187251530
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5456 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5062 %
|
||
|
||
Double Excitation Contribution : 4.4938 %
|
||
|
||
||T1||/||T2|| : 4.6101
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 31 | | 0.922961 |
|
||
| 5 2 | 2 1 | 32 | | 0.308685 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.102929 |
|
||
| 5 2 1 1 | 13 10 1 2 | 13 25 | 3445 | 0.073508 |
|
||
| 7 2 3 1 | 10 1 1 1 | 81 1 | 81 | -0.046582 |
|
||
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | -0.050232 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9838
|
||
|
||
Printed all single excitations greater than 0.195455
|
||
|
||
Printed all double excitations greater than 0.042397
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2404 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5810 %
|
||
|
||
Double Excitation Contribution : 4.4190 %
|
||
|
||
||T1||/||T2|| : 4.6508
|
||
|
||
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 | | 0.964355 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 20 9 1 2 | 106 24 | 3395 | 0.061191 |
|
||
| 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.077203 |
|
||
| 2 5 6 6 | 13 12 1 1 | 126 92 | 13139 | -0.052083 |
|
||
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.051966 |
|
||
| 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | -0.042322 |
|
||
| 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | -0.048335 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9743
|
||
|
||
Printed all single excitations greater than 0.195531
|
||
|
||
Printed all double excitations greater than 0.042043
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.2289 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6673 %
|
||
|
||
Double Excitation Contribution : 4.3327 %
|
||
|
||
||T1||/||T2|| : 4.6990
|
||
|
||
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 | | 0.956904 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 21 9 1 2 | 107 24 | 3396 | 0.059719 |
|
||
| 3 2 7 1 | 6 8 1 2 | 134 23 | 3280 | 0.073786 |
|
||
| 2 5 6 6 | 14 12 1 1 | 127 92 | 13140 | -0.045869 |
|
||
| 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | -0.051991 |
|
||
| 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | -0.044106 |
|
||
| 1 5 6 5 | 18 17 1 1 | 99 101 | 28287 | -0.048029 |
|
||
| 4 5 7 5 | 6 17 1 1 | 114 101 | 28302 | -0.041947 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9672
|
||
|
||
Printed all single excitations greater than 0.195619
|
||
|
||
Printed all double excitations greater than 0.041630
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no. 83
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4903361582 13.3427255919
|
||
2 0.6208353916 16.8937903724
|
||
3 0.8132802694 22.1304818802
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.826196883263435
|
||
@@ 6 2 -198.695697649813184
|
||
@@ 6 3 -198.503252772059199
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3427 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7847 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2972 % / 0.9181 %
|
||
|
||
||T1||/||T2|| : 9.0159
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 31 | | 0.931997 |
|
||
| 5 2 | 2 1 | 32 | | 0.332298 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.042185 |
|
||
| 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | 0.033558 |
|
||
| 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | -0.024251 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9912
|
||
|
||
|
||
Printed all single excitations greater than 0.198781
|
||
|
||
|
||
Printed all double excitations greater than 0.022048
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8938 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4455 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5518 % / 1.0027 %
|
||
|
||
||T1||/||T2|| : 7.9579
|
||
|
||
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 | | 0.978678 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 20 9 1 2 | 106 24 | (-) 3395 | 0.030175 |
|
||
| 3 2 7 1 | 5 8 1 2 | 133 23 | (-) 3279 | 0.038468 |
|
||
| 6 1 1 1 | 7 12 2 2 | 22 39 | (+) 21018 | -0.027711 |
|
||
| 4 1 7 1 | 4 10 1 2 | 112 37 | (+) 20876 | -0.037281 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9810
|
||
|
||
|
||
Printed all single excitations greater than 0.198439
|
||
|
||
|
||
Printed all double excitations greater than 0.024936
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.1305 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4400 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5311 % / 1.0289 %
|
||
|
||
||T1||/||T2|| : 7.9438
|
||
|
||
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 | | 0.967629 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 21 9 1 2 | 107 24 | (-) 3396 | 0.029633 |
|
||
| 3 2 7 1 | 6 8 1 2 | 134 23 | (-) 3280 | 0.036705 |
|
||
| 6 1 1 1 | 8 12 2 2 | 23 39 | (+) 21019 | -0.025671 |
|
||
| 4 1 7 1 | 5 10 1 2 | 113 37 | (+) 20877 | -0.037514 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9698
|
||
|
||
|
||
Printed all single excitations greater than 0.198434
|
||
|
||
|
||
Printed all double excitations greater than 0.024980
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 39
|
||
Start vector guessed from diagonal
|
||
... selected element no. 91
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5345399046 14.5455707185
|
||
2 0.6335746924 17.2404443796
|
||
3 0.8168988542 22.2289485817
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.781993136871023
|
||
@@ 7 2 -198.682958349067349
|
||
@@ 7 3 -198.499634187251530
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5456 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5062 %
|
||
|
||
Double Excitation Contribution : 4.4938 %
|
||
|
||
||T1||/||T2|| : 4.6101
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 39 | | 0.922961 |
|
||
| 5 3 | 2 1 | 40 | | 0.308685 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.102929 |
|
||
| 5 3 1 1 | 21 10 1 2 | 21 25 | 3453 | 0.073508 |
|
||
| 1 3 5 1 | 3 1 1 1 | 89 1 | 89 | -0.046582 |
|
||
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | -0.050232 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9838
|
||
|
||
Printed all single excitations greater than 0.195455
|
||
|
||
Printed all double excitations greater than 0.042397
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2404 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5810 %
|
||
|
||
Double Excitation Contribution : 4.4190 %
|
||
|
||
||T1||/||T2|| : 4.6508
|
||
|
||
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 | | 0.964355 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 3 6 1 | 1 9 1 2 | 114 24 | 3403 | 0.061191 |
|
||
| 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.077203 |
|
||
| 5 5 1 7 | 15 17 1 1 | 15 105 | 14887 | -0.052083 |
|
||
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.051966 |
|
||
| 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | -0.048335 |
|
||
| 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | -0.042322 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9743
|
||
|
||
Printed all single excitations greater than 0.195531
|
||
|
||
Printed all double excitations greater than 0.042043
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.2289 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6673 %
|
||
|
||
Double Excitation Contribution : 4.3327 %
|
||
|
||
||T1||/||T2|| : 4.6990
|
||
|
||
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 | | 0.956904 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 3 6 1 | 2 9 1 2 | 115 24 | 3404 | 0.059719 |
|
||
| 3 3 7 1 | 14 8 1 2 | 142 23 | 3288 | 0.073786 |
|
||
| 5 5 1 7 | 16 17 1 1 | 16 105 | 14888 | -0.045869 |
|
||
| 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | -0.044106 |
|
||
| 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | -0.051991 |
|
||
| 3 5 5 5 | 9 27 1 1 | 75 111 | 39167 | -0.041947 |
|
||
| 1 5 7 5 | 1 27 1 1 | 90 111 | 39182 | -0.048029 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9672
|
||
|
||
Printed all single excitations greater than 0.195619
|
||
|
||
Printed all double excitations greater than 0.041630
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 39
|
||
Start vector guessed from diagonal
|
||
... selected element no. 91
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4903361582 13.3427255919
|
||
2 0.6208353916 16.8937903724
|
||
3 0.8132802694 22.1304818802
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.826196883263464
|
||
@@ 7 2 -198.695697649813184
|
||
@@ 7 3 -198.503252772059199
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3427 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7847 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2972 % / 0.9181 %
|
||
|
||
||T1||/||T2|| : 9.0159
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 39 | | 0.931997 |
|
||
| 5 3 | 2 1 | 40 | | 0.332298 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.042185 |
|
||
| 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | 0.033558 |
|
||
| 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | -0.024251 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9912
|
||
|
||
|
||
Printed all single excitations greater than 0.198781
|
||
|
||
|
||
Printed all double excitations greater than 0.022048
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8938 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4455 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5518 % / 1.0027 %
|
||
|
||
||T1||/||T2|| : 7.9579
|
||
|
||
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 | | 0.978678 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 3 6 1 | 1 9 1 2 | 114 24 | (-) 3403 | 0.030175 |
|
||
| 3 3 7 1 | 13 8 1 2 | 141 23 | (-) 3287 | 0.038468 |
|
||
| 4 1 6 1 | 7 20 1 2 | 88 47 | (+) 31756 | -0.037281 |
|
||
| 1 1 7 1 | 25 21 1 2 | 114 48 | (+) 31898 | -0.027711 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9810
|
||
|
||
|
||
Printed all single excitations greater than 0.198439
|
||
|
||
|
||
Printed all double excitations greater than 0.024936
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.1305 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4400 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5311 % / 1.0289 %
|
||
|
||
||T1||/||T2|| : 7.9438
|
||
|
||
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 | | 0.967629 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 3 6 1 | 2 9 1 2 | 115 24 | (-) 3404 | 0.029633 |
|
||
| 3 3 7 1 | 14 8 1 2 | 142 23 | (-) 3288 | 0.036705 |
|
||
| 4 1 6 1 | 8 20 1 2 | 89 47 | (+) 31757 | -0.037514 |
|
||
| 1 1 7 1 | 26 21 1 2 | 115 48 | (+) 31899 | -0.025671 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9698
|
||
|
||
|
||
Printed all single excitations greater than 0.198434
|
||
|
||
|
||
Printed all double excitations greater than 0.024980
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 70
|
||
Start vector guessed from diagonal
|
||
... selected element no. 55
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7384894024 20.0953188642
|
||
2 0.7407438486 20.1566654657
|
||
3 1.0987605571 29.8987956742
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.578043639013259
|
||
@@ 8 2 -198.575789192822157
|
||
@@ 8 3 -198.217772484324314
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.0953 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7634 %
|
||
|
||
Double Excitation Contribution : 4.2366 %
|
||
|
||
||T1||/||T2|| : 4.7544
|
||
|
||
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 | | 0.689578 |
|
||
| 3 6 | 1 1 | 55 | | 0.689622 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 22 2 1 1 | 22 18 | 2453 | 0.044017 |
|
||
| 5 3 1 2 | 9 2 2 1 | 37 18 | 2468 | 0.044014 |
|
||
| 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | 0.056282 |
|
||
| 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.056278 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9805
|
||
|
||
Printed all single excitations greater than 0.195718
|
||
|
||
Printed all double excitations greater than 0.041166
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.1567 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9057 %
|
||
|
||
Double Excitation Contribution : 4.0943 %
|
||
|
||
||T1||/||T2|| : 4.8399
|
||
|
||
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 | | 0.689913 |
|
||
| 3 6 | 1 1 | 55 | | -0.689880 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 22 2 1 1 | 22 18 | 2453 | -0.044032 |
|
||
| 5 3 1 2 | 9 2 2 1 | 37 18 | 2468 | 0.044034 |
|
||
| 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | -0.056311 |
|
||
| 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.056314 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9809
|
||
|
||
Printed all single excitations greater than 0.195863
|
||
|
||
Printed all double excitations greater than 0.040469
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.8988 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0666 %
|
||
|
||
Double Excitation Contribution : 5.9334 %
|
||
|
||
||T1||/||T2|| : 3.9817
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 32 | | 0.684064 |
|
||
| 7 2 | 1 1 | 17 | | 0.684106 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 2 | 4 2 1 1 | 60 18 | 2491 | 0.058689 |
|
||
| 7 3 3 2 | 4 2 1 1 | 75 18 | 2506 | 0.058684 |
|
||
| 2 3 6 2 | 6 1 1 1 | 119 17 | 2407 | 0.079863 |
|
||
| 3 3 7 2 | 6 1 1 1 | 134 17 | 2422 | 0.079858 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9775
|
||
|
||
Printed all single excitations greater than 0.193976
|
||
|
||
Printed all double excitations greater than 0.048717
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 70
|
||
Start vector guessed from diagonal
|
||
... selected element no. 55
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7260543373 19.7569435301
|
||
2 0.7411521340 20.1677754754
|
||
3 1.0915969257 29.7038633478
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.590478704113082
|
||
@@ 8 2 -198.575380907464279
|
||
@@ 8 3 -198.224936115724205
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.7569 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5099 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5170 % / 0.9731 %
|
||
|
||
||T1||/||T2|| : 8.1309
|
||
|
||
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 | | 0.697314 |
|
||
| 3 6 | 1 1 | 55 | | 0.697354 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | 0.027906 |
|
||
| 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.027905 |
|
||
| 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | -0.026673 |
|
||
| 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.026672 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9877
|
||
|
||
|
||
Printed all single excitations greater than 0.198504
|
||
|
||
|
||
Printed all double excitations greater than 0.024414
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.1678 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3974 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5502 % / 1.0524 %
|
||
|
||
||T1||/||T2|| : 7.8357
|
||
|
||
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 | | 0.698827 |
|
||
| 3 6 | 1 1 | 55 | | -0.698812 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | -0.028529 |
|
||
| 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.028530 |
|
||
| 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | 0.027263 |
|
||
| 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.027264 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9899
|
||
|
||
|
||
Printed all single excitations greater than 0.198391
|
||
|
||
|
||
Printed all double excitations greater than 0.025319
|
||
|
||
|
||
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 : 97.6774 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8406 % / 1.4820 %
|
||
|
||
||T1||/||T2|| : 6.4850
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 32 | | 0.695806 |
|
||
| 7 2 | 1 1 | 17 | | 0.695766 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 3 6 2 | 6 1 1 1 | 119 17 | (+) 2407 | 0.037493 |
|
||
| 2 3 6 2 | 6 1 1 1 | 119 17 | (-) 2407 | 0.040644 |
|
||
| 3 3 7 2 | 6 1 1 1 | 134 17 | (+) 2422 | 0.037496 |
|
||
| 3 3 7 2 | 6 1 1 1 | 134 17 | (-) 2422 | 0.040647 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9871
|
||
|
||
|
||
Printed all single excitations greater than 0.197664
|
||
|
||
|
||
Printed all double excitations greater than 0.030480
|
||
|
||
|
||
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 : -199.3165330414306311
|
||
Iter. 1: Coupled cluster CCSD energy : -199.3048170124822036
|
||
Iter. 2: Coupled cluster CCSD energy : -199.3118701394134291
|
||
Iter. 3: Coupled cluster CCSD energy : -199.3129658118764098
|
||
Iter. 4: Coupled cluster CCSD energy : -199.3130025033385664
|
||
Iter. 5: Coupled cluster CCSD energy : -199.3130235785185675
|
||
Iter. 6: Coupled cluster CCSD energy : -199.3130143792807019
|
||
Iter. 7: Coupled cluster CCSD energy : -199.3130126405200429
|
||
Iter. 8: Coupled cluster CCSD energy : -199.3130124437913651
|
||
Iter. 9: Coupled cluster CCSD energy : -199.3130122434689042
|
||
Iter. 10: Coupled cluster CCSD energy : -199.3130122258125141
|
||
Iter. 11: Coupled cluster CCSD energy : -199.3130122053028970
|
||
Iter. 12: Coupled cluster CCSD energy : -199.3130122033543898
|
||
|
||
CCSD energy converged to within 0.10D-07 is -199.313012203354
|
||
Final 2-norm of the CC vector function: 6.26203625D-08
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -198.7592750635
|
||
|
||
Total RSTAR energy: -199.3165330414
|
||
|
||
Total CCSD energy: -199.3130122034
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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 0.8122233323 22.1017211590
|
||
2 0.8219914038 22.3675239058
|
||
3 0.8850969372 24.0847128199
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.500788871074178
|
||
@@ 1 2 -198.491020799564097
|
||
@@ 1 3 -198.427915266202348
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.1017 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.6125 %
|
||
|
||
Double Excitation Contribution : 94.3875 %
|
||
|
||
||T1||/||T2|| : 0.2438
|
||
|
||
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 | | 0.165761 |
|
||
| 7 7 | 1 1 | 128 | | -0.165761 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.523343 |
|
||
| 5 5 6 6 | 2 1 1 1 | 82 81 | 13555 | 0.356531 |
|
||
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.523343 |
|
||
| 5 5 7 7 | 2 1 1 1 | 90 89 | 21033 | -0.356531 |
|
||
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | -0.200596 |
|
||
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.200596 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9682
|
||
|
||
Printed all single excitations greater than 0.047382
|
||
|
||
Printed all double excitations greater than 0.194306
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.3675 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.5776 %
|
||
|
||
Double Excitation Contribution : 93.4224 %
|
||
|
||
||T1||/||T2|| : 0.2653
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 1 | 85 | | 0.156737 |
|
||
| 6 6 | 1 1 | 113 | | -0.129186 |
|
||
| 7 7 | 1 1 | 128 | | -0.129186 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.517126 |
|
||
| 5 5 6 6 | 2 1 1 1 | 82 81 | 13555 | -0.349014 |
|
||
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.517126 |
|
||
| 5 5 7 7 | 2 1 1 1 | 90 89 | 21033 | -0.349014 |
|
||
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.207582 |
|
||
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.207582 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9605
|
||
|
||
Printed all single excitations greater than 0.051294
|
||
|
||
Printed all double excitations greater than 0.193311
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.0847 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0980 %
|
||
|
||
Double Excitation Contribution : 4.9020 %
|
||
|
||
||T1||/||T2|| : 4.4045
|
||
|
||
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 | | -0.198999 |
|
||
| 3 3 | 1 1 | 70 | | 0.198999 |
|
||
| 6 6 | 1 1 | 113 | | -0.658678 |
|
||
| 7 7 | 1 1 | 128 | | 0.658678 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.068932 |
|
||
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.068932 |
|
||
| 6 5 2 1 | 1 1 1 2 | 57 29 | 28920 | -0.048245 |
|
||
| 7 5 3 1 | 1 1 1 2 | 72 29 | 29880 | 0.048245 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9803
|
||
|
||
Printed all single excitations greater than 0.195036
|
||
|
||
Printed all double excitations greater than 0.044281
|
||
|
||
--------------------------
|
||
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 0.8300760196 22.5875174917
|
||
2 0.8648209650 23.5329755519
|
||
3 0.9117761734 24.8106917665
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.482936183796966
|
||
@@ 1 2 -198.448191238337927
|
||
@@ 1 3 -198.401236030003986
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.5875 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0474 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3911 % / 0.5614 %
|
||
|
||
||T1||/||T2|| : 10.1971
|
||
|
||
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 | | 0.246147 |
|
||
| 2 2 | 1 1 | 55 | | 0.303244 |
|
||
| 3 3 | 1 1 | 70 | | 0.303244 |
|
||
| 6 6 | 1 1 | 113 | | 0.596087 |
|
||
| 7 7 | 1 1 | 128 | | 0.596087 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | -0.021817 |
|
||
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 28920 | -0.021192 |
|
||
| 7 5 3 1 | 1 1 1 2 | 72 29 | (-) 29880 | -0.021192 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9780
|
||
|
||
|
||
Printed all single excitations greater than 0.199045
|
||
|
||
|
||
Printed all double excitations greater than 0.019520
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.5330 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8709 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2933 % / 0.8358 %
|
||
|
||
||T1||/||T2|| : 9.3577
|
||
|
||
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 | | -0.255379 |
|
||
| 3 3 | 1 1 | 70 | | 0.255379 |
|
||
| 6 6 | 1 1 | 113 | | -0.652173 |
|
||
| 7 7 | 1 1 | 128 | | 0.652173 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | 0.028496 |
|
||
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 28920 | 0.022958 |
|
||
| 7 5 3 1 | 1 1 1 2 | 72 29 | (-) 29880 | -0.022958 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9914
|
||
|
||
|
||
Printed all single excitations greater than 0.198868
|
||
|
||
|
||
Printed all double excitations greater than 0.021252
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.8107 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8438 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2983 % / 0.8580 %
|
||
|
||
||T1||/||T2|| : 9.2459
|
||
|
||
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 | | 0.938186 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 85 28 | (+) 3598 | -0.025311 |
|
||
| 5 5 1 1 | 2 1 2 2 | 30 29 | (-) 27759 | -0.023497 |
|
||
| 1 5 5 1 | 1 1 1 2 | 87 29 | (-) 31065 | -0.024990 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9392
|
||
|
||
|
||
Printed all single excitations greater than 0.198840
|
||
|
||
|
||
Printed all double excitations greater than 0.021506
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.3096719915 8.4266035408
|
||
2 0.7310834206 19.8937918478
|
||
3 0.8758939736 23.8342874415
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -199.003340211815981
|
||
@@ 2 2 -198.581928782741215
|
||
@@ 2 3 -198.437118229803730
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4266 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0545 %
|
||
|
||
Double Excitation Contribution : 3.9455 %
|
||
|
||
||T1||/||T2|| : 4.9341
|
||
|
||
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 | | 0.922478 |
|
||
| 5 6 | 2 1 | 82 | | 0.320957 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.095057 |
|
||
| 6 5 1 1 | 13 10 2 2 | 28 38 | 30536 | 0.063051 |
|
||
| 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | 0.040376 |
|
||
| 4 5 7 1 | 7 9 1 2 | 115 37 | 30507 | -0.043053 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
Printed all single excitations greater than 0.196015
|
||
|
||
Printed all double excitations greater than 0.039726
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8938 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4656 %
|
||
|
||
Double Excitation Contribution : 4.5344 %
|
||
|
||
||T1||/||T2|| : 4.5884
|
||
|
||
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 | | -0.307110 |
|
||
| 5 6 | 2 1 | 82 | | 0.910917 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | 0.052825 |
|
||
| 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | 0.062180 |
|
||
| 5 5 2 1 | 25 11 1 2 | 55 39 | 30679 | 0.062756 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9668
|
||
|
||
Printed all single excitations greater than 0.195413
|
||
|
||
Printed all double excitations greater than 0.042588
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.8343 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.6233 %
|
||
|
||
Double Excitation Contribution : 6.3767 %
|
||
|
||
||T1||/||T2|| : 3.8317
|
||
|
||
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 | | 0.948917 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | 0.131892 |
|
||
| 6 1 1 5 | 13 15 1 1 | 13 101 | 37829 | 0.089398 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9622
|
||
|
||
Printed all single excitations greater than 0.193518
|
||
|
||
Printed all double excitations greater than 0.050504
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.2536143995 6.9011988653
|
||
2 0.7146595324 19.4468751149
|
||
3 0.8553536637 23.2753571785
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -199.059397803877459
|
||
@@ 2 2 -198.598352670974890
|
||
@@ 2 3 -198.457658539646843
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9012 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8971 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2177 % / 0.8852 %
|
||
|
||
||T1||/||T2|| : 9.4693
|
||
|
||
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 | | 0.926399 |
|
||
| 5 6 | 2 1 | 82 | | 0.350422 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.038418 |
|
||
| 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | -0.029122 |
|
||
| 4 5 7 1 | 4 10 1 2 | 112 38 | (-) 30620 | 0.025030 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9919
|
||
|
||
|
||
Printed all single excitations greater than 0.198894
|
||
|
||
|
||
Printed all double excitations greater than 0.021004
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4469 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5582 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3861 % / 1.0557 %
|
||
|
||
||T1||/||T2|| : 8.2680
|
||
|
||
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 | | -0.223165 |
|
||
| 5 6 | 1 1 | 81 | | -0.331852 |
|
||
| 5 6 | 2 1 | 82 | | 0.899438 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 24 11 1 2 | 54 39 | (+) 30678 | 0.034703 |
|
||
| 5 5 2 1 | 24 11 1 2 | 54 39 | (-) 30678 | -0.034416 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9855
|
||
|
||
|
||
Printed all single excitations greater than 0.198553
|
||
|
||
|
||
Printed all double excitations greater than 0.024015
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.2754 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8091 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6264 % / 1.5645 %
|
||
|
||
||T1||/||T2|| : 6.6816
|
||
|
||
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 | | 0.939520 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 5 15 2 1 | 20 99 | (+) 11388 | -0.046069 |
|
||
| 1 5 2 5 | 16 16 1 1 | 46 100 | (+) 11530 | -0.033037 |
|
||
| 6 1 1 5 | 12 15 1 1 | 12 101 | (-) 37828 | -0.067551 |
|
||
| 6 1 1 5 | 13 15 1 1 | 13 101 | (-) 37829 | -0.045964 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9448
|
||
|
||
|
||
Printed all single excitations greater than 0.197797
|
||
|
||
|
||
Printed all double excitations greater than 0.029603
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.3096719915 8.4266035408
|
||
2 0.7310834206 19.8937918478
|
||
3 0.8758939736 23.8342874415
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -199.003340211815953
|
||
@@ 3 2 -198.581928782741215
|
||
@@ 3 3 -198.437118229803730
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4266 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0545 %
|
||
|
||
Double Excitation Contribution : 3.9455 %
|
||
|
||
||T1||/||T2|| : 4.9341
|
||
|
||
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 | | 0.922478 |
|
||
| 5 7 | 2 1 | 90 | | 0.320957 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.095057 |
|
||
| 7 5 1 1 | 12 20 1 2 | 12 48 | 31680 | 0.063051 |
|
||
| 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | 0.040376 |
|
||
| 1 5 7 1 | 10 19 1 2 | 99 47 | 31651 | -0.043053 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
Printed all single excitations greater than 0.196015
|
||
|
||
Printed all double excitations greater than 0.039726
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8938 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4656 %
|
||
|
||
Double Excitation Contribution : 4.5344 %
|
||
|
||
||T1||/||T2|| : 4.5884
|
||
|
||
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 | | -0.307110 |
|
||
| 5 7 | 2 1 | 90 | | 0.910917 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | 0.052825 |
|
||
| 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | 0.062180 |
|
||
| 5 5 3 1 | 1 21 1 2 | 39 49 | 31823 | 0.062756 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9668
|
||
|
||
Printed all single excitations greater than 0.195413
|
||
|
||
Printed all double excitations greater than 0.042588
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.8343 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.6233 %
|
||
|
||
Double Excitation Contribution : 6.3767 %
|
||
|
||
||T1||/||T2|| : 3.8317
|
||
|
||
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 | | 0.948917 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | 0.131892 |
|
||
| 1 1 7 5 | 24 24 1 1 | 113 110 | 38973 | 0.089398 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9622
|
||
|
||
Printed all single excitations greater than 0.193518
|
||
|
||
Printed all double excitations greater than 0.050504
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.2536143995 6.9011988653
|
||
2 0.7146595324 19.4468751149
|
||
3 0.8553536637 23.2753571785
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -199.059397803877431
|
||
@@ 3 2 -198.598352670974890
|
||
@@ 3 3 -198.457658539646843
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9012 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8971 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2177 % / 0.8852 %
|
||
|
||
||T1||/||T2|| : 9.4693
|
||
|
||
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 | | 0.926399 |
|
||
| 5 7 | 2 1 | 90 | | 0.350422 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.038418 |
|
||
| 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | -0.029122 |
|
||
| 1 5 7 1 | 22 20 1 2 | 111 48 | (-) 31779 | 0.025030 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9919
|
||
|
||
|
||
Printed all single excitations greater than 0.198894
|
||
|
||
|
||
Printed all double excitations greater than 0.021004
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4469 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5582 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3861 % / 1.0557 %
|
||
|
||
||T1||/||T2|| : 8.2680
|
||
|
||
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 | | -0.223165 |
|
||
| 5 7 | 1 1 | 89 | | -0.331852 |
|
||
| 5 7 | 2 1 | 90 | | 0.899438 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 8 21 1 2 | 38 49 | (+) 31822 | 0.034703 |
|
||
| 8 5 2 1 | 8 21 1 2 | 38 49 | (-) 31822 | -0.034416 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9855
|
||
|
||
|
||
Printed all single excitations greater than 0.198553
|
||
|
||
|
||
Printed all double excitations greater than 0.024015
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.2754 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8091 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6264 % / 1.5645 %
|
||
|
||
||T1||/||T2|| : 6.6816
|
||
|
||
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 | | 0.939520 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 7 26 2 1 | 22 110 | (+) 12666 | -0.033037 |
|
||
| 5 5 7 5 | 24 24 1 1 | 112 108 | (+) 12524 | -0.046069 |
|
||
| 1 1 7 5 | 23 24 1 1 | 112 110 | (-) 38972 | -0.067551 |
|
||
| 1 1 7 5 | 24 24 1 1 | 113 110 | (-) 38973 | -0.045964 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9448
|
||
|
||
|
||
Printed all single excitations greater than 0.197797
|
||
|
||
|
||
Printed all double excitations greater than 0.029603
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.8122232606 22.1017192073
|
||
2 0.8834755360 24.0405922513
|
||
3 0.8850968606 24.0847107380
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -198.500788942797470
|
||
@@ 4 2 -198.429536667312959
|
||
@@ 4 3 -198.427915342712510
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.1017 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.4401 %
|
||
|
||
Double Excitation Contribution : 96.5599 %
|
||
|
||
||T1||/||T2|| : 0.1887
|
||
|
||
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 | | -0.129774 |
|
||
| 7 6 | 1 1 | 55 | | -0.129774 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.819467 |
|
||
| 8 5 6 6 | 2 9 1 1 | 82 89 | 10290 | -0.279133 |
|
||
| 8 5 6 6 | 1 10 1 1 | 81 90 | 10405 | -0.279133 |
|
||
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | 0.314101 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9796
|
||
|
||
Printed all single excitations greater than 0.037095
|
||
|
||
Printed all double excitations greater than 0.196530
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.0406 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3529 %
|
||
|
||
Double Excitation Contribution : 3.6471 %
|
||
|
||
||T1||/||T2|| : 5.1400
|
||
|
||
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 | | -0.664222 |
|
||
| 7 6 | 1 1 | 55 | | 0.664222 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 2 26 2 2 | 10 54 | 43302 | -0.048535 |
|
||
| 8 5 1 1 | 3 26 2 2 | 11 54 | 43303 | -0.038316 |
|
||
| 4 5 5 1 | 3 28 1 1 | 49 28 | 41157 | 0.048535 |
|
||
| 4 5 5 1 | 4 28 1 1 | 50 28 | 41158 | 0.038316 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9434
|
||
|
||
Printed all single excitations greater than 0.196319
|
||
|
||
Printed all double excitations greater than 0.038195
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.0847 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.6703 %
|
||
|
||
Double Excitation Contribution : 6.3297 %
|
||
|
||
||T1||/||T2|| : 3.8469
|
||
|
||
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 | | 0.197493 |
|
||
| 3 2 | 1 1 | 17 | | 0.197493 |
|
||
| 6 7 | 1 1 | 70 | | 0.653717 |
|
||
| 7 6 | 1 1 | 55 | | 0.653717 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.136825 |
|
||
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | 0.062863 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9774
|
||
|
||
Printed all single excitations greater than 0.193567
|
||
|
||
Printed all double excitations greater than 0.050318
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.7902809057 21.5046373599
|
||
2 0.8648219313 23.5330018463
|
||
3 0.8850864308 24.0844269287
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -198.522731297614570
|
||
@@ 4 2 -198.448190272034424
|
||
@@ 4 3 -198.427925772512737
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.5046 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 8.4227 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2986 % / 91.2787 %
|
||
|
||
||T1||/||T2|| : 0.3033
|
||
|
||
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 | | 0.202353 |
|
||
| 7 6 | 1 1 | 55 | | -0.202353 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | -0.812462 |
|
||
| 8 5 6 6 | 2 9 1 1 | 82 89 | (-) 10290 | -0.275093 |
|
||
| 8 5 6 6 | 1 10 1 1 | 81 90 | (-) 10405 | -0.275093 |
|
||
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | 0.263374 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9812
|
||
|
||
|
||
Printed all single excitations greater than 0.058044
|
||
|
||
|
||
Printed all double excitations greater than 0.191392
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.5330 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8710 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2934 % / 0.8357 %
|
||
|
||
||T1||/||T2|| : 9.3580
|
||
|
||
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 | | 0.255392 |
|
||
| 3 2 | 1 1 | 17 | | 0.255392 |
|
||
| 6 7 | 1 1 | 70 | | 0.652168 |
|
||
| 7 6 | 1 1 | 55 | | 0.652168 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 2 26 2 2 | 10 54 | (-) 43302 | -0.022952 |
|
||
| 4 5 5 1 | 3 28 1 1 | 49 28 | (-) 41157 | -0.022952 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9910
|
||
|
||
|
||
Printed all single excitations greater than 0.198868
|
||
|
||
|
||
Printed all double excitations greater than 0.021251
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.0844 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3540 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3197 % / 1.3262 %
|
||
|
||
||T1||/||T2|| : 7.7301
|
||
|
||
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 | | -0.207965 |
|
||
| 3 2 | 1 1 | 17 | | 0.207965 |
|
||
| 6 7 | 1 1 | 70 | | -0.667874 |
|
||
| 7 6 | 1 1 | 55 | | 0.667874 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | -0.055073 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9908
|
||
|
||
|
||
Printed all single excitations greater than 0.198347
|
||
|
||
|
||
Printed all double excitations greater than 0.025659
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.6728958570 18.3104276978
|
||
2 0.7472956711 20.3349496250
|
||
3 0.8327905048 22.6613823934
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.640116346367023
|
||
@@ 5 2 -198.565716532245887
|
||
@@ 5 3 -198.480221698523508
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.3104 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0127 %
|
||
|
||
Double Excitation Contribution : 3.9873 %
|
||
|
||
||T1||/||T2|| : 4.9071
|
||
|
||
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 | | 0.395501 |
|
||
| 3 7 | 1 1 | 129 | | 0.395501 |
|
||
| 5 1 | 1 2 | 29 | | 0.768810 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 28 3 2 2 | 56 30 | 4203 | 0.054125 |
|
||
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.070213 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9549
|
||
|
||
Printed all single excitations greater than 0.195972
|
||
|
||
Printed all double excitations greater than 0.039937
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3349 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9666 %
|
||
|
||
Double Excitation Contribution : 4.0334 %
|
||
|
||
||T1||/||T2|| : 4.8778
|
||
|
||
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 | | 0.689109 |
|
||
| 3 7 | 1 1 | 129 | | -0.689109 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | 0.054759 |
|
||
| 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | -0.054759 |
|
||
| 5 1 1 1 | 26 3 1 2 | 26 30 | 4173 | 0.041983 |
|
||
| 5 1 1 1 | 13 3 2 2 | 41 30 | 4188 | -0.041983 |
|
||
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.059158 |
|
||
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | 0.059158 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9830
|
||
|
||
Printed all single excitations greater than 0.195925
|
||
|
||
Printed all double excitations greater than 0.040167
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.6614 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4465 %
|
||
|
||
Double Excitation Contribution : 4.5535 %
|
||
|
||
||T1||/||T2|| : 4.5783
|
||
|
||
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 | | -0.550111 |
|
||
| 3 7 | 1 1 | 129 | | -0.550111 |
|
||
| 5 1 | 1 2 | 29 | | 0.539207 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | -0.058022 |
|
||
| 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | -0.058022 |
|
||
| 5 1 1 1 | 28 3 2 2 | 56 30 | 4203 | 0.046620 |
|
||
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.054495 |
|
||
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | 0.047781 |
|
||
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | 0.047781 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9552
|
||
|
||
Printed all single excitations greater than 0.195393
|
||
|
||
Printed all double excitations greater than 0.042678
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.4879340836 13.2773618181
|
||
2 0.7100268416 19.3208131864
|
||
3 0.7332218109 19.9519804064
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.825078119750941
|
||
@@ 5 2 -198.602985361744743
|
||
@@ 5 3 -198.579790392496761
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2774 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3479 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1391 % / 0.5130 %
|
||
|
||
||T1||/||T2|| : 12.3431
|
||
|
||
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 | | 0.914253 |
|
||
| 5 1 | 2 2 | 30 | | 0.381999 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.006405 |
|
||
| 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | -0.008689 |
|
||
| 5 1 1 1 | 3 1 2 1 | 31 1 | (-) 31 | -0.009117 |
|
||
| 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.004726 |
|
||
| 5 1 1 1 | 10 1 2 1 | 38 1 | (-) 38 | 0.004464 |
|
||
| 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | -0.006465 |
|
||
| 5 1 1 1 | 27 2 1 1 | 27 2 | (-) 170 | 0.004115 |
|
||
| 5 1 1 1 | 28 2 1 1 | 28 2 | (-) 171 | -0.003944 |
|
||
| 5 1 1 1 | 2 2 2 1 | 30 2 | (-) 173 | -0.005044 |
|
||
| 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 4007 | -0.003892 |
|
||
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | 0.011072 |
|
||
| 5 1 1 1 | 7 2 1 2 | 7 29 | (-) 4011 | 0.005573 |
|
||
| 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 4032 | -0.004748 |
|
||
| 5 1 1 1 | 15 2 2 2 | 43 29 | (-) 4047 | -0.004748 |
|
||
| 5 1 1 1 | 3 3 1 2 | 3 30 | (-) 4150 | -0.004063 |
|
||
| 5 1 1 1 | 4 3 1 2 | 4 30 | (-) 4151 | 0.006578 |
|
||
| 5 1 1 1 | 6 3 1 2 | 6 30 | (-) 4153 | 0.004755 |
|
||
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | -0.006941 |
|
||
| 5 1 1 1 | 28 3 1 2 | 28 30 | (-) 4175 | -0.004017 |
|
||
| 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | -0.006941 |
|
||
| 5 1 1 1 | 15 3 2 2 | 43 30 | (-) 4190 | -0.004017 |
|
||
| 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | 0.012959 |
|
||
| 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.007917 |
|
||
| 5 1 1 1 | 28 4 2 2 | 56 31 | (-) 4346 | -0.004291 |
|
||
| 5 1 1 1 | 23 6 1 2 | 23 33 | (-) 4599 | 0.003716 |
|
||
| 5 1 1 1 | 10 6 2 2 | 38 33 | (-) 4614 | 0.003716 |
|
||
| 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | -0.008794 |
|
||
| 5 1 1 1 | 25 7 2 2 | 53 34 | (-) 4772 | -0.004860 |
|
||
| 5 1 1 1 | 22 9 2 2 | 50 36 | (-) 5055 | 0.004762 |
|
||
| 5 1 1 1 | 20 11 2 2 | 48 38 | (-) 5339 | -0.003494 |
|
||
| 6 1 2 1 | 2 1 1 1 | 58 1 | (-) 58 | -0.003326 |
|
||
| 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | -0.006465 |
|
||
| 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.012077 |
|
||
| 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | -0.008122 |
|
||
| 6 1 2 1 | 5 2 1 2 | 61 29 | (+) 4065 | 0.004034 |
|
||
| 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.007072 |
|
||
| 7 1 3 1 | 2 1 1 1 | 73 1 | (-) 73 | -0.003326 |
|
||
| 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.008479 |
|
||
| 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | -0.006903 |
|
||
| 7 1 3 1 | 15 2 1 2 | 86 29 | (-) 4090 | -0.003409 |
|
||
| 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | 0.005674 |
|
||
| 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | -0.007447 |
|
||
| 7 1 3 1 | 14 3 1 2 | 85 30 | (+) 4232 | 0.003249 |
|
||
| 7 1 3 1 | 14 3 1 2 | 85 30 | (-) 4232 | -0.005003 |
|
||
| 7 1 3 1 | 10 6 1 2 | 81 33 | (+) 4657 | -0.003435 |
|
||
| 7 1 3 1 | 10 6 1 2 | 81 33 | (-) 4657 | 0.003976 |
|
||
| 7 1 3 1 | 11 6 1 2 | 82 33 | (-) 4658 | 0.003575 |
|
||
| 1 1 5 1 | 15 2 1 2 | 101 29 | (-) 4105 | -0.003409 |
|
||
| 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | 0.005674 |
|
||
| 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | -0.007447 |
|
||
| 1 1 5 1 | 14 3 1 2 | 100 30 | (+) 4247 | 0.003249 |
|
||
| 1 1 5 1 | 14 3 1 2 | 100 30 | (-) 4247 | -0.005003 |
|
||
| 1 1 5 1 | 10 6 1 2 | 96 33 | (+) 4672 | -0.003435 |
|
||
| 1 1 5 1 | 10 6 1 2 | 96 33 | (-) 4672 | 0.003976 |
|
||
| 1 1 5 1 | 11 6 1 2 | 97 33 | (-) 4673 | 0.003575 |
|
||
| 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.003673 |
|
||
| 2 1 6 1 | 5 1 1 1 | 118 1 | (-) 118 | -0.003619 |
|
||
| 2 1 6 1 | 8 1 1 2 | 121 28 | (+) 3982 | 0.003748 |
|
||
| 2 1 6 1 | 10 1 1 2 | 123 28 | (+) 3984 | 0.005231 |
|
||
| 2 1 6 1 | 2 2 1 2 | 115 29 | (-) 4119 | -0.003270 |
|
||
| 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.003673 |
|
||
| 3 1 7 1 | 5 1 1 1 | 133 1 | (-) 133 | -0.003619 |
|
||
| 3 1 7 1 | 15 1 1 2 | 143 28 | (-) 4004 | 0.007727 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 8037 | -0.003995 |
|
||
| 5 2 1 2 | 27 5 1 1 | 27 59 | (-) 8321 | -0.003878 |
|
||
| 5 2 1 2 | 24 8 1 1 | 24 62 | (-) 8747 | 0.003310 |
|
||
| 5 3 1 3 | 14 3 1 1 | 14 72 | (-) 10167 | -0.003995 |
|
||
| 5 3 1 3 | 12 5 1 1 | 12 74 | (-) 10451 | -0.003878 |
|
||
| 5 3 1 3 | 9 8 1 1 | 9 77 | (-) 10877 | 0.003310 |
|
||
| 1 5 5 5 | 4 2 1 1 | 90 86 | (-) 12245 | -0.003267 |
|
||
| 3 5 7 5 | 14 2 1 1 | 142 86 | (-) 12297 | -0.007234 |
|
||
| 3 5 7 5 | 11 5 1 1 | 139 89 | (-) 12723 | 0.003337 |
|
||
| 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | -0.003502 |
|
||
| 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | -0.004070 |
|
||
| 6 6 2 6 | 9 1 1 1 | 65 113 | (-) 16081 | -0.003267 |
|
||
| 6 6 2 6 | 6 2 1 1 | 62 114 | (+) 16221 | 0.003634 |
|
||
| 6 6 2 6 | 5 3 1 1 | 61 115 | (-) 16363 | -0.003293 |
|
||
| 1 6 5 6 | 23 7 1 1 | 109 119 | (-) 16983 | -0.003443 |
|
||
| 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | -0.007574 |
|
||
| 2 6 6 6 | 3 1 1 1 | 116 113 | (-) 16132 | -0.003289 |
|
||
| 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | 0.011507 |
|
||
| 2 6 6 6 | 2 2 1 1 | 115 114 | (-) 16274 | 0.004845 |
|
||
| 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | -0.003502 |
|
||
| 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | -0.004070 |
|
||
| 5 7 1 7 | 22 1 2 1 | 50 128 | (-) 18211 | -0.003267 |
|
||
| 5 7 1 7 | 19 2 2 1 | 47 129 | (+) 18351 | 0.003634 |
|
||
| 5 7 1 7 | 18 3 2 1 | 46 130 | (-) 18493 | -0.003293 |
|
||
| 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | -0.007574 |
|
||
| 1 7 5 7 | 15 1 1 1 | 101 128 | (-) 18262 | -0.003289 |
|
||
| 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | 0.011507 |
|
||
| 1 7 5 7 | 14 2 1 1 | 100 129 | (-) 18404 | 0.004845 |
|
||
| 1 7 5 7 | 8 7 1 1 | 94 134 | (-) 19113 | -0.003443 |
|
||
| 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.006843 |
|
||
| 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | -0.003781 |
|
||
| 1 2 6 1 | 1 1 1 2 | 82 16 | (-) 22128 | -0.004460 |
|
||
| 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | -0.003411 |
|
||
| 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | 0.007730 |
|
||
| 6 1 1 2 | 3 1 2 1 | 18 31 | (-) 23804 | 0.003535 |
|
||
| 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | -0.004636 |
|
||
| 6 1 1 2 | 1 2 2 1 | 16 32 | (-) 23918 | 0.004348 |
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.004535 |
|
||
| 1 1 6 2 | 1 1 1 1 | 82 31 | (-) 23868 | -0.004961 |
|
||
| 2 6 5 5 | 15 2 1 1 | 81 67 | (+) 28043 | 0.004924 |
|
||
| 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | -0.007220 |
|
||
| 2 6 5 5 | 15 3 1 1 | 81 68 | (-) 28159 | 0.004068 |
|
||
| 2 5 5 6 | 15 2 1 1 | 81 82 | (-) 29783 | -0.003588 |
|
||
| 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.006843 |
|
||
| 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | -0.003781 |
|
||
| 1 3 7 1 | 1 1 1 2 | 90 16 | (-) 35592 | -0.004460 |
|
||
| 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | -0.003411 |
|
||
| 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | 0.007730 |
|
||
| 7 1 1 3 | 3 1 2 1 | 18 39 | (-) 38188 | 0.003535 |
|
||
| 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | -0.004636 |
|
||
| 7 1 1 3 | 1 2 2 1 | 16 40 | (-) 38302 | 0.004348 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.004535 |
|
||
| 1 1 7 3 | 1 1 1 1 | 90 39 | (-) 38260 | -0.004961 |
|
||
| 4 7 6 5 | 8 2 1 1 | 89 67 | (+) 41507 | 0.004924 |
|
||
| 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | -0.007220 |
|
||
| 4 7 6 5 | 8 3 1 1 | 89 68 | (-) 41623 | 0.004068 |
|
||
| 4 5 6 7 | 8 2 1 1 | 89 90 | (-) 44175 | -0.003588 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9927
|
||
|
||
|
||
Printed all single excitations greater than 0.199347
|
||
|
||
|
||
Printed all double excitations greater than 0.003230
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3208 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7775 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4184 % / 0.8041 %
|
||
|
||
||T1||/||T2|| : 8.9889
|
||
|
||
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 | | 0.687592 |
|
||
| 3 7 | 1 1 | 129 | | 0.687592 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 4031 | 0.027962 |
|
||
| 5 1 1 1 | 14 2 2 2 | 42 29 | (-) 4046 | 0.027962 |
|
||
| 6 1 1 2 | 1 1 2 1 | 16 31 | (+) 23802 | -0.022292 |
|
||
| 7 1 1 3 | 1 1 2 1 | 16 39 | (+) 38186 | -0.022292 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9737
|
||
|
||
|
||
Printed all single excitations greater than 0.198774
|
||
|
||
|
||
Printed all double excitations greater than 0.022113
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.9520 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6344 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3682 % / 0.9974 %
|
||
|
||
||T1||/||T2|| : 8.4986
|
||
|
||
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 | | -0.696177 |
|
||
| 3 7 | 1 1 | 129 | | 0.696177 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 4031 | -0.027761 |
|
||
| 5 1 1 1 | 14 2 2 2 | 42 29 | (-) 4046 | 0.027761 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
|
||
Printed all single excitations greater than 0.198630
|
||
|
||
|
||
Printed all double excitations greater than 0.023372
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.5239856526 14.2583749146
|
||
2 0.6433540932 17.5065554136
|
||
3 0.8259533048 22.4753327160
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.789026550711611
|
||
@@ 6 2 -198.669658110136652
|
||
@@ 6 3 -198.487058898570808
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2584 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.3904 %
|
||
|
||
Double Excitation Contribution : 7.6096 %
|
||
|
||
||T1||/||T2|| : 3.4844
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 31 | | 0.903505 |
|
||
| 5 2 | 2 1 | 32 | | 0.317770 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.164288 |
|
||
| 5 2 1 1 | 13 9 2 2 | 41 24 | 3330 | 0.069880 |
|
||
| 5 2 1 1 | 13 10 1 2 | 13 25 | 3445 | 0.094740 |
|
||
| 7 2 3 1 | 10 1 1 1 | 81 1 | 81 | -0.061642 |
|
||
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | -0.064713 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9829
|
||
|
||
Printed all single excitations greater than 0.192240
|
||
|
||
Printed all double excitations greater than 0.055171
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5066 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 | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 82 | | 0.963442 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 20 9 1 2 | 106 24 | 3395 | 0.058258 |
|
||
| 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.074958 |
|
||
| 2 5 6 6 | 13 12 1 1 | 126 92 | 13139 | -0.044732 |
|
||
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.053992 |
|
||
| 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | -0.046163 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9717
|
||
|
||
Printed all single excitations greater than 0.195694
|
||
|
||
Printed all double excitations greater than 0.041278
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.4753 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7765 %
|
||
|
||
Double Excitation Contribution : 4.2235 %
|
||
|
||
||T1||/||T2|| : 4.7620
|
||
|
||
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 | | 0.952829 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 21 9 1 2 | 107 24 | 3396 | 0.055387 |
|
||
| 3 2 7 1 | 6 8 1 2 | 134 23 | 3280 | 0.068685 |
|
||
| 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | -0.052512 |
|
||
| 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | -0.041120 |
|
||
| 1 5 6 5 | 18 17 1 1 | 99 101 | 28287 | -0.045428 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9603
|
||
|
||
Printed all single excitations greater than 0.195731
|
||
|
||
Printed all double excitations greater than 0.041103
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.4850350580 13.1984753195
|
||
2 0.6291656609 17.1204685301
|
||
3 0.8202651176 22.3205492696
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.827977145317817
|
||
@@ 6 2 -198.683846542466483
|
||
@@ 6 3 -198.492747085735630
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1985 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4225 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2146 % / 1.3630 %
|
||
|
||
||T1||/||T2|| : 7.8988
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 31 | | 0.925906 |
|
||
| 5 2 | 2 1 | 32 | | 0.342947 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.061115 |
|
||
| 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | 0.042308 |
|
||
| 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | -0.029287 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9906
|
||
|
||
|
||
Printed all single excitations greater than 0.198416
|
||
|
||
|
||
Printed all double excitations greater than 0.025120
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1205 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6379 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3948 % / 0.9672 %
|
||
|
||
||T1||/||T2|| : 8.5098
|
||
|
||
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 | | 0.976358 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 20 9 1 2 | 106 24 | (-) 3395 | 0.028941 |
|
||
| 3 2 7 1 | 5 8 1 2 | 133 23 | (-) 3279 | 0.038105 |
|
||
| 4 1 7 1 | 4 10 1 2 | 112 37 | (+) 20876 | -0.032303 |
|
||
| 2 5 5 5 | 7 16 1 1 | 73 100 | (-) 28145 | 0.024883 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9784
|
||
|
||
|
||
Printed all single excitations greater than 0.198633
|
||
|
||
|
||
Printed all double excitations greater than 0.023342
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.3205 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5552 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3783 % / 1.0666 %
|
||
|
||
||T1||/||T2|| : 8.2590
|
||
|
||
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 | | 0.962239 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 21 9 1 2 | 107 24 | (-) 3396 | 0.027439 |
|
||
| 3 2 7 1 | 6 8 1 2 | 134 23 | (-) 3280 | 0.034477 |
|
||
| 4 1 7 1 | 5 10 1 2 | 113 37 | (+) 20877 | -0.031858 |
|
||
| 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | 0.024704 |
|
||
| 1 5 6 5 | 18 17 1 1 | 99 101 | (-) 28287 | 0.024763 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9644
|
||
|
||
|
||
Printed all single excitations greater than 0.198550
|
||
|
||
|
||
Printed all double excitations greater than 0.024040
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.5239856526 14.2583749146
|
||
2 0.6433540932 17.5065554136
|
||
3 0.8259533048 22.4753327160
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.789026550711611
|
||
@@ 7 2 -198.669658110136623
|
||
@@ 7 3 -198.487058898570780
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2584 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.3904 %
|
||
|
||
Double Excitation Contribution : 7.6096 %
|
||
|
||
||T1||/||T2|| : 3.4844
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 39 | | 0.903505 |
|
||
| 5 3 | 2 1 | 40 | | 0.317770 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.164288 |
|
||
| 5 3 1 1 | 21 9 2 2 | 49 24 | 3338 | 0.069880 |
|
||
| 5 3 1 1 | 21 10 1 2 | 21 25 | 3453 | 0.094740 |
|
||
| 1 3 5 1 | 3 1 1 1 | 89 1 | 89 | -0.061642 |
|
||
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | -0.064713 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9829
|
||
|
||
Printed all single excitations greater than 0.192240
|
||
|
||
Printed all double excitations greater than 0.055171
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5066 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 | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 90 | | 0.963442 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 3 6 1 | 1 9 1 2 | 114 24 | 3403 | 0.058258 |
|
||
| 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.074958 |
|
||
| 5 5 1 7 | 15 17 1 1 | 15 105 | 14887 | -0.044732 |
|
||
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.053992 |
|
||
| 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | -0.046163 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9717
|
||
|
||
Printed all single excitations greater than 0.195694
|
||
|
||
Printed all double excitations greater than 0.041278
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.4753 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7765 %
|
||
|
||
Double Excitation Contribution : 4.2235 %
|
||
|
||
||T1||/||T2|| : 4.7620
|
||
|
||
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 | | 0.952829 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 3 6 1 | 2 9 1 2 | 115 24 | 3404 | 0.055387 |
|
||
| 3 3 7 1 | 14 8 1 2 | 142 23 | 3288 | 0.068685 |
|
||
| 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | -0.041120 |
|
||
| 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | -0.052512 |
|
||
| 1 5 7 5 | 1 27 1 1 | 90 111 | 39182 | -0.045428 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9603
|
||
|
||
Printed all single excitations greater than 0.195731
|
||
|
||
Printed all double excitations greater than 0.041103
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.4850350580 13.1984753195
|
||
2 0.6291656609 17.1204685301
|
||
3 0.8202651176 22.3205492696
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.827977145317817
|
||
@@ 7 2 -198.683846542466455
|
||
@@ 7 3 -198.492747085735630
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1985 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4225 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2146 % / 1.3630 %
|
||
|
||
||T1||/||T2|| : 7.8988
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 39 | | 0.925906 |
|
||
| 5 3 | 2 1 | 40 | | 0.342947 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.061115 |
|
||
| 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | 0.042308 |
|
||
| 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | -0.029287 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9906
|
||
|
||
|
||
Printed all single excitations greater than 0.198416
|
||
|
||
|
||
Printed all double excitations greater than 0.025120
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1205 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6379 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3948 % / 0.9672 %
|
||
|
||
||T1||/||T2|| : 8.5098
|
||
|
||
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 | | 0.976358 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 3 6 1 | 1 9 1 2 | 114 24 | (-) 3403 | 0.028941 |
|
||
| 3 3 7 1 | 13 8 1 2 | 141 23 | (-) 3287 | 0.038105 |
|
||
| 4 1 6 1 | 7 20 1 2 | 88 47 | (+) 31756 | -0.032303 |
|
||
| 5 5 3 5 | 26 26 1 1 | 64 110 | (-) 39040 | 0.024883 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9784
|
||
|
||
|
||
Printed all single excitations greater than 0.198633
|
||
|
||
|
||
Printed all double excitations greater than 0.023342
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.3205 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5552 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3783 % / 1.0666 %
|
||
|
||
||T1||/||T2|| : 8.2590
|
||
|
||
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 | | 0.962239 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 3 6 1 | 2 9 1 2 | 115 24 | (-) 3404 | 0.027439 |
|
||
| 3 3 7 1 | 14 8 1 2 | 142 23 | (-) 3288 | 0.034477 |
|
||
| 4 1 6 1 | 8 20 1 2 | 89 47 | (+) 31757 | -0.031858 |
|
||
| 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | 0.024704 |
|
||
| 1 5 7 5 | 1 27 1 1 | 90 111 | (-) 39182 | 0.024763 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9644
|
||
|
||
|
||
Printed all single excitations greater than 0.198550
|
||
|
||
|
||
Printed all double excitations greater than 0.024040
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.7472953617 20.3349412056
|
||
2 0.7491738512 20.3860575041
|
||
3 0.9135278703 24.8583578647
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.565716841650698
|
||
@@ 8 2 -198.563838352189151
|
||
@@ 8 3 -198.399484333073985
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3349 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9665 %
|
||
|
||
Double Excitation Contribution : 4.0335 %
|
||
|
||
||T1||/||T2|| : 4.8777
|
||
|
||
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 | | 0.689110 |
|
||
| 3 6 | 1 1 | 55 | | 0.689110 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 22 2 1 1 | 22 18 | 2453 | 0.041983 |
|
||
| 5 3 1 2 | 9 2 2 1 | 37 18 | 2468 | 0.041983 |
|
||
| 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | 0.054759 |
|
||
| 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.054759 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9794
|
||
|
||
Printed all single excitations greater than 0.195925
|
||
|
||
Printed all double excitations greater than 0.040167
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3861 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7995 %
|
||
|
||
Double Excitation Contribution : 4.2005 %
|
||
|
||
||T1||/||T2|| : 4.7757
|
||
|
||
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 | | 0.688358 |
|
||
| 3 6 | 1 1 | 55 | | -0.688358 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 22 2 1 1 | 22 18 | 2453 | -0.041914 |
|
||
| 5 3 1 2 | 9 2 2 1 | 37 18 | 2468 | 0.041914 |
|
||
| 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | -0.054971 |
|
||
| 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.054971 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9784
|
||
|
||
Printed all single excitations greater than 0.195754
|
||
|
||
Printed all double excitations greater than 0.040990
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.8584 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.8817 %
|
||
|
||
Double Excitation Contribution : 99.1183 %
|
||
|
||
||T1||/||T2|| : 0.0943
|
||
|
||
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 | | 0.047766 |
|
||
| 3 6 | 1 1 | 55 | | -0.047766 |
|
||
| 6 3 | 1 1 | 32 | | 0.044581 |
|
||
| 7 2 | 1 1 | 17 | | -0.044581 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | -0.633650 |
|
||
| 1 4 6 2 | 9 1 1 1 | 90 31 | 15582 | -0.207424 |
|
||
| 1 4 6 2 | 8 2 1 1 | 89 32 | 15697 | -0.208428 |
|
||
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | 0.633650 |
|
||
| 3 1 5 2 | 15 10 1 1 | 81 40 | 30073 | 0.208428 |
|
||
| 4 1 6 2 | 1 9 1 1 | 82 39 | 29958 | 0.207424 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9922
|
||
|
||
Printed all single excitations greater than 0.018780
|
||
|
||
Printed all double excitations greater than 0.199116
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.7332219207 19.9519833966
|
||
2 0.7497782888 20.4025050885
|
||
3 0.9170510468 24.9542283750
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.579790282609082
|
||
@@ 8 2 -198.563233914564989
|
||
@@ 8 3 -198.395961156540693
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.9520 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6344 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3683 % / 0.9974 %
|
||
|
||
||T1||/||T2|| : 8.4986
|
||
|
||
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 | | 0.696177 |
|
||
| 3 6 | 1 1 | 55 | | 0.696177 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | 0.027759 |
|
||
| 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.027759 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
|
||
Printed all single excitations greater than 0.198630
|
||
|
||
|
||
Printed all double excitations greater than 0.023372
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.4025 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6145 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3895 % / 0.9961 %
|
||
|
||
||T1||/||T2|| : 8.4364
|
||
|
||
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 | | 0.698226 |
|
||
| 3 6 | 1 1 | 55 | | -0.698226 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | -0.027837 |
|
||
| 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.027837 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9882
|
||
|
||
|
||
Printed all single excitations greater than 0.198610
|
||
|
||
|
||
Printed all double excitations greater than 0.023542
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.9542 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.2107 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2662 % / 96.5231 %
|
||
|
||
||T1||/||T2|| : 0.1821
|
||
|
||
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 | | 0.078548 |
|
||
| 3 6 | 1 1 | 55 | | 0.078548 |
|
||
| 6 3 | 1 1 | 32 | | 0.096181 |
|
||
| 7 2 | 1 1 | 17 | | 0.096181 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.625812 |
|
||
| 1 4 6 2 | 9 1 1 1 | 90 31 | (-) 15582 | -0.203710 |
|
||
| 1 4 6 2 | 8 2 1 1 | 89 32 | (-) 15697 | -0.205027 |
|
||
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | -0.625812 |
|
||
| 3 1 5 2 | 15 10 1 1 | 81 40 | (-) 30073 | -0.205027 |
|
||
| 4 1 6 2 | 1 9 1 1 | 82 39 | (-) 29958 | -0.203710 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9906
|
||
|
||
|
||
Printed all single excitations greater than 0.035837
|
||
|
||
|
||
Printed all double excitations greater than 0.196763
|
||
|
||
|
||
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 : -199.3130122033543898
|
||
Iter. 1: Coupled cluster CC3 energy : -199.3304806736974513
|
||
Iter. 2: Coupled cluster CC3 energy : -199.3297400779222812
|
||
Iter. 3: Coupled cluster CC3 energy : -199.3302414438382186
|
||
Iter. 4: Coupled cluster CC3 energy : -199.3302856406360775
|
||
Iter. 5: Coupled cluster CC3 energy : -199.3302709487669802
|
||
Iter. 6: Coupled cluster CC3 energy : -199.3302706322856466
|
||
Iter. 7: Coupled cluster CC3 energy : -199.3302714969402984
|
||
Iter. 8: Coupled cluster CC3 energy : -199.3302708197181232
|
||
Iter. 9: Coupled cluster CC3 energy : -199.3302709173325695
|
||
Iter. 10: Coupled cluster CC3 energy : -199.3302708836669694
|
||
Iter. 11: Coupled cluster CC3 energy : -199.3302708971226878
|
||
Iter. 12: Coupled cluster CC3 energy : -199.3302708977418263
|
||
|
||
CC3 energy converged to within 0.10D-07 is -199.330270897742
|
||
Final 2-norm of the CC vector function: 5.97005319D-08
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -198.7592750635
|
||
|
||
Total RSTAR energy: -199.3130122034
|
||
|
||
Total CC3 energy: -199.3302708977
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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= 0.885097
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6366285300 17.3235435281
|
||
2 0.6563455837 17.8600718538
|
||
3 0.8844644475 24.0675018996
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.693642367771275
|
||
@@ 1 2 -198.673925313997785
|
||
@@ 1 3 -198.445806450291656
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3235 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5324 %
|
||
|
||
Double Excitation Contribution : 99.4676 %
|
||
|
||
||T1||/||T2|| : 0.0732
|
||
|
||
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 | | 0.047954 |
|
||
| 7 7 | 1 1 | 128 | | -0.047954 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.552755 |
|
||
| 5 5 6 6 | 2 1 1 1 | 82 81 | 13555 | 0.371806 |
|
||
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.552755 |
|
||
| 5 5 7 7 | 2 1 1 1 | 90 89 | 21033 | -0.371806 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9445
|
||
|
||
Printed all single excitations greater than 0.014594
|
||
|
||
Printed all double excitations greater than 0.199467
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8601 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.6020 %
|
||
|
||
Double Excitation Contribution : 98.3980 %
|
||
|
||
||T1||/||T2|| : 0.1276
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 1 | 85 | | 0.097264 |
|
||
| 5 5 | 2 1 | 86 | | 0.030955 |
|
||
| 6 6 | 1 1 | 113 | | -0.047028 |
|
||
| 7 7 | 1 1 | 128 | | -0.047028 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.540095 |
|
||
| 5 5 6 6 | 2 1 1 1 | 82 81 | 13555 | -0.363829 |
|
||
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.540095 |
|
||
| 5 5 7 7 | 2 1 1 1 | 90 89 | 21033 | -0.363829 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9290
|
||
|
||
Printed all single excitations greater than 0.025314
|
||
|
||
Printed all double excitations greater than 0.198392
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.0675 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2878 %
|
||
|
||
Double Excitation Contribution : 4.7122 %
|
||
|
||
||T1||/||T2|| : 4.4968
|
||
|
||
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 | | -0.662071 |
|
||
| 7 7 | 1 1 | 128 | | 0.662071 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 6 2 | 1 1 1 1 | 113 55 | 6383 | 0.051408 |
|
||
| 7 3 7 3 | 1 1 1 1 | 128 70 | 8198 | -0.051408 |
|
||
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | 0.044612 |
|
||
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.044612 |
|
||
| 6 5 2 1 | 1 1 1 2 | 57 29 | 28920 | -0.057236 |
|
||
| 6 5 2 1 | 1 2 1 2 | 57 30 | 28921 | -0.043769 |
|
||
| 7 5 3 1 | 1 1 1 2 | 72 29 | 29880 | 0.057236 |
|
||
| 7 5 3 1 | 1 2 1 2 | 72 30 | 29881 | 0.043769 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9467
|
||
|
||
Printed all single excitations greater than 0.195231
|
||
|
||
Printed all double excitations greater than 0.043415
|
||
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= 0.884464
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.636648 17.324074
|
||
2 0.656363 17.860550
|
||
3 0.884463 24.067467
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -198.445807718828718
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3241 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5325 %
|
||
|
||
Double Excitation Contribution : 99.4675 %
|
||
|
||
||T1||/||T2|| : 0.0732
|
||
|
||
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 | | 0.047959 |
|
||
| 7 7 | 1 1 | 128 | | -0.047959 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.552754 |
|
||
| 5 5 6 6 | 2 1 1 1 | 82 81 | 13555 | 0.371806 |
|
||
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.552754 |
|
||
| 5 5 7 7 | 2 1 1 1 | 90 89 | 21033 | -0.371806 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9445
|
||
|
||
Printed all single excitations greater than 0.014595
|
||
|
||
Printed all double excitations greater than 0.199467
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8605 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.6020 %
|
||
|
||
Double Excitation Contribution : 98.3980 %
|
||
|
||
||T1||/||T2|| : 0.1276
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 1 | 85 | | 0.097264 |
|
||
| 5 5 | 2 1 | 86 | | 0.030955 |
|
||
| 6 6 | 1 1 | 113 | | -0.047028 |
|
||
| 7 7 | 1 1 | 128 | | -0.047028 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.540095 |
|
||
| 5 5 6 6 | 2 1 1 1 | 82 81 | 13555 | -0.363829 |
|
||
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.540095 |
|
||
| 5 5 7 7 | 2 1 1 1 | 90 89 | 21033 | -0.363829 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9290
|
||
|
||
Printed all single excitations greater than 0.025314
|
||
|
||
Printed all double excitations greater than 0.198392
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.0675 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2878 %
|
||
|
||
Double Excitation Contribution : 4.7122 %
|
||
|
||
||T1||/||T2|| : 4.4968
|
||
|
||
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 | | -0.662071 |
|
||
| 7 7 | 1 1 | 128 | | 0.662071 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 6 2 | 1 1 1 1 | 113 55 | 6383 | 0.051408 |
|
||
| 7 3 7 3 | 1 1 1 1 | 128 70 | 8198 | -0.051408 |
|
||
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | 0.044612 |
|
||
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.044612 |
|
||
| 6 5 2 1 | 1 1 1 2 | 57 29 | 28920 | -0.057236 |
|
||
| 6 5 2 1 | 1 2 1 2 | 57 30 | 28921 | -0.043769 |
|
||
| 7 5 3 1 | 1 1 1 2 | 72 29 | 29880 | 0.057236 |
|
||
| 7 5 3 1 | 1 2 1 2 | 72 30 | 29881 | 0.043769 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9467
|
||
|
||
Printed all single excitations greater than 0.195231
|
||
|
||
Printed all double excitations greater than 0.043415
|
||
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= 0.656363
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.643804 17.518809
|
||
2 0.662878 18.037821
|
||
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= 0.662878
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.643610 17.513511
|
||
2 0.662704 18.033095
|
||
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= 0.662704
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.643615 17.513643
|
||
2 0.662709 18.033219
|
||
|
||
Converged root to diff. -0.000005 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -198.667562274669962
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5136 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5694 %
|
||
|
||
Double Excitation Contribution : 99.4306 %
|
||
|
||
||T1||/||T2|| : 0.0757
|
||
|
||
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 | | 0.049749 |
|
||
| 7 7 | 1 1 | 128 | | -0.049749 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.550585 |
|
||
| 5 5 6 6 | 2 1 1 1 | 82 81 | 13555 | 0.372794 |
|
||
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.550585 |
|
||
| 5 5 7 7 | 2 1 1 1 | 90 89 | 21033 | -0.372794 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9430
|
||
|
||
Printed all single excitations greater than 0.015092
|
||
|
||
Printed all double excitations greater than 0.199430
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.0332 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.6550 %
|
||
|
||
Double Excitation Contribution : 98.3450 %
|
||
|
||
||T1||/||T2|| : 0.1297
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 1 | 85 | | 0.098122 |
|
||
| 5 5 | 2 1 | 86 | | 0.031272 |
|
||
| 6 6 | 1 1 | 113 | | -0.048592 |
|
||
| 7 7 | 1 1 | 128 | | -0.048592 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.538234 |
|
||
| 5 5 6 6 | 2 1 1 1 | 82 81 | 13555 | -0.364662 |
|
||
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.538234 |
|
||
| 5 5 7 7 | 2 1 1 1 | 90 89 | 21033 | -0.364662 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9277
|
||
|
||
Printed all single excitations greater than 0.025729
|
||
|
||
Printed all double excitations greater than 0.198338
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.643615
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.644181 17.529053
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.644181
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.644165 17.528629
|
||
|
||
Converged root to diff. 0.000016 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -198.686105616071615
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5286 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5719 %
|
||
|
||
Double Excitation Contribution : 99.4281 %
|
||
|
||
||T1||/||T2|| : 0.0758
|
||
|
||
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 | | 0.049865 |
|
||
| 7 7 | 1 1 | 128 | | -0.049865 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.550420 |
|
||
| 5 5 6 6 | 2 1 1 1 | 82 81 | 13555 | 0.372864 |
|
||
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.550420 |
|
||
| 5 5 7 7 | 2 1 1 1 | 90 89 | 21033 | -0.372864 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9428
|
||
|
||
Printed all single excitations greater than 0.015125
|
||
|
||
Printed all double excitations greater than 0.199427
|
||
|
||
--------------------------
|
||
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= 0.911776
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8324303811 22.6515829277
|
||
2 0.8663872425 23.5755961313
|
||
3 0.9100344637 24.7632974359
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.497840516659352
|
||
@@ 1 2 -198.463883655204341
|
||
@@ 1 3 -198.420236434046217
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.6516 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7833 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5161 % / 0.7007 %
|
||
|
||
||T1||/||T2|| : 9.0103
|
||
|
||
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 | | 0.252913 |
|
||
| 2 2 | 1 1 | 55 | | 0.303585 |
|
||
| 3 3 | 1 1 | 70 | | 0.303585 |
|
||
| 6 6 | 1 1 | 113 | | 0.593283 |
|
||
| 7 7 | 1 1 | 128 | | 0.593283 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | -0.027012 |
|
||
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 28920 | -0.024466 |
|
||
| 7 5 3 1 | 1 1 1 2 | 72 29 | (-) 29880 | -0.024466 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9768
|
||
|
||
|
||
Printed all single excitations greater than 0.198780
|
||
|
||
|
||
Printed all double excitations greater than 0.022061
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.5756 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5421 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3785 % / 1.0793 %
|
||
|
||
||T1||/||T2|| : 8.2215
|
||
|
||
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 | | -0.255539 |
|
||
| 3 3 | 1 1 | 70 | | 0.255539 |
|
||
| 6 6 | 1 1 | 113 | | -0.650776 |
|
||
| 7 7 | 1 1 | 128 | | 0.650776 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | 0.035107 |
|
||
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 28920 | 0.026808 |
|
||
| 7 5 3 1 | 1 1 1 2 | 72 29 | (-) 29880 | -0.026808 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9901
|
||
|
||
|
||
Printed all single excitations greater than 0.198537
|
||
|
||
|
||
Printed all double excitations greater than 0.024148
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.7633 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4953 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3893 % / 1.1154 %
|
||
|
||
||T1||/||T2|| : 8.0905
|
||
|
||
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 | | 0.935043 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 1 1 2 | 55 28 | (-) 1513 | -0.025072 |
|
||
| 3 1 3 1 | 1 1 1 2 | 70 28 | (-) 2443 | -0.025072 |
|
||
| 5 1 5 1 | 1 1 1 2 | 85 28 | (+) 3598 | -0.029042 |
|
||
| 6 1 6 1 | 1 1 1 2 | 113 28 | (-) 6356 | -0.025947 |
|
||
| 7 1 7 1 | 1 1 1 2 | 128 28 | (-) 8156 | -0.025947 |
|
||
| 5 5 1 1 | 2 1 2 2 | 30 29 | (-) 27759 | -0.027933 |
|
||
| 1 5 5 1 | 1 1 1 2 | 87 29 | (-) 31065 | -0.028236 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9377
|
||
|
||
|
||
Printed all single excitations greater than 0.198490
|
||
|
||
|
||
Printed all double excitations greater than 0.024534
|
||
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= 0.910034
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.832425 22.651448
|
||
2 0.866382 23.575440
|
||
3 0.910031 24.763208
|
||
|
||
Converged root to diff. 0.000003 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -198.420239730288841
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.6514 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7833 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5161 % / 0.7007 %
|
||
|
||
||T1||/||T2|| : 9.0103
|
||
|
||
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 | | 0.252907 |
|
||
| 2 2 | 1 1 | 55 | | 0.303586 |
|
||
| 3 3 | 1 1 | 70 | | 0.303586 |
|
||
| 6 6 | 1 1 | 113 | | 0.593284 |
|
||
| 7 7 | 1 1 | 128 | | 0.593284 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | -0.027012 |
|
||
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 28920 | -0.024466 |
|
||
| 7 5 3 1 | 1 1 1 2 | 72 29 | (-) 29880 | -0.024466 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9768
|
||
|
||
|
||
Printed all single excitations greater than 0.198780
|
||
|
||
|
||
Printed all double excitations greater than 0.022061
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.5754 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5421 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3785 % / 1.0793 %
|
||
|
||
||T1||/||T2|| : 8.2215
|
||
|
||
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 | | -0.255539 |
|
||
| 3 3 | 1 1 | 70 | | 0.255539 |
|
||
| 6 6 | 1 1 | 113 | | -0.650776 |
|
||
| 7 7 | 1 1 | 128 | | 0.650776 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | 0.035107 |
|
||
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 28920 | 0.026808 |
|
||
| 7 5 3 1 | 1 1 1 2 | 72 29 | (-) 29880 | -0.026808 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9901
|
||
|
||
|
||
Printed all single excitations greater than 0.198537
|
||
|
||
|
||
Printed all double excitations greater than 0.024148
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.7632 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4953 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3893 % / 1.1154 %
|
||
|
||
||T1||/||T2|| : 8.0906
|
||
|
||
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 | | 0.935045 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 1 1 2 | 55 28 | (-) 1513 | -0.025072 |
|
||
| 3 1 3 1 | 1 1 1 2 | 70 28 | (-) 2443 | -0.025072 |
|
||
| 5 1 5 1 | 1 1 1 2 | 85 28 | (+) 3598 | -0.029042 |
|
||
| 6 1 6 1 | 1 1 1 2 | 113 28 | (-) 6356 | -0.025947 |
|
||
| 7 1 7 1 | 1 1 1 2 | 128 28 | (-) 8156 | -0.025947 |
|
||
| 5 5 1 1 | 2 1 2 2 | 30 29 | (-) 27759 | -0.027933 |
|
||
| 1 5 5 1 | 1 1 1 2 | 87 29 | (-) 31065 | -0.028236 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9377
|
||
|
||
|
||
Printed all single excitations greater than 0.198490
|
||
|
||
|
||
Printed all double excitations greater than 0.024534
|
||
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= 0.866382
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.832373 22.650018
|
||
2 0.866333 23.574115
|
||
|
||
Converged root to diff. 0.000049 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -198.463938073952278
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.6500 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7862 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5145 % / 0.6993 %
|
||
|
||
||T1||/||T2|| : 9.0216
|
||
|
||
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 | | 0.252895 |
|
||
| 2 2 | 1 1 | 55 | | 0.303549 |
|
||
| 3 3 | 1 1 | 70 | | 0.303549 |
|
||
| 6 6 | 1 1 | 113 | | 0.593322 |
|
||
| 7 7 | 1 1 | 128 | | 0.593322 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | -0.026943 |
|
||
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 28920 | -0.024437 |
|
||
| 7 5 3 1 | 1 1 1 2 | 72 29 | (-) 29880 | -0.024437 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9768
|
||
|
||
|
||
Printed all single excitations greater than 0.198783
|
||
|
||
|
||
Printed all double excitations greater than 0.022034
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.5741 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5466 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3774 % / 1.0761 %
|
||
|
||
||T1||/||T2|| : 8.2342
|
||
|
||
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 | | -0.255482 |
|
||
| 3 3 | 1 1 | 70 | | 0.255482 |
|
||
| 6 6 | 1 1 | 113 | | -0.650817 |
|
||
| 7 7 | 1 1 | 128 | | 0.650817 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | 0.035008 |
|
||
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 28920 | 0.026766 |
|
||
| 7 5 3 1 | 1 1 1 2 | 72 29 | (-) 29880 | -0.026766 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9901
|
||
|
||
|
||
Printed all single excitations greater than 0.198541
|
||
|
||
|
||
Printed all double excitations greater than 0.024112
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.832373
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.832334 22.648960
|
||
|
||
Converged root to diff. 0.000039 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -198.497936911777856
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.6490 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7890 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5129 % / 0.6981 %
|
||
|
||
||T1||/||T2|| : 9.0321
|
||
|
||
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 | | 0.252871 |
|
||
| 2 2 | 1 1 | 55 | | 0.303530 |
|
||
| 3 3 | 1 1 | 70 | | 0.303530 |
|
||
| 6 6 | 1 1 | 113 | | 0.593349 |
|
||
| 7 7 | 1 1 | 128 | | 0.593349 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | -0.026872 |
|
||
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 28920 | -0.024408 |
|
||
| 7 5 3 1 | 1 1 1 2 | 72 29 | (-) 29880 | -0.024408 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9769
|
||
|
||
|
||
Printed all single excitations greater than 0.198785
|
||
|
||
|
||
Printed all double excitations greater than 0.022009
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.875894
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3077763890 8.3750215718
|
||
2 0.7297501951 19.8575129351
|
||
3 0.8713944893 23.7118502460
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -199.022494508744785
|
||
@@ 2 2 -198.600520702682019
|
||
@@ 2 3 -198.458876408469905
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.3750 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1123 %
|
||
|
||
Double Excitation Contribution : 4.8877 %
|
||
|
||
||T1||/||T2|| : 4.4113
|
||
|
||
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 | | 0.916970 |
|
||
| 5 6 | 2 1 | 82 | | 0.322178 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.112934 |
|
||
| 6 5 1 1 | 13 10 2 2 | 28 38 | 30536 | 0.072744 |
|
||
| 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | 0.048123 |
|
||
| 4 5 7 1 | 7 9 1 2 | 115 37 | 30507 | -0.045587 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9834
|
||
|
||
Printed all single excitations greater than 0.195051
|
||
|
||
Printed all double excitations greater than 0.044216
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8575 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.7328 %
|
||
|
||
Double Excitation Contribution : 6.2672 %
|
||
|
||
||T1||/||T2|| : 3.8673
|
||
|
||
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 | | -0.309484 |
|
||
| 5 6 | 2 1 | 82 | | 0.901332 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | 0.056714 |
|
||
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | 0.070237 |
|
||
| 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | 0.073780 |
|
||
| 5 5 2 1 | 25 11 1 2 | 55 39 | 30679 | 0.071337 |
|
||
| 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | 0.050508 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9641
|
||
|
||
Printed all single excitations greater than 0.193631
|
||
|
||
Printed all double excitations greater than 0.050069
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.7119 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.3602 %
|
||
|
||
Double Excitation Contribution : 9.6398 %
|
||
|
||
||T1||/||T2|| : 3.0616
|
||
|
||
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 | | 0.935533 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 8 11 2 2 | 23 38 | 4315 | -0.062234 |
|
||
| 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | 0.178302 |
|
||
| 6 1 1 5 | 13 15 1 1 | 13 101 | 37829 | 0.111206 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9609
|
||
|
||
Printed all single excitations greater than 0.190116
|
||
|
||
Printed all double excitations greater than 0.062096
|
||
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= 0.871394
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.307781 8.375141
|
||
2 0.729749 19.857485
|
||
3 0.871394 23.711850
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -198.458876403871187
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.3751 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1124 %
|
||
|
||
Double Excitation Contribution : 4.8876 %
|
||
|
||
||T1||/||T2|| : 4.4113
|
||
|
||
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 | | 0.916973 |
|
||
| 5 6 | 2 1 | 82 | | 0.322169 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.112933 |
|
||
| 6 5 1 1 | 13 10 2 2 | 28 38 | 30536 | 0.072743 |
|
||
| 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | 0.048124 |
|
||
| 4 5 7 1 | 7 9 1 2 | 115 37 | 30507 | -0.045587 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9834
|
||
|
||
Printed all single excitations greater than 0.195051
|
||
|
||
Printed all double excitations greater than 0.044216
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8575 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.7352 %
|
||
|
||
Double Excitation Contribution : 6.2648 %
|
||
|
||
||T1||/||T2|| : 3.8681
|
||
|
||
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 | | -0.309471 |
|
||
| 5 6 | 2 1 | 82 | | 0.901350 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | 0.056693 |
|
||
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | 0.070216 |
|
||
| 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | 0.073768 |
|
||
| 5 5 2 1 | 25 11 1 2 | 55 39 | 30679 | 0.071330 |
|
||
| 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | 0.050493 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9641
|
||
|
||
Printed all single excitations greater than 0.193634
|
||
|
||
Printed all double excitations greater than 0.050059
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.7119 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.3642 %
|
||
|
||
Double Excitation Contribution : 9.6358 %
|
||
|
||
||T1||/||T2|| : 3.0623
|
||
|
||
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 | | 0.935554 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 8 11 2 2 | 23 38 | 4315 | -0.062213 |
|
||
| 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | 0.178264 |
|
||
| 6 1 1 5 | 13 15 1 1 | 13 101 | 37829 | 0.111189 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9609
|
||
|
||
Printed all single excitations greater than 0.190120
|
||
|
||
Printed all double excitations greater than 0.062083
|
||
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= 0.729749
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.307960 8.380014
|
||
2 0.729687 19.855798
|
||
|
||
Converged root to diff. 0.000062 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -198.600583723501273
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.3800 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1400 %
|
||
|
||
Double Excitation Contribution : 4.8600 %
|
||
|
||
||T1||/||T2|| : 4.4245
|
||
|
||
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 | | 0.917210 |
|
||
| 5 6 | 2 1 | 82 | | 0.321928 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.112452 |
|
||
| 6 5 1 1 | 13 10 2 2 | 28 38 | 30536 | 0.072509 |
|
||
| 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | 0.047947 |
|
||
| 4 5 7 1 | 7 9 1 2 | 115 37 | 30507 | -0.045540 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9835
|
||
|
||
Printed all single excitations greater than 0.195079
|
||
|
||
Printed all double excitations greater than 0.044091
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8558 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8180 %
|
||
|
||
Double Excitation Contribution : 6.1820 %
|
||
|
||
||T1||/||T2|| : 3.8956
|
||
|
||
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 | | -0.309061 |
|
||
| 5 6 | 2 1 | 82 | | 0.901966 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | 0.055851 |
|
||
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | 0.069336 |
|
||
| 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | 0.073408 |
|
||
| 5 5 2 1 | 25 11 1 2 | 55 39 | 30679 | 0.071101 |
|
||
| 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | 0.049935 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9643
|
||
|
||
Printed all single excitations greater than 0.193719
|
||
|
||
Printed all double excitations greater than 0.049727
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.307960
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.308457 8.393534
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.308457
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.308456 8.393523
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -199.021814599434890
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.3935 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2104 %
|
||
|
||
Double Excitation Contribution : 4.7896 %
|
||
|
||
||T1||/||T2|| : 4.4586
|
||
|
||
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 | | 0.917805 |
|
||
| 5 6 | 2 1 | 82 | | 0.321334 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.111204 |
|
||
| 6 5 1 1 | 13 10 2 2 | 28 38 | 30536 | 0.071892 |
|
||
| 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | 0.047478 |
|
||
| 4 5 7 1 | 7 9 1 2 | 115 37 | 30507 | -0.045421 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9836
|
||
|
||
Printed all single excitations greater than 0.195152
|
||
|
||
Printed all double excitations greater than 0.043770
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.855354
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2525865422 6.8732294454
|
||
2 0.7139141622 19.4265925608
|
||
3 0.8515540736 23.1719650716
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -199.077684355565310
|
||
@@ 2 2 -198.616356735531269
|
||
@@ 2 3 -198.478716824167549
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8732 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6479 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2548 % / 1.0973 %
|
||
|
||
||T1||/||T2|| : 8.5417
|
||
|
||
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 | | 0.924042 |
|
||
| 5 6 | 2 1 | 82 | | 0.353091 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.045789 |
|
||
| 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | -0.033412 |
|
||
| 4 5 7 1 | 4 10 1 2 | 112 38 | (-) 30620 | 0.029069 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9913
|
||
|
||
|
||
Printed all single excitations greater than 0.198643
|
||
|
||
|
||
Printed all double excitations greater than 0.023256
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4266 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9778 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5462 % / 1.4760 %
|
||
|
||
||T1||/||T2|| : 6.9608
|
||
|
||
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 | | -0.219502 |
|
||
| 5 6 | 1 1 | 81 | | -0.337012 |
|
||
| 5 6 | 2 1 | 82 | | 0.895073 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | -0.029195 |
|
||
| 5 5 2 1 | 24 11 1 2 | 54 39 | (+) 30678 | 0.040927 |
|
||
| 5 5 2 1 | 24 11 1 2 | 54 39 | (-) 30678 | -0.040944 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9834
|
||
|
||
|
||
Printed all single excitations greater than 0.197968
|
||
|
||
|
||
Printed all double excitations greater than 0.028441
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.1720 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6234 %
|
||
|
||
Double Excitation Contribution (+/-): 0.9494 % / 2.4271 %
|
||
|
||
||T1||/||T2|| : 5.3494
|
||
|
||
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 | | 0.939251 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 5 15 2 1 | 20 99 | (+) 11388 | -0.060754 |
|
||
| 1 5 2 5 | 16 16 1 1 | 46 100 | (+) 11530 | -0.039818 |
|
||
| 6 1 1 5 | 12 15 1 1 | 12 101 | (-) 37828 | -0.091965 |
|
||
| 6 1 1 5 | 13 15 1 1 | 13 101 | (-) 37829 | -0.057546 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9483
|
||
|
||
|
||
Printed all single excitations greater than 0.196594
|
||
|
||
|
||
Printed all double excitations greater than 0.036751
|
||
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= 0.851554
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.252586 6.873211
|
||
2 0.713898 19.426158
|
||
3 0.851531 23.171343
|
||
|
||
Converged root to diff. 0.000023 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -198.478739699530308
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8732 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6479 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2548 % / 1.0973 %
|
||
|
||
||T1||/||T2|| : 8.5417
|
||
|
||
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 | | 0.924046 |
|
||
| 5 6 | 2 1 | 82 | | 0.353081 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.045789 |
|
||
| 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | -0.033413 |
|
||
| 4 5 7 1 | 4 10 1 2 | 112 38 | (-) 30620 | 0.029069 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9913
|
||
|
||
|
||
Printed all single excitations greater than 0.198643
|
||
|
||
|
||
Printed all double excitations greater than 0.023256
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4262 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9778 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5462 % / 1.4760 %
|
||
|
||
||T1||/||T2|| : 6.9607
|
||
|
||
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 | | -0.219463 |
|
||
| 5 6 | 1 1 | 81 | | -0.336995 |
|
||
| 5 6 | 2 1 | 82 | | 0.895088 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | -0.029195 |
|
||
| 5 5 2 1 | 24 11 1 2 | 54 39 | (+) 30678 | 0.040928 |
|
||
| 5 5 2 1 | 24 11 1 2 | 54 39 | (-) 30678 | -0.040945 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9834
|
||
|
||
|
||
Printed all single excitations greater than 0.197967
|
||
|
||
|
||
Printed all double excitations greater than 0.028441
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.1713 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6235 %
|
||
|
||
Double Excitation Contribution (+/-): 0.9494 % / 2.4271 %
|
||
|
||
||T1||/||T2|| : 5.3494
|
||
|
||
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 | | 0.939260 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 5 15 2 1 | 20 99 | (+) 11388 | -0.060754 |
|
||
| 1 5 2 5 | 16 16 1 1 | 46 100 | (+) 11530 | -0.039817 |
|
||
| 6 1 1 5 | 12 15 1 1 | 12 101 | (-) 37828 | -0.091964 |
|
||
| 6 1 1 5 | 13 15 1 1 | 13 101 | (-) 37829 | -0.057545 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9483
|
||
|
||
|
||
Printed all single excitations greater than 0.196595
|
||
|
||
|
||
Printed all double excitations greater than 0.036750
|
||
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= 0.713898
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.252747 6.877601
|
||
2 0.713832 19.424344
|
||
|
||
Converged root to diff. 0.000067 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -198.616439371548296
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8776 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6555 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2536 % / 1.0908 %
|
||
|
||
||T1||/||T2|| : 8.5661
|
||
|
||
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 | | 0.924188 |
|
||
| 5 6 | 2 1 | 82 | | 0.352821 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.045594 |
|
||
| 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | -0.033313 |
|
||
| 4 5 7 1 | 4 10 1 2 | 112 38 | (-) 30620 | 0.028917 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9913
|
||
|
||
|
||
Printed all single excitations greater than 0.198651
|
||
|
||
|
||
Printed all double excitations greater than 0.023190
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4243 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0052 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5384 % / 1.4564 %
|
||
|
||
||T1||/||T2|| : 7.0093
|
||
|
||
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 | | -0.219306 |
|
||
| 5 6 | 1 1 | 81 | | -0.336531 |
|
||
| 5 6 | 2 1 | 82 | | 0.895466 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | -0.028773 |
|
||
| 5 5 2 1 | 24 11 1 2 | 54 39 | (+) 30678 | 0.040679 |
|
||
| 5 5 2 1 | 24 11 1 2 | 54 39 | (-) 30678 | -0.040730 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9835
|
||
|
||
|
||
Printed all single excitations greater than 0.197995
|
||
|
||
|
||
Printed all double excitations greater than 0.028248
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.252747
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.253250 6.891289
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.253250
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.253250 6.891290
|
||
|
||
Converged root to diff. -0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -199.077020641245042
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8913 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6775 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2505 % / 1.0720 %
|
||
|
||
||T1||/||T2|| : 8.6379
|
||
|
||
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 | | 0.924588 |
|
||
| 5 6 | 2 1 | 82 | | 0.352097 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.044981 |
|
||
| 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | -0.033008 |
|
||
| 4 5 7 1 | 4 10 1 2 | 112 38 | (-) 30620 | 0.028490 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9913
|
||
|
||
|
||
Printed all single excitations greater than 0.198673
|
||
|
||
|
||
Printed all double excitations greater than 0.023000
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.875894
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3077763890 8.3750215718
|
||
2 0.7297501951 19.8575129351
|
||
3 0.8713944893 23.7118502460
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -199.022494508744785
|
||
@@ 3 2 -198.600520702682019
|
||
@@ 3 3 -198.458876408469905
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.3750 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1123 %
|
||
|
||
Double Excitation Contribution : 4.8877 %
|
||
|
||
||T1||/||T2|| : 4.4113
|
||
|
||
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 | | 0.916970 |
|
||
| 5 7 | 2 1 | 90 | | 0.322178 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.112934 |
|
||
| 7 5 1 1 | 12 20 1 2 | 12 48 | 31680 | 0.072744 |
|
||
| 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | 0.048123 |
|
||
| 1 5 7 1 | 10 19 1 2 | 99 47 | 31651 | -0.045587 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9834
|
||
|
||
Printed all single excitations greater than 0.195051
|
||
|
||
Printed all double excitations greater than 0.044216
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8575 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.7328 %
|
||
|
||
Double Excitation Contribution : 6.2672 %
|
||
|
||
||T1||/||T2|| : 3.8673
|
||
|
||
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 | | -0.309484 |
|
||
| 5 7 | 2 1 | 90 | | 0.901332 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | 0.056714 |
|
||
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | 0.070237 |
|
||
| 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | 0.073780 |
|
||
| 5 5 3 1 | 1 21 1 2 | 39 49 | 31823 | 0.071337 |
|
||
| 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | 0.050508 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9641
|
||
|
||
Printed all single excitations greater than 0.193631
|
||
|
||
Printed all double excitations greater than 0.050069
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.7119 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.3602 %
|
||
|
||
Double Excitation Contribution : 9.6398 %
|
||
|
||
||T1||/||T2|| : 3.0616
|
||
|
||
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 | | 0.935533 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 14 21 1 2 | 14 48 | 5466 | -0.062234 |
|
||
| 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | 0.178302 |
|
||
| 1 1 7 5 | 24 24 1 1 | 113 110 | 38973 | 0.111206 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9609
|
||
|
||
Printed all single excitations greater than 0.190116
|
||
|
||
Printed all double excitations greater than 0.062096
|
||
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= 0.871394
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.307781 8.375141
|
||
2 0.729749 19.857485
|
||
3 0.871394 23.711850
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -198.458876403871159
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.3751 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1124 %
|
||
|
||
Double Excitation Contribution : 4.8876 %
|
||
|
||
||T1||/||T2|| : 4.4113
|
||
|
||
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 | | 0.916973 |
|
||
| 5 7 | 2 1 | 90 | | 0.322169 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.112933 |
|
||
| 7 5 1 1 | 12 20 1 2 | 12 48 | 31680 | 0.072743 |
|
||
| 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | 0.048124 |
|
||
| 1 5 7 1 | 10 19 1 2 | 99 47 | 31651 | -0.045587 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9834
|
||
|
||
Printed all single excitations greater than 0.195051
|
||
|
||
Printed all double excitations greater than 0.044216
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8575 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.7352 %
|
||
|
||
Double Excitation Contribution : 6.2648 %
|
||
|
||
||T1||/||T2|| : 3.8681
|
||
|
||
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 | | -0.309471 |
|
||
| 5 7 | 2 1 | 90 | | 0.901350 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | 0.056693 |
|
||
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | 0.070216 |
|
||
| 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | 0.073768 |
|
||
| 5 5 3 1 | 1 21 1 2 | 39 49 | 31823 | 0.071330 |
|
||
| 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | 0.050493 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9641
|
||
|
||
Printed all single excitations greater than 0.193634
|
||
|
||
Printed all double excitations greater than 0.050059
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.7119 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.3642 %
|
||
|
||
Double Excitation Contribution : 9.6358 %
|
||
|
||
||T1||/||T2|| : 3.0623
|
||
|
||
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 | | 0.935554 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 14 21 1 2 | 14 48 | 5466 | -0.062213 |
|
||
| 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | 0.178264 |
|
||
| 1 1 7 5 | 24 24 1 1 | 113 110 | 38973 | 0.111189 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9609
|
||
|
||
Printed all single excitations greater than 0.190120
|
||
|
||
Printed all double excitations greater than 0.062083
|
||
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= 0.729749
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.307960 8.380014
|
||
2 0.729687 19.855798
|
||
|
||
Converged root to diff. 0.000062 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -198.600583723501273
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.3800 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1400 %
|
||
|
||
Double Excitation Contribution : 4.8600 %
|
||
|
||
||T1||/||T2|| : 4.4245
|
||
|
||
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 | | 0.917210 |
|
||
| 5 7 | 2 1 | 90 | | 0.321928 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.112452 |
|
||
| 7 5 1 1 | 12 20 1 2 | 12 48 | 31680 | 0.072509 |
|
||
| 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | 0.047947 |
|
||
| 1 5 7 1 | 10 19 1 2 | 99 47 | 31651 | -0.045540 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9835
|
||
|
||
Printed all single excitations greater than 0.195079
|
||
|
||
Printed all double excitations greater than 0.044091
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8558 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8180 %
|
||
|
||
Double Excitation Contribution : 6.1820 %
|
||
|
||
||T1||/||T2|| : 3.8956
|
||
|
||
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 | | -0.309061 |
|
||
| 5 7 | 2 1 | 90 | | 0.901966 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | 0.055851 |
|
||
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | 0.069336 |
|
||
| 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | 0.073408 |
|
||
| 5 5 3 1 | 1 21 1 2 | 39 49 | 31823 | 0.071101 |
|
||
| 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | 0.049935 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9643
|
||
|
||
Printed all single excitations greater than 0.193719
|
||
|
||
Printed all double excitations greater than 0.049727
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.307960
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.308457 8.393534
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.308457
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.308456 8.393523
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -199.021814599434862
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.3935 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2104 %
|
||
|
||
Double Excitation Contribution : 4.7896 %
|
||
|
||
||T1||/||T2|| : 4.4586
|
||
|
||
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 | | 0.917805 |
|
||
| 5 7 | 2 1 | 90 | | 0.321334 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.111204 |
|
||
| 7 5 1 1 | 12 20 1 2 | 12 48 | 31680 | 0.071892 |
|
||
| 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | 0.047478 |
|
||
| 1 5 7 1 | 10 19 1 2 | 99 47 | 31651 | -0.045421 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9836
|
||
|
||
Printed all single excitations greater than 0.195152
|
||
|
||
Printed all double excitations greater than 0.043770
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.855354
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2525865422 6.8732294454
|
||
2 0.7139141622 19.4265925608
|
||
3 0.8515540736 23.1719650716
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -199.077684355565310
|
||
@@ 3 2 -198.616356735531269
|
||
@@ 3 3 -198.478716824167549
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8732 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6479 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2548 % / 1.0973 %
|
||
|
||
||T1||/||T2|| : 8.5417
|
||
|
||
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 | | 0.924042 |
|
||
| 5 7 | 2 1 | 90 | | 0.353091 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.045789 |
|
||
| 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | -0.033412 |
|
||
| 1 5 7 1 | 22 20 1 2 | 111 48 | (-) 31779 | 0.029069 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9913
|
||
|
||
|
||
Printed all single excitations greater than 0.198643
|
||
|
||
|
||
Printed all double excitations greater than 0.023256
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4266 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9778 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5462 % / 1.4760 %
|
||
|
||
||T1||/||T2|| : 6.9608
|
||
|
||
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 | | -0.219502 |
|
||
| 5 7 | 1 1 | 89 | | -0.337012 |
|
||
| 5 7 | 2 1 | 90 | | 0.895073 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | -0.029195 |
|
||
| 8 5 2 1 | 8 21 1 2 | 38 49 | (+) 31822 | 0.040927 |
|
||
| 8 5 2 1 | 8 21 1 2 | 38 49 | (-) 31822 | -0.040944 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9834
|
||
|
||
|
||
Printed all single excitations greater than 0.197968
|
||
|
||
|
||
Printed all double excitations greater than 0.028441
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.1720 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6234 %
|
||
|
||
Double Excitation Contribution (+/-): 0.9494 % / 2.4271 %
|
||
|
||
||T1||/||T2|| : 5.3494
|
||
|
||
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 | | 0.939251 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 7 26 2 1 | 22 110 | (+) 12666 | -0.039818 |
|
||
| 5 5 7 5 | 24 24 1 1 | 112 108 | (+) 12524 | -0.060754 |
|
||
| 1 1 7 5 | 23 24 1 1 | 112 110 | (-) 38972 | -0.091965 |
|
||
| 1 1 7 5 | 24 24 1 1 | 113 110 | (-) 38973 | -0.057546 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9483
|
||
|
||
|
||
Printed all single excitations greater than 0.196594
|
||
|
||
|
||
Printed all double excitations greater than 0.036751
|
||
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= 0.851554
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.252586 6.873211
|
||
2 0.713898 19.426158
|
||
3 0.851531 23.171343
|
||
|
||
Converged root to diff. 0.000023 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -198.478739699530308
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8732 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6479 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2548 % / 1.0973 %
|
||
|
||
||T1||/||T2|| : 8.5417
|
||
|
||
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 | | 0.924046 |
|
||
| 5 7 | 2 1 | 90 | | 0.353081 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.045789 |
|
||
| 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | -0.033413 |
|
||
| 1 5 7 1 | 22 20 1 2 | 111 48 | (-) 31779 | 0.029069 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9913
|
||
|
||
|
||
Printed all single excitations greater than 0.198643
|
||
|
||
|
||
Printed all double excitations greater than 0.023256
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4262 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9778 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5462 % / 1.4760 %
|
||
|
||
||T1||/||T2|| : 6.9607
|
||
|
||
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 | | -0.219463 |
|
||
| 5 7 | 1 1 | 89 | | -0.336995 |
|
||
| 5 7 | 2 1 | 90 | | 0.895088 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | -0.029195 |
|
||
| 8 5 2 1 | 8 21 1 2 | 38 49 | (+) 31822 | 0.040928 |
|
||
| 8 5 2 1 | 8 21 1 2 | 38 49 | (-) 31822 | -0.040945 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9834
|
||
|
||
|
||
Printed all single excitations greater than 0.197967
|
||
|
||
|
||
Printed all double excitations greater than 0.028441
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.1713 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6235 %
|
||
|
||
Double Excitation Contribution (+/-): 0.9494 % / 2.4271 %
|
||
|
||
||T1||/||T2|| : 5.3494
|
||
|
||
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 | | 0.939260 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 7 26 2 1 | 22 110 | (+) 12666 | -0.039817 |
|
||
| 5 5 7 5 | 24 24 1 1 | 112 108 | (+) 12524 | -0.060754 |
|
||
| 1 1 7 5 | 23 24 1 1 | 112 110 | (-) 38972 | -0.091964 |
|
||
| 1 1 7 5 | 24 24 1 1 | 113 110 | (-) 38973 | -0.057545 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9483
|
||
|
||
|
||
Printed all single excitations greater than 0.196595
|
||
|
||
|
||
Printed all double excitations greater than 0.036750
|
||
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= 0.713898
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.252747 6.877601
|
||
2 0.713832 19.424344
|
||
|
||
Converged root to diff. 0.000067 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -198.616439371548296
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8776 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6555 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2536 % / 1.0908 %
|
||
|
||
||T1||/||T2|| : 8.5661
|
||
|
||
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 | | 0.924188 |
|
||
| 5 7 | 2 1 | 90 | | 0.352821 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.045594 |
|
||
| 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | -0.033313 |
|
||
| 1 5 7 1 | 22 20 1 2 | 111 48 | (-) 31779 | 0.028917 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9913
|
||
|
||
|
||
Printed all single excitations greater than 0.198651
|
||
|
||
|
||
Printed all double excitations greater than 0.023190
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4243 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0052 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5384 % / 1.4564 %
|
||
|
||
||T1||/||T2|| : 7.0093
|
||
|
||
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 | | -0.219306 |
|
||
| 5 7 | 1 1 | 89 | | -0.336531 |
|
||
| 5 7 | 2 1 | 90 | | 0.895466 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | -0.028773 |
|
||
| 8 5 2 1 | 8 21 1 2 | 38 49 | (+) 31822 | 0.040679 |
|
||
| 8 5 2 1 | 8 21 1 2 | 38 49 | (-) 31822 | -0.040730 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9835
|
||
|
||
|
||
Printed all single excitations greater than 0.197995
|
||
|
||
|
||
Printed all double excitations greater than 0.028248
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.252747
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.253250 6.891289
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.253250
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.253250 6.891290
|
||
|
||
Converged root to diff. -0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -199.077020641245014
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8913 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6775 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2505 % / 1.0720 %
|
||
|
||
||T1||/||T2|| : 8.6379
|
||
|
||
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 | | 0.924588 |
|
||
| 5 7 | 2 1 | 90 | | 0.352097 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.044981 |
|
||
| 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | -0.033008 |
|
||
| 1 5 7 1 | 22 20 1 2 | 111 48 | (-) 31779 | 0.028490 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9913
|
||
|
||
|
||
Printed all single excitations greater than 0.198673
|
||
|
||
|
||
Printed all double excitations greater than 0.023000
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.885097
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6366289084 17.3235538247
|
||
2 0.8844643903 24.0675003450
|
||
3 0.8846667104 24.0730057555
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -198.693641989378079
|
||
@@ 4 2 -198.445806507421167
|
||
@@ 4 3 -198.445604187304809
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3236 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3189 %
|
||
|
||
Double Excitation Contribution : 99.6811 %
|
||
|
||
||T1||/||T2|| : 0.0566
|
||
|
||
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 | | -0.037111 |
|
||
| 7 6 | 1 1 | 55 | | -0.037111 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.855531 |
|
||
| 8 5 6 6 | 2 9 1 1 | 82 89 | 10290 | -0.287733 |
|
||
| 8 5 6 6 | 1 10 1 1 | 81 90 | 10405 | -0.287733 |
|
||
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | 0.256511 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9829
|
||
|
||
Printed all single excitations greater than 0.011294
|
||
|
||
Printed all double excitations greater than 0.199681
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.0675 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6112 %
|
||
|
||
Double Excitation Contribution : 5.3888 %
|
||
|
||
||T1||/||T2|| : 4.1901
|
||
|
||
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 | | 0.659715 |
|
||
| 7 6 | 1 1 | 55 | | 0.659715 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.053891 |
|
||
| 8 5 1 1 | 2 26 2 2 | 10 54 | 43302 | 0.057032 |
|
||
| 4 5 5 1 | 3 28 1 1 | 49 28 | 41157 | 0.057032 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9380
|
||
|
||
Printed all single excitations greater than 0.194537
|
||
|
||
Printed all double excitations greater than 0.046427
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.0730 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3119 %
|
||
|
||
Double Excitation Contribution : 4.6881 %
|
||
|
||
||T1||/||T2|| : 4.5090
|
||
|
||
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 | | -0.661148 |
|
||
| 7 6 | 1 1 | 55 | | 0.661148 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 2 26 2 2 | 10 54 | 43302 | -0.056966 |
|
||
| 8 5 1 1 | 3 26 2 2 | 11 54 | 43303 | -0.043397 |
|
||
| 4 5 5 1 | 3 28 1 1 | 49 28 | 41157 | 0.056966 |
|
||
| 4 5 5 1 | 4 28 1 1 | 50 28 | 41158 | 0.043397 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9405
|
||
|
||
Printed all single excitations greater than 0.195256
|
||
|
||
Printed all double excitations greater than 0.043304
|
||
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= 0.884667
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.636643 17.323942
|
||
2 0.884464 24.067481
|
||
3 0.884666 24.072983
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -198.445605006550068
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3239 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3189 %
|
||
|
||
Double Excitation Contribution : 99.6811 %
|
||
|
||
||T1||/||T2|| : 0.0566
|
||
|
||
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 | | -0.037113 |
|
||
| 7 6 | 1 1 | 55 | | -0.037113 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.855530 |
|
||
| 8 5 6 6 | 2 9 1 1 | 82 89 | 10290 | -0.287734 |
|
||
| 8 5 6 6 | 1 10 1 1 | 81 90 | 10405 | -0.287734 |
|
||
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | 0.256511 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9829
|
||
|
||
Printed all single excitations greater than 0.011294
|
||
|
||
Printed all double excitations greater than 0.199681
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.0675 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6112 %
|
||
|
||
Double Excitation Contribution : 5.3888 %
|
||
|
||
||T1||/||T2|| : 4.1901
|
||
|
||
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 | | 0.659715 |
|
||
| 7 6 | 1 1 | 55 | | 0.659715 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.053894 |
|
||
| 8 5 1 1 | 2 26 2 2 | 10 54 | 43302 | 0.057032 |
|
||
| 4 5 5 1 | 3 28 1 1 | 49 28 | 41157 | 0.057032 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9380
|
||
|
||
Printed all single excitations greater than 0.194537
|
||
|
||
Printed all double excitations greater than 0.046428
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.0730 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3119 %
|
||
|
||
Double Excitation Contribution : 4.6881 %
|
||
|
||
||T1||/||T2|| : 4.5090
|
||
|
||
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 | | -0.661148 |
|
||
| 7 6 | 1 1 | 55 | | 0.661148 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 2 26 2 2 | 10 54 | 43302 | -0.056966 |
|
||
| 8 5 1 1 | 3 26 2 2 | 11 54 | 43303 | -0.043397 |
|
||
| 4 5 5 1 | 3 28 1 1 | 49 28 | 41157 | 0.056966 |
|
||
| 4 5 5 1 | 4 28 1 1 | 50 28 | 41158 | 0.043397 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9405
|
||
|
||
Printed all single excitations greater than 0.195256
|
||
|
||
Printed all double excitations greater than 0.043304
|
||
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= 0.884464
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.636650 17.324126
|
||
2 0.884463 24.067473
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -198.445807527111441
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3241 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3189 %
|
||
|
||
Double Excitation Contribution : 99.6811 %
|
||
|
||
||T1||/||T2|| : 0.0566
|
||
|
||
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 | | -0.037115 |
|
||
| 7 6 | 1 1 | 55 | | -0.037115 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.855530 |
|
||
| 8 5 6 6 | 2 9 1 1 | 82 89 | 10290 | -0.287734 |
|
||
| 8 5 6 6 | 1 10 1 1 | 81 90 | 10405 | -0.287734 |
|
||
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | 0.256511 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9829
|
||
|
||
Printed all single excitations greater than 0.011295
|
||
|
||
Printed all double excitations greater than 0.199681
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.0675 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6112 %
|
||
|
||
Double Excitation Contribution : 5.3888 %
|
||
|
||
||T1||/||T2|| : 4.1901
|
||
|
||
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 | | 0.659715 |
|
||
| 7 6 | 1 1 | 55 | | 0.659715 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.053895 |
|
||
| 8 5 1 1 | 2 26 2 2 | 10 54 | 43302 | 0.057032 |
|
||
| 4 5 5 1 | 3 28 1 1 | 49 28 | 41157 | 0.057032 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9380
|
||
|
||
Printed all single excitations greater than 0.194537
|
||
|
||
Printed all double excitations greater than 0.046428
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.636650
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.644387 17.534650
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.644387
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.644159 17.528446
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.644159
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.644165 17.528629
|
||
|
||
Converged root to diff. -0.000007 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -198.686105603013829
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5286 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3434 %
|
||
|
||
Double Excitation Contribution : 99.6566 %
|
||
|
||
||T1||/||T2|| : 0.0587
|
||
|
||
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 | | -0.038640 |
|
||
| 7 6 | 1 1 | 55 | | -0.038640 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.852677 |
|
||
| 8 5 6 6 | 2 9 1 1 | 82 89 | 10290 | -0.288809 |
|
||
| 8 5 6 6 | 1 10 1 1 | 81 90 | 10405 | -0.288809 |
|
||
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | 0.261593 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9825
|
||
|
||
Printed all single excitations greater than 0.011720
|
||
|
||
Printed all double excitations greater than 0.199656
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.885086
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6062228083 16.4961617526
|
||
2 0.8663553362 23.5747279148
|
||
3 0.8850287717 24.0828579439
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -198.724048089473570
|
||
@@ 4 2 -198.463915561576158
|
||
@@ 4 3 -198.445242126031047
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4962 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.0205 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2591 % / 98.7204 %
|
||
|
||
||T1||/||T2|| : 0.1015
|
||
|
||
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 | | 0.066125 |
|
||
| 7 6 | 1 1 | 55 | | -0.066125 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | -0.869314 |
|
||
| 8 5 6 6 | 2 9 1 1 | 82 89 | (-) 10290 | -0.288504 |
|
||
| 8 5 6 6 | 1 10 1 1 | 81 90 | (-) 10405 | -0.288504 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9648
|
||
|
||
|
||
Printed all single excitations greater than 0.020204
|
||
|
||
|
||
Printed all double excitations greater than 0.198977
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.5747 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5448 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3779 % / 1.0773 %
|
||
|
||
||T1||/||T2|| : 8.2292
|
||
|
||
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 | | 0.255512 |
|
||
| 3 2 | 1 1 | 17 | | 0.255512 |
|
||
| 6 7 | 1 1 | 70 | | 0.650798 |
|
||
| 7 6 | 1 1 | 55 | | 0.650798 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 2 26 2 2 | 10 54 | (-) 43302 | -0.026783 |
|
||
| 4 5 5 1 | 3 28 1 1 | 49 28 | (-) 41157 | -0.026783 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9895
|
||
|
||
|
||
Printed all single excitations greater than 0.198539
|
||
|
||
|
||
Printed all double excitations greater than 0.024126
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.0829 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2224 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4350 % / 1.3426 %
|
||
|
||
||T1||/||T2|| : 7.4334
|
||
|
||
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 | | -0.200806 |
|
||
| 3 2 | 1 1 | 17 | | 0.200806 |
|
||
| 6 7 | 1 1 | 70 | | -0.669465 |
|
||
| 7 6 | 1 1 | 55 | | 0.669465 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | -0.027147 |
|
||
| 8 5 1 1 | 2 26 2 2 | 10 54 | (-) 43302 | 0.028709 |
|
||
| 4 5 5 1 | 3 28 1 1 | 49 28 | (-) 41157 | -0.028709 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9896
|
||
|
||
|
||
Printed all single excitations greater than 0.198214
|
||
|
||
|
||
Printed all double excitations greater than 0.026665
|
||
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= 0.885029
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.606225 16.496219
|
||
2 0.866355 23.574723
|
||
3 0.885029 24.082853
|
||
|
||
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -198.445242321888372
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4962 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.0206 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2591 % / 98.7204 %
|
||
|
||
||T1||/||T2|| : 0.1015
|
||
|
||
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 | | 0.066126 |
|
||
| 7 6 | 1 1 | 55 | | -0.066126 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | -0.869314 |
|
||
| 8 5 6 6 | 2 9 1 1 | 82 89 | (-) 10290 | -0.288504 |
|
||
| 8 5 6 6 | 1 10 1 1 | 81 90 | (-) 10405 | -0.288504 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9648
|
||
|
||
|
||
Printed all single excitations greater than 0.020205
|
||
|
||
|
||
Printed all double excitations greater than 0.198977
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.5747 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5448 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3779 % / 1.0773 %
|
||
|
||
||T1||/||T2|| : 8.2292
|
||
|
||
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 | | 0.255512 |
|
||
| 3 2 | 1 1 | 17 | | 0.255512 |
|
||
| 6 7 | 1 1 | 70 | | 0.650798 |
|
||
| 7 6 | 1 1 | 55 | | 0.650798 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 2 26 2 2 | 10 54 | (-) 43302 | -0.026783 |
|
||
| 4 5 5 1 | 3 28 1 1 | 49 28 | (-) 41157 | -0.026783 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9895
|
||
|
||
|
||
Printed all single excitations greater than 0.198539
|
||
|
||
|
||
Printed all double excitations greater than 0.024126
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.0829 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2224 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4350 % / 1.3426 %
|
||
|
||
||T1||/||T2|| : 7.4334
|
||
|
||
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 | | -0.200806 |
|
||
| 3 2 | 1 1 | 17 | | 0.200806 |
|
||
| 6 7 | 1 1 | 70 | | -0.669465 |
|
||
| 7 6 | 1 1 | 55 | | 0.669465 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | -0.027147 |
|
||
| 8 5 1 1 | 2 26 2 2 | 10 54 | (-) 43302 | 0.028709 |
|
||
| 4 5 5 1 | 3 28 1 1 | 49 28 | (-) 41157 | -0.028709 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9896
|
||
|
||
|
||
Printed all single excitations greater than 0.198214
|
||
|
||
|
||
Printed all double excitations greater than 0.026665
|
||
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= 0.866355
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.606909 16.514832
|
||
2 0.866335 23.574178
|
||
|
||
Converged root to diff. 0.000020 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -198.463935777339742
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5148 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.0265 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2590 % / 98.7145 %
|
||
|
||
||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 | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 70 | | 0.066343 |
|
||
| 7 6 | 1 1 | 55 | | -0.066343 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | -0.869042 |
|
||
| 8 5 6 6 | 2 9 1 1 | 82 89 | (-) 10290 | -0.288624 |
|
||
| 8 5 6 6 | 1 10 1 1 | 81 90 | (-) 10405 | -0.288624 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9647
|
||
|
||
|
||
Printed all single excitations greater than 0.020264
|
||
|
||
|
||
Printed all double excitations greater than 0.198971
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.5742 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5465 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3774 % / 1.0761 %
|
||
|
||
||T1||/||T2|| : 8.2340
|
||
|
||
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 | | 0.255483 |
|
||
| 3 2 | 1 1 | 17 | | 0.255483 |
|
||
| 6 7 | 1 1 | 70 | | 0.650816 |
|
||
| 7 6 | 1 1 | 55 | | 0.650816 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 2 26 2 2 | 10 54 | (-) 43302 | -0.026767 |
|
||
| 4 5 5 1 | 3 28 1 1 | 49 28 | (-) 41157 | -0.026767 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9895
|
||
|
||
|
||
Printed all single excitations greater than 0.198541
|
||
|
||
|
||
Printed all double excitations greater than 0.024112
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.606909
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.615760 16.755673
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.615760
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.615477 16.747976
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.615477
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.615486 16.748219
|
||
|
||
Converged root to diff. -0.000009 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -198.714785138836788
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7482 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.1122 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2567 % / 98.6311 %
|
||
|
||
||T1||/||T2|| : 0.1061
|
||
|
||
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 | | 0.069351 |
|
||
| 7 6 | 1 1 | 55 | | -0.069351 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | -0.865698 |
|
||
| 8 5 6 6 | 2 9 1 1 | 82 89 | (-) 10290 | -0.290006 |
|
||
| 8 5 6 6 | 1 10 1 1 | 81 90 | (-) 10405 | -0.290006 |
|
||
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | 0.202163 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9839
|
||
|
||
|
||
Printed all single excitations greater than 0.021092
|
||
|
||
|
||
Printed all double excitations greater than 0.198885
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.832791
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6706778209 18.2500718652
|
||
2 0.7482456017 20.3607985521
|
||
3 0.8288080381 22.5530139606
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.659593076858329
|
||
@@ 5 2 -198.582025296012119
|
||
@@ 5 3 -198.501462859658147
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2501 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0939 %
|
||
|
||
Double Excitation Contribution : 4.9061 %
|
||
|
||
||T1||/||T2|| : 4.4026
|
||
|
||
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 | | 0.364474 |
|
||
| 3 7 | 1 1 | 129 | | 0.364474 |
|
||
| 5 1 | 1 2 | 29 | | 0.793061 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 28 3 2 2 | 56 30 | 4203 | 0.062302 |
|
||
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.081079 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9514
|
||
|
||
Printed all single excitations greater than 0.195032
|
||
|
||
Printed all double excitations greater than 0.044299
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3608 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6792 %
|
||
|
||
Double Excitation Contribution : 5.3208 %
|
||
|
||
||T1||/||T2|| : 4.2183
|
||
|
||
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 | | 0.684381 |
|
||
| 3 7 | 1 1 | 129 | | -0.684381 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | 0.064763 |
|
||
| 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | -0.064763 |
|
||
| 5 1 1 1 | 26 3 1 2 | 26 30 | 4173 | 0.047716 |
|
||
| 5 1 1 1 | 13 3 2 2 | 41 30 | 4188 | -0.047716 |
|
||
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.070645 |
|
||
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | 0.070645 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9796
|
||
|
||
Printed all single excitations greater than 0.194606
|
||
|
||
Printed all double excitations greater than 0.046134
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.5530 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.6820 %
|
||
|
||
Double Excitation Contribution : 6.3180 %
|
||
|
||
||T1||/||T2|| : 3.8507
|
||
|
||
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 | | -0.551004 |
|
||
| 3 7 | 1 1 | 129 | | -0.551004 |
|
||
| 5 1 | 1 2 | 29 | | 0.525429 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | -0.068726 |
|
||
| 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | -0.068726 |
|
||
| 5 1 1 1 | 28 3 2 2 | 56 30 | 4203 | 0.052029 |
|
||
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.062735 |
|
||
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | 0.059268 |
|
||
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | 0.059268 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9521
|
||
|
||
Printed all single excitations greater than 0.193579
|
||
|
||
Printed all double excitations greater than 0.050271
|
||
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= 0.828808
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.670683 18.250212
|
||
2 0.748243 20.360723
|
||
3 0.828807 22.552996
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -198.501463519094216
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2502 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0940 %
|
||
|
||
Double Excitation Contribution : 4.9060 %
|
||
|
||
||T1||/||T2|| : 4.4026
|
||
|
||
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 | | 0.364520 |
|
||
| 3 7 | 1 1 | 129 | | 0.364520 |
|
||
| 5 1 | 1 2 | 29 | | 0.793019 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 28 3 2 2 | 56 30 | 4203 | 0.062299 |
|
||
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.081076 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9514
|
||
|
||
Printed all single excitations greater than 0.195032
|
||
|
||
Printed all double excitations greater than 0.044299
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3607 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6807 %
|
||
|
||
Double Excitation Contribution : 5.3193 %
|
||
|
||
||T1||/||T2|| : 4.2189
|
||
|
||
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 | | 0.684388 |
|
||
| 3 7 | 1 1 | 129 | | -0.684388 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | 0.064753 |
|
||
| 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | -0.064753 |
|
||
| 5 1 1 1 | 26 3 1 2 | 26 30 | 4173 | 0.047710 |
|
||
| 5 1 1 1 | 13 3 2 2 | 41 30 | 4188 | -0.047710 |
|
||
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.070628 |
|
||
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | 0.070628 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9796
|
||
|
||
Printed all single excitations greater than 0.194608
|
||
|
||
Printed all double excitations greater than 0.046127
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.5530 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.6839 %
|
||
|
||
Double Excitation Contribution : 6.3161 %
|
||
|
||
||T1||/||T2|| : 3.8513
|
||
|
||
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 | | -0.551005 |
|
||
| 3 7 | 1 1 | 129 | | -0.551005 |
|
||
| 5 1 | 1 2 | 29 | | 0.525444 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | -0.068714 |
|
||
| 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | -0.068714 |
|
||
| 5 1 1 1 | 28 3 2 2 | 56 30 | 4203 | 0.052026 |
|
||
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.062732 |
|
||
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | 0.059251 |
|
||
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | 0.059251 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9521
|
||
|
||
Printed all single excitations greater than 0.193581
|
||
|
||
Printed all double excitations greater than 0.050264
|
||
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= 0.748243
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.670812 18.253726
|
||
2 0.748158 20.358414
|
||
|
||
Converged root to diff. 0.000085 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -198.582112937023936
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2537 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1136 %
|
||
|
||
Double Excitation Contribution : 4.8864 %
|
||
|
||
||T1||/||T2|| : 4.4119
|
||
|
||
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 | | 0.365578 |
|
||
| 3 7 | 1 1 | 129 | | 0.365578 |
|
||
| 5 1 | 1 2 | 29 | | 0.792216 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 28 3 2 2 | 56 30 | 4203 | 0.062144 |
|
||
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.080883 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9515
|
||
|
||
Printed all single excitations greater than 0.195052
|
||
|
||
Printed all double excitations greater than 0.044210
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3584 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7156 %
|
||
|
||
Double Excitation Contribution : 5.2844 %
|
||
|
||
||T1||/||T2|| : 4.2336
|
||
|
||
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 | | 0.684519 |
|
||
| 3 7 | 1 1 | 129 | | -0.684519 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | 0.064532 |
|
||
| 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | -0.064532 |
|
||
| 5 1 1 1 | 26 3 1 2 | 26 30 | 4173 | 0.047603 |
|
||
| 5 1 1 1 | 13 3 2 2 | 41 30 | 4188 | -0.047603 |
|
||
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.070298 |
|
||
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | 0.070298 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9797
|
||
|
||
Printed all single excitations greater than 0.194644
|
||
|
||
Printed all double excitations greater than 0.045976
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.670812
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.670932 18.256987
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.670932
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.670932 18.256983
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -198.659339088619561
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2570 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1307 %
|
||
|
||
Double Excitation Contribution : 4.8693 %
|
||
|
||
||T1||/||T2|| : 4.4200
|
||
|
||
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 | | 0.366551 |
|
||
| 3 7 | 1 1 | 129 | | 0.366551 |
|
||
| 5 1 | 1 2 | 29 | | 0.791465 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 28 3 2 2 | 56 30 | 4203 | 0.062002 |
|
||
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.080705 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9516
|
||
|
||
Printed all single excitations greater than 0.195070
|
||
|
||
Printed all double excitations greater than 0.044133
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.733222
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4888243974 13.3015884896
|
||
2 0.7109295234 19.3453764076
|
||
3 0.7321226680 19.9220712073
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.841446500315357
|
||
@@ 5 2 -198.619341374337864
|
||
@@ 5 3 -198.598148229760199
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3016 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2514 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1552 % / 0.5934 %
|
||
|
||
||T1||/||T2|| : 11.5141
|
||
|
||
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 | | 0.914354 |
|
||
| 5 1 | 2 2 | 30 | | 0.381194 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.007000 |
|
||
| 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | -0.009532 |
|
||
| 5 1 1 1 | 3 1 2 1 | 31 1 | (-) 31 | -0.009598 |
|
||
| 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.005006 |
|
||
| 5 1 1 1 | 10 1 2 1 | 38 1 | (-) 38 | 0.004615 |
|
||
| 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | -0.006954 |
|
||
| 5 1 1 1 | 27 2 1 1 | 27 2 | (-) 170 | 0.004468 |
|
||
| 5 1 1 1 | 28 2 1 1 | 28 2 | (-) 171 | -0.004227 |
|
||
| 5 1 1 1 | 2 2 2 1 | 30 2 | (-) 173 | -0.005274 |
|
||
| 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 4007 | -0.004074 |
|
||
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | 0.011725 |
|
||
| 5 1 1 1 | 7 2 1 2 | 7 29 | (-) 4011 | 0.005901 |
|
||
| 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 4032 | -0.004897 |
|
||
| 5 1 1 1 | 15 2 2 2 | 43 29 | (-) 4047 | -0.004897 |
|
||
| 5 1 1 1 | 3 3 1 2 | 3 30 | (-) 4150 | -0.004231 |
|
||
| 5 1 1 1 | 4 3 1 2 | 4 30 | (-) 4151 | 0.006867 |
|
||
| 5 1 1 1 | 6 3 1 2 | 6 30 | (-) 4153 | 0.004928 |
|
||
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | -0.007994 |
|
||
| 5 1 1 1 | 28 3 1 2 | 28 30 | (-) 4175 | -0.004181 |
|
||
| 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | -0.007994 |
|
||
| 5 1 1 1 | 15 3 2 2 | 43 30 | (-) 4190 | -0.004181 |
|
||
| 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | 0.014217 |
|
||
| 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.008477 |
|
||
| 5 1 1 1 | 28 4 2 2 | 56 31 | (-) 4346 | -0.004518 |
|
||
| 5 1 1 1 | 23 6 1 2 | 23 33 | (-) 4599 | 0.003924 |
|
||
| 5 1 1 1 | 10 6 2 2 | 38 33 | (-) 4614 | 0.003924 |
|
||
| 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | -0.009141 |
|
||
| 5 1 1 1 | 25 7 2 2 | 53 34 | (-) 4772 | -0.005032 |
|
||
| 5 1 1 1 | 22 9 2 2 | 50 36 | (-) 5055 | 0.004823 |
|
||
| 5 1 1 1 | 20 11 2 2 | 48 38 | (-) 5339 | -0.003591 |
|
||
| 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | -0.006954 |
|
||
| 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.013937 |
|
||
| 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | -0.008891 |
|
||
| 6 1 2 1 | 5 2 1 2 | 61 29 | (+) 4065 | 0.004172 |
|
||
| 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.007789 |
|
||
| 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.009076 |
|
||
| 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | -0.007345 |
|
||
| 7 1 3 1 | 15 2 1 2 | 86 29 | (-) 4090 | -0.003537 |
|
||
| 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | 0.006614 |
|
||
| 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | -0.008612 |
|
||
| 7 1 3 1 | 14 3 1 2 | 85 30 | (-) 4232 | -0.005272 |
|
||
| 7 1 3 1 | 10 6 1 2 | 81 33 | (+) 4657 | -0.003675 |
|
||
| 7 1 3 1 | 10 6 1 2 | 81 33 | (-) 4657 | 0.004226 |
|
||
| 7 1 3 1 | 11 6 1 2 | 82 33 | (-) 4658 | 0.003708 |
|
||
| 1 1 5 1 | 15 2 1 2 | 101 29 | (-) 4105 | -0.003537 |
|
||
| 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | 0.006614 |
|
||
| 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | -0.008612 |
|
||
| 1 1 5 1 | 14 3 1 2 | 100 30 | (-) 4247 | -0.005272 |
|
||
| 1 1 5 1 | 10 6 1 2 | 96 33 | (+) 4672 | -0.003675 |
|
||
| 1 1 5 1 | 10 6 1 2 | 96 33 | (-) 4672 | 0.004226 |
|
||
| 1 1 5 1 | 11 6 1 2 | 97 33 | (-) 4673 | 0.003708 |
|
||
| 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.003893 |
|
||
| 2 1 6 1 | 5 1 1 1 | 118 1 | (-) 118 | -0.003642 |
|
||
| 2 1 6 1 | 8 1 1 2 | 121 28 | (+) 3982 | 0.003749 |
|
||
| 2 1 6 1 | 10 1 1 2 | 123 28 | (+) 3984 | 0.005275 |
|
||
| 2 1 6 1 | 2 2 1 2 | 115 29 | (-) 4119 | -0.003521 |
|
||
| 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.003893 |
|
||
| 3 1 7 1 | 5 1 1 1 | 133 1 | (-) 133 | -0.003642 |
|
||
| 3 1 7 1 | 15 1 1 2 | 143 28 | (-) 4004 | 0.008440 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 8037 | -0.004193 |
|
||
| 5 2 1 2 | 27 5 1 1 | 27 59 | (-) 8321 | -0.003916 |
|
||
| 5 3 1 3 | 14 3 1 1 | 14 72 | (-) 10167 | -0.004193 |
|
||
| 5 3 1 3 | 12 5 1 1 | 12 74 | (-) 10451 | -0.003916 |
|
||
| 3 5 7 5 | 14 2 1 1 | 142 86 | (-) 12297 | -0.007530 |
|
||
| 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | -0.003838 |
|
||
| 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | -0.004094 |
|
||
| 6 6 2 6 | 6 2 1 1 | 62 114 | (+) 16221 | 0.003775 |
|
||
| 1 6 5 6 | 23 7 1 1 | 109 119 | (-) 16983 | -0.003511 |
|
||
| 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | -0.008361 |
|
||
| 2 6 6 6 | 3 1 1 1 | 116 113 | (-) 16132 | -0.003553 |
|
||
| 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | 0.012470 |
|
||
| 2 6 6 6 | 2 2 1 1 | 115 114 | (-) 16274 | 0.005217 |
|
||
| 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | -0.003838 |
|
||
| 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | -0.004094 |
|
||
| 5 7 1 7 | 19 2 2 1 | 47 129 | (+) 18351 | 0.003775 |
|
||
| 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | -0.008361 |
|
||
| 1 7 5 7 | 15 1 1 1 | 101 128 | (-) 18262 | -0.003553 |
|
||
| 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | 0.012470 |
|
||
| 1 7 5 7 | 14 2 1 1 | 100 129 | (-) 18404 | 0.005217 |
|
||
| 1 7 5 7 | 8 7 1 1 | 94 134 | (-) 19113 | -0.003511 |
|
||
| 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.008071 |
|
||
| 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | -0.003938 |
|
||
| 1 2 6 1 | 1 1 1 2 | 82 16 | (-) 22128 | -0.005142 |
|
||
| 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | -0.003753 |
|
||
| 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | 0.009019 |
|
||
| 6 1 1 2 | 3 1 2 1 | 18 31 | (-) 23804 | 0.003780 |
|
||
| 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | -0.005473 |
|
||
| 6 1 1 2 | 1 2 2 1 | 16 32 | (-) 23918 | 0.004958 |
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.007207 |
|
||
| 1 1 6 2 | 1 1 1 1 | 82 31 | (-) 23868 | -0.006567 |
|
||
| 2 6 5 5 | 15 2 1 1 | 81 67 | (+) 28043 | 0.005476 |
|
||
| 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | -0.007814 |
|
||
| 2 6 5 5 | 15 3 1 1 | 81 68 | (-) 28159 | 0.004343 |
|
||
| 2 5 5 6 | 15 2 1 1 | 81 82 | (-) 29783 | -0.004432 |
|
||
| 2 5 5 6 | 15 4 1 1 | 81 84 | (-) 30015 | -0.003753 |
|
||
| 2 8 5 7 | 15 1 1 1 | 81 109 | (-) 32915 | 0.003753 |
|
||
| 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.008071 |
|
||
| 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | -0.003938 |
|
||
| 1 3 7 1 | 1 1 1 2 | 90 16 | (-) 35592 | -0.005142 |
|
||
| 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | -0.003753 |
|
||
| 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | 0.009019 |
|
||
| 7 1 1 3 | 3 1 2 1 | 18 39 | (-) 38188 | 0.003780 |
|
||
| 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | -0.005473 |
|
||
| 7 1 1 3 | 1 2 2 1 | 16 40 | (-) 38302 | 0.004958 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.007207 |
|
||
| 1 1 7 3 | 1 1 1 1 | 90 39 | (-) 38260 | -0.006567 |
|
||
| 4 7 6 5 | 8 2 1 1 | 89 67 | (+) 41507 | 0.005476 |
|
||
| 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | -0.007814 |
|
||
| 4 7 6 5 | 8 3 1 1 | 89 68 | (-) 41623 | 0.004343 |
|
||
| 4 8 6 6 | 8 2 1 1 | 89 82 | (-) 43247 | 0.003753 |
|
||
| 4 5 6 7 | 8 2 1 1 | 89 90 | (-) 44175 | -0.004432 |
|
||
| 4 5 6 7 | 8 4 1 1 | 89 92 | (-) 44407 | 0.003753 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9928
|
||
|
||
|
||
Printed all single excitations greater than 0.199250
|
||
|
||
|
||
Printed all double excitations greater than 0.003461
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3454 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7768 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5567 % / 1.6665 %
|
||
|
||
||T1||/||T2|| : 6.6317
|
||
|
||
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 | | 0.684417 |
|
||
| 3 7 | 1 1 | 129 | | 0.684417 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 4031 | 0.032660 |
|
||
| 5 1 1 1 | 14 2 2 2 | 42 29 | (-) 4046 | 0.032660 |
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | 0.051690 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | 0.051690 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9718
|
||
|
||
|
||
Printed all single excitations greater than 0.197764
|
||
|
||
|
||
Printed all double excitations greater than 0.029821
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.9221 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2422 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4903 % / 3.2676 %
|
||
|
||
||T1||/||T2|| : 5.0607
|
||
|
||
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 | | -0.688052 |
|
||
| 3 7 | 1 1 | 129 | | 0.688052 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.089536 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | 0.089536 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9813
|
||
|
||
|
||
Printed all single excitations greater than 0.196206
|
||
|
||
|
||
Printed all double excitations greater than 0.038770
|
||
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= 0.732123
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.488825 13.301615
|
||
2 0.710926 19.345274
|
||
3 0.732119 19.921971
|
||
|
||
Converged root to diff. 0.000004 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -198.598151901382664
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3016 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2514 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1552 % / 0.5934 %
|
||
|
||
||T1||/||T2|| : 11.5141
|
||
|
||
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 | | 0.914354 |
|
||
| 5 1 | 2 2 | 30 | | 0.381194 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.007000 |
|
||
| 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | -0.009532 |
|
||
| 5 1 1 1 | 3 1 2 1 | 31 1 | (-) 31 | -0.009598 |
|
||
| 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.005006 |
|
||
| 5 1 1 1 | 10 1 2 1 | 38 1 | (-) 38 | 0.004615 |
|
||
| 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | -0.006954 |
|
||
| 5 1 1 1 | 27 2 1 1 | 27 2 | (-) 170 | 0.004468 |
|
||
| 5 1 1 1 | 28 2 1 1 | 28 2 | (-) 171 | -0.004227 |
|
||
| 5 1 1 1 | 2 2 2 1 | 30 2 | (-) 173 | -0.005274 |
|
||
| 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 4007 | -0.004074 |
|
||
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | 0.011725 |
|
||
| 5 1 1 1 | 7 2 1 2 | 7 29 | (-) 4011 | 0.005901 |
|
||
| 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 4032 | -0.004897 |
|
||
| 5 1 1 1 | 15 2 2 2 | 43 29 | (-) 4047 | -0.004897 |
|
||
| 5 1 1 1 | 3 3 1 2 | 3 30 | (-) 4150 | -0.004231 |
|
||
| 5 1 1 1 | 4 3 1 2 | 4 30 | (-) 4151 | 0.006867 |
|
||
| 5 1 1 1 | 6 3 1 2 | 6 30 | (-) 4153 | 0.004928 |
|
||
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | -0.007994 |
|
||
| 5 1 1 1 | 28 3 1 2 | 28 30 | (-) 4175 | -0.004181 |
|
||
| 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | -0.007994 |
|
||
| 5 1 1 1 | 15 3 2 2 | 43 30 | (-) 4190 | -0.004181 |
|
||
| 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | 0.014217 |
|
||
| 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.008477 |
|
||
| 5 1 1 1 | 28 4 2 2 | 56 31 | (-) 4346 | -0.004518 |
|
||
| 5 1 1 1 | 23 6 1 2 | 23 33 | (-) 4599 | 0.003924 |
|
||
| 5 1 1 1 | 10 6 2 2 | 38 33 | (-) 4614 | 0.003924 |
|
||
| 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | -0.009141 |
|
||
| 5 1 1 1 | 25 7 2 2 | 53 34 | (-) 4772 | -0.005032 |
|
||
| 5 1 1 1 | 22 9 2 2 | 50 36 | (-) 5055 | 0.004823 |
|
||
| 5 1 1 1 | 20 11 2 2 | 48 38 | (-) 5339 | -0.003591 |
|
||
| 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | -0.006954 |
|
||
| 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.013937 |
|
||
| 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | -0.008891 |
|
||
| 6 1 2 1 | 5 2 1 2 | 61 29 | (+) 4065 | 0.004172 |
|
||
| 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.007789 |
|
||
| 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.009076 |
|
||
| 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | -0.007345 |
|
||
| 7 1 3 1 | 15 2 1 2 | 86 29 | (-) 4090 | -0.003537 |
|
||
| 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | 0.006614 |
|
||
| 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | -0.008612 |
|
||
| 7 1 3 1 | 14 3 1 2 | 85 30 | (-) 4232 | -0.005272 |
|
||
| 7 1 3 1 | 10 6 1 2 | 81 33 | (+) 4657 | -0.003675 |
|
||
| 7 1 3 1 | 10 6 1 2 | 81 33 | (-) 4657 | 0.004226 |
|
||
| 7 1 3 1 | 11 6 1 2 | 82 33 | (-) 4658 | 0.003708 |
|
||
| 1 1 5 1 | 15 2 1 2 | 101 29 | (-) 4105 | -0.003537 |
|
||
| 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | 0.006614 |
|
||
| 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | -0.008612 |
|
||
| 1 1 5 1 | 14 3 1 2 | 100 30 | (-) 4247 | -0.005272 |
|
||
| 1 1 5 1 | 10 6 1 2 | 96 33 | (+) 4672 | -0.003675 |
|
||
| 1 1 5 1 | 10 6 1 2 | 96 33 | (-) 4672 | 0.004226 |
|
||
| 1 1 5 1 | 11 6 1 2 | 97 33 | (-) 4673 | 0.003708 |
|
||
| 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.003893 |
|
||
| 2 1 6 1 | 5 1 1 1 | 118 1 | (-) 118 | -0.003642 |
|
||
| 2 1 6 1 | 8 1 1 2 | 121 28 | (+) 3982 | 0.003749 |
|
||
| 2 1 6 1 | 10 1 1 2 | 123 28 | (+) 3984 | 0.005275 |
|
||
| 2 1 6 1 | 2 2 1 2 | 115 29 | (-) 4119 | -0.003521 |
|
||
| 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.003893 |
|
||
| 3 1 7 1 | 5 1 1 1 | 133 1 | (-) 133 | -0.003642 |
|
||
| 3 1 7 1 | 15 1 1 2 | 143 28 | (-) 4004 | 0.008440 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 8037 | -0.004193 |
|
||
| 5 2 1 2 | 27 5 1 1 | 27 59 | (-) 8321 | -0.003916 |
|
||
| 5 3 1 3 | 14 3 1 1 | 14 72 | (-) 10167 | -0.004193 |
|
||
| 5 3 1 3 | 12 5 1 1 | 12 74 | (-) 10451 | -0.003916 |
|
||
| 3 5 7 5 | 14 2 1 1 | 142 86 | (-) 12297 | -0.007530 |
|
||
| 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | -0.003838 |
|
||
| 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | -0.004094 |
|
||
| 6 6 2 6 | 6 2 1 1 | 62 114 | (+) 16221 | 0.003775 |
|
||
| 1 6 5 6 | 23 7 1 1 | 109 119 | (-) 16983 | -0.003511 |
|
||
| 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | -0.008361 |
|
||
| 2 6 6 6 | 3 1 1 1 | 116 113 | (-) 16132 | -0.003553 |
|
||
| 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | 0.012470 |
|
||
| 2 6 6 6 | 2 2 1 1 | 115 114 | (-) 16274 | 0.005217 |
|
||
| 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | -0.003838 |
|
||
| 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | -0.004094 |
|
||
| 5 7 1 7 | 19 2 2 1 | 47 129 | (+) 18351 | 0.003775 |
|
||
| 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | -0.008361 |
|
||
| 1 7 5 7 | 15 1 1 1 | 101 128 | (-) 18262 | -0.003553 |
|
||
| 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | 0.012470 |
|
||
| 1 7 5 7 | 14 2 1 1 | 100 129 | (-) 18404 | 0.005217 |
|
||
| 1 7 5 7 | 8 7 1 1 | 94 134 | (-) 19113 | -0.003511 |
|
||
| 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.008071 |
|
||
| 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | -0.003938 |
|
||
| 1 2 6 1 | 1 1 1 2 | 82 16 | (-) 22128 | -0.005142 |
|
||
| 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | -0.003753 |
|
||
| 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | 0.009019 |
|
||
| 6 1 1 2 | 3 1 2 1 | 18 31 | (-) 23804 | 0.003780 |
|
||
| 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | -0.005473 |
|
||
| 6 1 1 2 | 1 2 2 1 | 16 32 | (-) 23918 | 0.004958 |
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.007207 |
|
||
| 1 1 6 2 | 1 1 1 1 | 82 31 | (-) 23868 | -0.006567 |
|
||
| 2 6 5 5 | 15 2 1 1 | 81 67 | (+) 28043 | 0.005476 |
|
||
| 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | -0.007814 |
|
||
| 2 6 5 5 | 15 3 1 1 | 81 68 | (-) 28159 | 0.004343 |
|
||
| 2 5 5 6 | 15 2 1 1 | 81 82 | (-) 29783 | -0.004432 |
|
||
| 2 5 5 6 | 15 4 1 1 | 81 84 | (-) 30015 | -0.003753 |
|
||
| 2 8 5 7 | 15 1 1 1 | 81 109 | (-) 32915 | 0.003753 |
|
||
| 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.008071 |
|
||
| 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | -0.003938 |
|
||
| 1 3 7 1 | 1 1 1 2 | 90 16 | (-) 35592 | -0.005142 |
|
||
| 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | -0.003753 |
|
||
| 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | 0.009019 |
|
||
| 7 1 1 3 | 3 1 2 1 | 18 39 | (-) 38188 | 0.003780 |
|
||
| 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | -0.005473 |
|
||
| 7 1 1 3 | 1 2 2 1 | 16 40 | (-) 38302 | 0.004958 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.007207 |
|
||
| 1 1 7 3 | 1 1 1 1 | 90 39 | (-) 38260 | -0.006567 |
|
||
| 4 7 6 5 | 8 2 1 1 | 89 67 | (+) 41507 | 0.005476 |
|
||
| 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | -0.007814 |
|
||
| 4 7 6 5 | 8 3 1 1 | 89 68 | (-) 41623 | 0.004343 |
|
||
| 4 8 6 6 | 8 2 1 1 | 89 82 | (-) 43247 | 0.003753 |
|
||
| 4 5 6 7 | 8 2 1 1 | 89 90 | (-) 44175 | -0.004432 |
|
||
| 4 5 6 7 | 8 4 1 1 | 89 92 | (-) 44407 | 0.003753 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9928
|
||
|
||
|
||
Printed all single excitations greater than 0.199250
|
||
|
||
|
||
Printed all double excitations greater than 0.003461
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3453 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7768 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5567 % / 1.6665 %
|
||
|
||
||T1||/||T2|| : 6.6317
|
||
|
||
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 | | 0.684417 |
|
||
| 3 7 | 1 1 | 129 | | 0.684417 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 4031 | 0.032660 |
|
||
| 5 1 1 1 | 14 2 2 2 | 42 29 | (-) 4046 | 0.032660 |
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | 0.051690 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | 0.051690 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9718
|
||
|
||
|
||
Printed all single excitations greater than 0.197764
|
||
|
||
|
||
Printed all double excitations greater than 0.029821
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.9220 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2422 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4903 % / 3.2676 %
|
||
|
||
||T1||/||T2|| : 5.0607
|
||
|
||
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 | | -0.688052 |
|
||
| 3 7 | 1 1 | 129 | | 0.688052 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.089536 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | 0.089536 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9813
|
||
|
||
|
||
Printed all single excitations greater than 0.196206
|
||
|
||
|
||
Printed all double excitations greater than 0.038770
|
||
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= 0.710926
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.488844 13.302120
|
||
2 0.710907 19.344774
|
||
|
||
Converged root to diff. 0.000018 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -198.619363530488187
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3021 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2514 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1552 % / 0.5934 %
|
||
|
||
||T1||/||T2|| : 11.5141
|
||
|
||
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 | | 0.914352 |
|
||
| 5 1 | 2 2 | 30 | | 0.381196 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.007000 |
|
||
| 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | -0.009532 |
|
||
| 5 1 1 1 | 3 1 2 1 | 31 1 | (-) 31 | -0.009598 |
|
||
| 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.005006 |
|
||
| 5 1 1 1 | 10 1 2 1 | 38 1 | (-) 38 | 0.004615 |
|
||
| 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | -0.006954 |
|
||
| 5 1 1 1 | 27 2 1 1 | 27 2 | (-) 170 | 0.004468 |
|
||
| 5 1 1 1 | 28 2 1 1 | 28 2 | (-) 171 | -0.004227 |
|
||
| 5 1 1 1 | 2 2 2 1 | 30 2 | (-) 173 | -0.005274 |
|
||
| 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 4007 | -0.004074 |
|
||
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | 0.011725 |
|
||
| 5 1 1 1 | 7 2 1 2 | 7 29 | (-) 4011 | 0.005901 |
|
||
| 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 4032 | -0.004897 |
|
||
| 5 1 1 1 | 15 2 2 2 | 43 29 | (-) 4047 | -0.004897 |
|
||
| 5 1 1 1 | 3 3 1 2 | 3 30 | (-) 4150 | -0.004231 |
|
||
| 5 1 1 1 | 4 3 1 2 | 4 30 | (-) 4151 | 0.006867 |
|
||
| 5 1 1 1 | 6 3 1 2 | 6 30 | (-) 4153 | 0.004928 |
|
||
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | -0.007994 |
|
||
| 5 1 1 1 | 28 3 1 2 | 28 30 | (-) 4175 | -0.004181 |
|
||
| 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | -0.007994 |
|
||
| 5 1 1 1 | 15 3 2 2 | 43 30 | (-) 4190 | -0.004181 |
|
||
| 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | 0.014217 |
|
||
| 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.008477 |
|
||
| 5 1 1 1 | 28 4 2 2 | 56 31 | (-) 4346 | -0.004518 |
|
||
| 5 1 1 1 | 23 6 1 2 | 23 33 | (-) 4599 | 0.003924 |
|
||
| 5 1 1 1 | 10 6 2 2 | 38 33 | (-) 4614 | 0.003924 |
|
||
| 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | -0.009141 |
|
||
| 5 1 1 1 | 25 7 2 2 | 53 34 | (-) 4772 | -0.005032 |
|
||
| 5 1 1 1 | 22 9 2 2 | 50 36 | (-) 5055 | 0.004823 |
|
||
| 5 1 1 1 | 20 11 2 2 | 48 38 | (-) 5339 | -0.003591 |
|
||
| 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | -0.006954 |
|
||
| 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.013937 |
|
||
| 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | -0.008891 |
|
||
| 6 1 2 1 | 5 2 1 2 | 61 29 | (+) 4065 | 0.004172 |
|
||
| 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.007789 |
|
||
| 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.009075 |
|
||
| 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | -0.007345 |
|
||
| 7 1 3 1 | 15 2 1 2 | 86 29 | (-) 4090 | -0.003537 |
|
||
| 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | 0.006614 |
|
||
| 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | -0.008612 |
|
||
| 7 1 3 1 | 14 3 1 2 | 85 30 | (-) 4232 | -0.005272 |
|
||
| 7 1 3 1 | 10 6 1 2 | 81 33 | (+) 4657 | -0.003675 |
|
||
| 7 1 3 1 | 10 6 1 2 | 81 33 | (-) 4657 | 0.004226 |
|
||
| 7 1 3 1 | 11 6 1 2 | 82 33 | (-) 4658 | 0.003708 |
|
||
| 1 1 5 1 | 15 2 1 2 | 101 29 | (-) 4105 | -0.003537 |
|
||
| 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | 0.006614 |
|
||
| 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | -0.008612 |
|
||
| 1 1 5 1 | 14 3 1 2 | 100 30 | (-) 4247 | -0.005272 |
|
||
| 1 1 5 1 | 10 6 1 2 | 96 33 | (+) 4672 | -0.003675 |
|
||
| 1 1 5 1 | 10 6 1 2 | 96 33 | (-) 4672 | 0.004226 |
|
||
| 1 1 5 1 | 11 6 1 2 | 97 33 | (-) 4673 | 0.003708 |
|
||
| 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.003893 |
|
||
| 2 1 6 1 | 5 1 1 1 | 118 1 | (-) 118 | -0.003642 |
|
||
| 2 1 6 1 | 8 1 1 2 | 121 28 | (+) 3982 | 0.003749 |
|
||
| 2 1 6 1 | 10 1 1 2 | 123 28 | (+) 3984 | 0.005275 |
|
||
| 2 1 6 1 | 2 2 1 2 | 115 29 | (-) 4119 | -0.003521 |
|
||
| 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.003893 |
|
||
| 3 1 7 1 | 5 1 1 1 | 133 1 | (-) 133 | -0.003642 |
|
||
| 3 1 7 1 | 15 1 1 2 | 143 28 | (-) 4004 | 0.008440 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 8037 | -0.004193 |
|
||
| 5 2 1 2 | 27 5 1 1 | 27 59 | (-) 8321 | -0.003916 |
|
||
| 5 3 1 3 | 14 3 1 1 | 14 72 | (-) 10167 | -0.004193 |
|
||
| 5 3 1 3 | 12 5 1 1 | 12 74 | (-) 10451 | -0.003916 |
|
||
| 3 5 7 5 | 14 2 1 1 | 142 86 | (-) 12297 | -0.007530 |
|
||
| 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | -0.003839 |
|
||
| 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | -0.004094 |
|
||
| 6 6 2 6 | 6 2 1 1 | 62 114 | (+) 16221 | 0.003775 |
|
||
| 1 6 5 6 | 23 7 1 1 | 109 119 | (-) 16983 | -0.003511 |
|
||
| 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | -0.008361 |
|
||
| 2 6 6 6 | 3 1 1 1 | 116 113 | (-) 16132 | -0.003553 |
|
||
| 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | 0.012470 |
|
||
| 2 6 6 6 | 2 2 1 1 | 115 114 | (-) 16274 | 0.005217 |
|
||
| 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | -0.003839 |
|
||
| 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | -0.004094 |
|
||
| 5 7 1 7 | 19 2 2 1 | 47 129 | (+) 18351 | 0.003775 |
|
||
| 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | -0.008361 |
|
||
| 1 7 5 7 | 15 1 1 1 | 101 128 | (-) 18262 | -0.003553 |
|
||
| 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | 0.012470 |
|
||
| 1 7 5 7 | 14 2 1 1 | 100 129 | (-) 18404 | 0.005217 |
|
||
| 1 7 5 7 | 8 7 1 1 | 94 134 | (-) 19113 | -0.003511 |
|
||
| 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.008071 |
|
||
| 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | -0.003938 |
|
||
| 1 2 6 1 | 1 1 1 2 | 82 16 | (-) 22128 | -0.005142 |
|
||
| 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | -0.003753 |
|
||
| 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | 0.009019 |
|
||
| 6 1 1 2 | 3 1 2 1 | 18 31 | (-) 23804 | 0.003780 |
|
||
| 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | -0.005472 |
|
||
| 6 1 1 2 | 1 2 2 1 | 16 32 | (-) 23918 | 0.004958 |
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.007209 |
|
||
| 1 1 6 2 | 1 1 1 1 | 82 31 | (-) 23868 | -0.006567 |
|
||
| 2 6 5 5 | 15 2 1 1 | 81 67 | (+) 28043 | 0.005476 |
|
||
| 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | -0.007814 |
|
||
| 2 6 5 5 | 15 3 1 1 | 81 68 | (-) 28159 | 0.004343 |
|
||
| 2 5 5 6 | 15 2 1 1 | 81 82 | (-) 29783 | -0.004432 |
|
||
| 2 5 5 6 | 15 4 1 1 | 81 84 | (-) 30015 | -0.003753 |
|
||
| 2 8 5 7 | 15 1 1 1 | 81 109 | (-) 32915 | 0.003753 |
|
||
| 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.008071 |
|
||
| 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | -0.003938 |
|
||
| 1 3 7 1 | 1 1 1 2 | 90 16 | (-) 35592 | -0.005142 |
|
||
| 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | -0.003753 |
|
||
| 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | 0.009019 |
|
||
| 7 1 1 3 | 3 1 2 1 | 18 39 | (-) 38188 | 0.003780 |
|
||
| 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | -0.005472 |
|
||
| 7 1 1 3 | 1 2 2 1 | 16 40 | (-) 38302 | 0.004958 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.007209 |
|
||
| 1 1 7 3 | 1 1 1 1 | 90 39 | (-) 38260 | -0.006567 |
|
||
| 4 7 6 5 | 8 2 1 1 | 89 67 | (+) 41507 | 0.005476 |
|
||
| 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | -0.007814 |
|
||
| 4 7 6 5 | 8 3 1 1 | 89 68 | (-) 41623 | 0.004343 |
|
||
| 4 8 6 6 | 8 2 1 1 | 89 82 | (-) 43247 | 0.003753 |
|
||
| 4 5 6 7 | 8 2 1 1 | 89 90 | (-) 44175 | -0.004432 |
|
||
| 4 5 6 7 | 8 4 1 1 | 89 92 | (-) 44407 | 0.003753 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9928
|
||
|
||
|
||
Printed all single excitations greater than 0.199250
|
||
|
||
|
||
Printed all double excitations greater than 0.003461
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3448 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7796 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5558 % / 1.6646 %
|
||
|
||
||T1||/||T2|| : 6.6360
|
||
|
||
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 | | 0.684432 |
|
||
| 3 7 | 1 1 | 129 | | 0.684432 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 4031 | 0.032637 |
|
||
| 5 1 1 1 | 14 2 2 2 | 42 29 | (-) 4046 | 0.032637 |
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | 0.051665 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | 0.051665 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9718
|
||
|
||
|
||
Printed all single excitations greater than 0.197767
|
||
|
||
|
||
Printed all double excitations greater than 0.029802
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.488844
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.489156 13.310600
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.489156
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.489155 13.310594
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -198.841115562307266
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3106 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2558 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1545 % / 0.5897 %
|
||
|
||
||T1||/||T2|| : 11.5486
|
||
|
||
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 | | 0.914418 |
|
||
| 5 1 | 2 2 | 30 | | 0.381061 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.006974 |
|
||
| 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | -0.009495 |
|
||
| 5 1 1 1 | 3 1 2 1 | 31 1 | (-) 31 | -0.009582 |
|
||
| 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.004998 |
|
||
| 5 1 1 1 | 10 1 2 1 | 38 1 | (-) 38 | 0.004611 |
|
||
| 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | -0.006935 |
|
||
| 5 1 1 1 | 27 2 1 1 | 27 2 | (-) 170 | 0.004454 |
|
||
| 5 1 1 1 | 28 2 1 1 | 28 2 | (-) 171 | -0.004216 |
|
||
| 5 1 1 1 | 2 2 2 1 | 30 2 | (-) 173 | -0.005268 |
|
||
| 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 4007 | -0.004067 |
|
||
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | 0.011705 |
|
||
| 5 1 1 1 | 7 2 1 2 | 7 29 | (-) 4011 | 0.005892 |
|
||
| 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 4032 | -0.004885 |
|
||
| 5 1 1 1 | 15 2 2 2 | 43 29 | (-) 4047 | -0.004885 |
|
||
| 5 1 1 1 | 3 3 1 2 | 3 30 | (-) 4150 | -0.004228 |
|
||
| 5 1 1 1 | 4 3 1 2 | 4 30 | (-) 4151 | 0.006858 |
|
||
| 5 1 1 1 | 6 3 1 2 | 6 30 | (-) 4153 | 0.004924 |
|
||
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | -0.007939 |
|
||
| 5 1 1 1 | 28 3 1 2 | 28 30 | (-) 4175 | -0.004177 |
|
||
| 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | -0.007939 |
|
||
| 5 1 1 1 | 15 3 2 2 | 43 30 | (-) 4190 | -0.004177 |
|
||
| 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | 0.014171 |
|
||
| 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.008453 |
|
||
| 5 1 1 1 | 28 4 2 2 | 56 31 | (-) 4346 | -0.004510 |
|
||
| 5 1 1 1 | 23 6 1 2 | 23 33 | (-) 4599 | 0.003915 |
|
||
| 5 1 1 1 | 10 6 2 2 | 38 33 | (-) 4614 | 0.003915 |
|
||
| 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | -0.009130 |
|
||
| 5 1 1 1 | 25 7 2 2 | 53 34 | (-) 4772 | -0.005027 |
|
||
| 5 1 1 1 | 22 9 2 2 | 50 36 | (-) 5055 | 0.004821 |
|
||
| 5 1 1 1 | 20 11 2 2 | 48 38 | (-) 5339 | -0.003589 |
|
||
| 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | -0.006935 |
|
||
| 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.013852 |
|
||
| 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | -0.008859 |
|
||
| 6 1 2 1 | 5 2 1 2 | 61 29 | (+) 4065 | 0.004168 |
|
||
| 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.007759 |
|
||
| 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.009052 |
|
||
| 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | -0.007332 |
|
||
| 7 1 3 1 | 15 2 1 2 | 86 29 | (-) 4090 | -0.003530 |
|
||
| 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | 0.006559 |
|
||
| 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | -0.008547 |
|
||
| 7 1 3 1 | 14 3 1 2 | 85 30 | (-) 4232 | -0.005263 |
|
||
| 7 1 3 1 | 10 6 1 2 | 81 33 | (+) 4657 | -0.003664 |
|
||
| 7 1 3 1 | 10 6 1 2 | 81 33 | (-) 4657 | 0.004215 |
|
||
| 7 1 3 1 | 11 6 1 2 | 82 33 | (-) 4658 | 0.003705 |
|
||
| 1 1 5 1 | 15 2 1 2 | 101 29 | (-) 4105 | -0.003530 |
|
||
| 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | 0.006559 |
|
||
| 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | -0.008547 |
|
||
| 1 1 5 1 | 14 3 1 2 | 100 30 | (-) 4247 | -0.005263 |
|
||
| 1 1 5 1 | 10 6 1 2 | 96 33 | (+) 4672 | -0.003664 |
|
||
| 1 1 5 1 | 10 6 1 2 | 96 33 | (-) 4672 | 0.004215 |
|
||
| 1 1 5 1 | 11 6 1 2 | 97 33 | (-) 4673 | 0.003705 |
|
||
| 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.003886 |
|
||
| 2 1 6 1 | 5 1 1 1 | 118 1 | (-) 118 | -0.003642 |
|
||
| 2 1 6 1 | 8 1 1 2 | 121 28 | (+) 3982 | 0.003750 |
|
||
| 2 1 6 1 | 10 1 1 2 | 123 28 | (+) 3984 | 0.005275 |
|
||
| 2 1 6 1 | 2 2 1 2 | 115 29 | (-) 4119 | -0.003512 |
|
||
| 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.003886 |
|
||
| 3 1 7 1 | 5 1 1 1 | 133 1 | (-) 133 | -0.003642 |
|
||
| 3 1 7 1 | 15 1 1 2 | 143 28 | (-) 4004 | 0.008402 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 8037 | -0.004186 |
|
||
| 5 2 1 2 | 27 5 1 1 | 27 59 | (-) 8321 | -0.003917 |
|
||
| 5 3 1 3 | 14 3 1 1 | 14 72 | (-) 10167 | -0.004186 |
|
||
| 5 3 1 3 | 12 5 1 1 | 12 74 | (-) 10451 | -0.003917 |
|
||
| 3 5 7 5 | 14 2 1 1 | 142 86 | (-) 12297 | -0.007522 |
|
||
| 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | -0.003817 |
|
||
| 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | -0.004096 |
|
||
| 6 6 2 6 | 6 2 1 1 | 62 114 | (+) 16221 | 0.003771 |
|
||
| 1 6 5 6 | 23 7 1 1 | 109 119 | (-) 16983 | -0.003510 |
|
||
| 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | -0.008322 |
|
||
| 2 6 6 6 | 3 1 1 1 | 116 113 | (-) 16132 | -0.003544 |
|
||
| 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | 0.012432 |
|
||
| 2 6 6 6 | 2 2 1 1 | 115 114 | (-) 16274 | 0.005204 |
|
||
| 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | -0.003817 |
|
||
| 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | -0.004096 |
|
||
| 5 7 1 7 | 19 2 2 1 | 47 129 | (+) 18351 | 0.003771 |
|
||
| 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | -0.008322 |
|
||
| 1 7 5 7 | 15 1 1 1 | 101 128 | (-) 18262 | -0.003544 |
|
||
| 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | 0.012432 |
|
||
| 1 7 5 7 | 14 2 1 1 | 100 129 | (-) 18404 | 0.005204 |
|
||
| 1 7 5 7 | 8 7 1 1 | 94 134 | (-) 19113 | -0.003510 |
|
||
| 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.008004 |
|
||
| 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | -0.003934 |
|
||
| 1 2 6 1 | 1 1 1 2 | 82 16 | (-) 22128 | -0.005109 |
|
||
| 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | -0.003741 |
|
||
| 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | 0.008950 |
|
||
| 6 1 1 2 | 3 1 2 1 | 18 31 | (-) 23804 | 0.003771 |
|
||
| 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | -0.005425 |
|
||
| 6 1 1 2 | 1 2 2 1 | 16 32 | (-) 23918 | 0.004930 |
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.007109 |
|
||
| 1 1 6 2 | 1 1 1 1 | 82 31 | (-) 23868 | -0.006491 |
|
||
| 2 6 5 5 | 15 2 1 1 | 81 67 | (+) 28043 | 0.005441 |
|
||
| 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | -0.007791 |
|
||
| 2 6 5 5 | 15 3 1 1 | 81 68 | (-) 28159 | 0.004333 |
|
||
| 2 5 5 6 | 15 2 1 1 | 81 82 | (-) 29783 | -0.004374 |
|
||
| 2 5 5 6 | 15 4 1 1 | 81 84 | (-) 30015 | -0.003718 |
|
||
| 2 8 5 7 | 15 1 1 1 | 81 109 | (-) 32915 | 0.003718 |
|
||
| 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.008004 |
|
||
| 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | -0.003934 |
|
||
| 1 3 7 1 | 1 1 1 2 | 90 16 | (-) 35592 | -0.005109 |
|
||
| 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | -0.003741 |
|
||
| 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | 0.008950 |
|
||
| 7 1 1 3 | 3 1 2 1 | 18 39 | (-) 38188 | 0.003771 |
|
||
| 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | -0.005425 |
|
||
| 7 1 1 3 | 1 2 2 1 | 16 40 | (-) 38302 | 0.004930 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.007109 |
|
||
| 1 1 7 3 | 1 1 1 1 | 90 39 | (-) 38260 | -0.006491 |
|
||
| 4 7 6 5 | 8 2 1 1 | 89 67 | (+) 41507 | 0.005441 |
|
||
| 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | -0.007791 |
|
||
| 4 7 6 5 | 8 3 1 1 | 89 68 | (-) 41623 | 0.004333 |
|
||
| 4 8 6 6 | 8 2 1 1 | 89 82 | (-) 43247 | 0.003718 |
|
||
| 4 5 6 7 | 8 2 1 1 | 89 90 | (-) 44175 | -0.004374 |
|
||
| 4 5 6 7 | 8 4 1 1 | 89 92 | (-) 44407 | 0.003718 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9928
|
||
|
||
|
||
Printed all single excitations greater than 0.199254
|
||
|
||
|
||
Printed all double excitations greater than 0.003451
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.825953
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5160323066 14.0419533594
|
||
2 0.6435591633 17.5121356549
|
||
3 0.8261048357 22.4794560814
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.814238591150598
|
||
@@ 6 2 -198.686711734422857
|
||
@@ 6 3 -198.504166062062666
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0420 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.5454 %
|
||
|
||
Double Excitation Contribution : 11.4546 %
|
||
|
||
||T1||/||T2|| : 2.7803
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 31 | | 0.883213 |
|
||
| 5 2 | 2 1 | 32 | | 0.314657 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.220473 |
|
||
| 5 2 1 1 | 13 9 2 2 | 41 24 | 3330 | 0.092938 |
|
||
| 5 2 1 1 | 13 10 1 2 | 13 25 | 3445 | 0.118114 |
|
||
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | -0.079560 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9781
|
||
|
||
Printed all single excitations greater than 0.188197
|
||
|
||
Printed all double excitations greater than 0.067689
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5121 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3721 %
|
||
|
||
Double Excitation Contribution : 5.6279 %
|
||
|
||
||T1||/||T2|| : 4.0949
|
||
|
||
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 | | 0.957285 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 20 9 1 2 | 106 24 | 3395 | 0.066517 |
|
||
| 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.089385 |
|
||
| 2 5 6 6 | 13 12 1 1 | 126 92 | 13139 | -0.053793 |
|
||
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.065546 |
|
||
| 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | -0.050597 |
|
||
| 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | -0.056593 |
|
||
| 1 5 6 5 | 7 16 1 1 | 88 100 | 28160 | -0.049140 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9717
|
||
|
||
Printed all single excitations greater than 0.194291
|
||
|
||
Printed all double excitations greater than 0.047446
|
||
|
||
|
||
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 : 94.1298 %
|
||
|
||
Double Excitation Contribution : 5.8702 %
|
||
|
||
||T1||/||T2|| : 4.0044
|
||
|
||
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 | | 0.946140 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 13 9 2 2 | 41 24 | 3330 | 0.054779 |
|
||
| 1 2 5 1 | 21 9 1 2 | 107 24 | 3396 | 0.062728 |
|
||
| 3 2 7 1 | 6 8 1 2 | 134 23 | 3280 | 0.080985 |
|
||
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | -0.050491 |
|
||
| 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | -0.062965 |
|
||
| 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | -0.051254 |
|
||
| 1 5 6 5 | 18 17 1 1 | 99 101 | 28287 | -0.055390 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9596
|
||
|
||
Printed all single excitations greater than 0.194041
|
||
|
||
Printed all double excitations greater than 0.048457
|
||
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= 0.826105
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.516032 14.041945
|
||
2 0.643560 17.512145
|
||
3 0.826105 22.479464
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -198.504165766282966
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0419 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.5454 %
|
||
|
||
Double Excitation Contribution : 11.4546 %
|
||
|
||
||T1||/||T2|| : 2.7803
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 31 | | 0.883213 |
|
||
| 5 2 | 2 1 | 32 | | 0.314657 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.220473 |
|
||
| 5 2 1 1 | 13 9 2 2 | 41 24 | 3330 | 0.092938 |
|
||
| 5 2 1 1 | 13 10 1 2 | 13 25 | 3445 | 0.118114 |
|
||
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | -0.079560 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9781
|
||
|
||
Printed all single excitations greater than 0.188197
|
||
|
||
Printed all double excitations greater than 0.067689
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5121 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3721 %
|
||
|
||
Double Excitation Contribution : 5.6279 %
|
||
|
||
||T1||/||T2|| : 4.0949
|
||
|
||
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 | | 0.957285 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 20 9 1 2 | 106 24 | 3395 | 0.066517 |
|
||
| 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.089385 |
|
||
| 2 5 6 6 | 13 12 1 1 | 126 92 | 13139 | -0.053793 |
|
||
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.065546 |
|
||
| 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | -0.050597 |
|
||
| 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | -0.056593 |
|
||
| 1 5 6 5 | 7 16 1 1 | 88 100 | 28160 | -0.049140 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9717
|
||
|
||
Printed all single excitations greater than 0.194291
|
||
|
||
Printed all double excitations greater than 0.047446
|
||
|
||
|
||
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 : 94.1298 %
|
||
|
||
Double Excitation Contribution : 5.8702 %
|
||
|
||
||T1||/||T2|| : 4.0044
|
||
|
||
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 | | 0.946140 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 13 9 2 2 | 41 24 | 3330 | 0.054779 |
|
||
| 1 2 5 1 | 21 9 1 2 | 107 24 | 3396 | 0.062728 |
|
||
| 3 2 7 1 | 6 8 1 2 | 134 23 | 3280 | 0.080985 |
|
||
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | -0.050491 |
|
||
| 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | -0.062965 |
|
||
| 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | -0.051254 |
|
||
| 1 5 6 5 | 18 17 1 1 | 99 101 | 28287 | -0.055390 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9596
|
||
|
||
Printed all single excitations greater than 0.194041
|
||
|
||
Printed all double excitations greater than 0.048457
|
||
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= 0.643560
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.516437 14.052968
|
||
2 0.643352 17.506493
|
||
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= 0.643352
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.516437 14.052978
|
||
2 0.643351 17.506481
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -198.686919532458887
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0530 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.7057 %
|
||
|
||
Double Excitation Contribution : 11.2943 %
|
||
|
||
||T1||/||T2|| : 2.8025
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 31 | | 0.884142 |
|
||
| 5 2 | 2 1 | 32 | | 0.314591 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.218313 |
|
||
| 5 2 1 1 | 13 9 2 2 | 41 24 | 3330 | 0.092194 |
|
||
| 5 2 1 1 | 13 10 1 2 | 13 25 | 3445 | 0.117372 |
|
||
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | -0.078771 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9782
|
||
|
||
Printed all single excitations greater than 0.188367
|
||
|
||
Printed all double excitations greater than 0.067214
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5065 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4505 %
|
||
|
||
Double Excitation Contribution : 5.5495 %
|
||
|
||
||T1||/||T2|| : 4.1255
|
||
|
||
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 | | 0.957663 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 20 9 1 2 | 106 24 | 3395 | 0.066163 |
|
||
| 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.088663 |
|
||
| 2 5 6 6 | 13 12 1 1 | 126 92 | 13139 | -0.053207 |
|
||
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.064831 |
|
||
| 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | -0.049920 |
|
||
| 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | -0.055921 |
|
||
| 1 5 6 5 | 7 16 1 1 | 88 100 | 28160 | -0.048478 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9718
|
||
|
||
Printed all single excitations greater than 0.194371
|
||
|
||
Printed all double excitations greater than 0.047115
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.516437
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.516707 14.060317
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.516707
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.516707 14.060304
|
||
|
||
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 -198.813564208653872
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0603 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.8082 %
|
||
|
||
Double Excitation Contribution : 11.1918 %
|
||
|
||
||T1||/||T2|| : 2.8169
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 31 | | 0.884733 |
|
||
| 5 2 | 2 1 | 32 | | 0.314556 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.216927 |
|
||
| 5 2 1 1 | 13 9 2 2 | 41 24 | 3330 | 0.091714 |
|
||
| 5 2 1 1 | 13 10 1 2 | 13 25 | 3445 | 0.116882 |
|
||
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | -0.078276 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9782
|
||
|
||
Printed all single excitations greater than 0.188476
|
||
|
||
Printed all double excitations greater than 0.066908
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.820265
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4806277951 13.0785475942
|
||
2 0.6302037527 17.1487164446
|
||
3 0.8208731949 22.3370958933
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.849643102649765
|
||
@@ 6 2 -198.700067145066100
|
||
@@ 6 3 -198.509397702871667
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0785 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7123 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2516 % / 2.0360 %
|
||
|
||
||T1||/||T2|| : 6.5355
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 31 | | 0.921165 |
|
||
| 5 2 | 2 1 | 32 | | 0.346012 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.084479 |
|
||
| 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | 0.053187 |
|
||
| 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | -0.036572 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9897
|
||
|
||
|
||
Printed all single excitations greater than 0.197699
|
||
|
||
|
||
Printed all double excitations greater than 0.030250
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1487 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1748 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5348 % / 1.2905 %
|
||
|
||
||T1||/||T2|| : 7.3340
|
||
|
||
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 | | 0.974555 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 20 9 1 2 | 106 24 | (-) 3395 | 0.033101 |
|
||
| 3 2 7 1 | 5 8 1 2 | 133 23 | (-) 3279 | 0.045232 |
|
||
| 4 1 7 1 | 4 10 1 2 | 112 37 | (+) 20876 | -0.038558 |
|
||
| 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | 0.028739 |
|
||
| 2 5 5 5 | 7 16 1 1 | 73 100 | (-) 28145 | 0.030599 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9778
|
||
|
||
|
||
Printed all single excitations greater than 0.198166
|
||
|
||
|
||
Printed all double excitations greater than 0.027020
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.3371 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9069 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5206 % / 1.5725 %
|
||
|
||
||T1||/||T2|| : 6.8392
|
||
|
||
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 | | 0.960917 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 13 9 2 2 | 41 24 | (-) 3330 | 0.032008 |
|
||
| 1 2 5 1 | 21 9 1 2 | 107 24 | (-) 3396 | 0.031160 |
|
||
| 3 2 7 1 | 6 8 1 2 | 134 23 | (-) 3280 | 0.040426 |
|
||
| 4 1 7 1 | 5 10 1 2 | 113 37 | (+) 20877 | -0.037466 |
|
||
| 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | 0.030116 |
|
||
| 1 5 6 5 | 18 17 1 1 | 99 101 | (-) 28287 | 0.029973 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9645
|
||
|
||
|
||
Printed all single excitations greater than 0.197896
|
||
|
||
|
||
Printed all double excitations greater than 0.028935
|
||
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= 0.820873
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.480628 13.078559
|
||
2 0.630207 17.148792
|
||
3 0.820876 22.337165
|
||
|
||
Converged root to diff. -0.000003 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -198.509395174833315
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0786 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7123 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2516 % / 2.0360 %
|
||
|
||
||T1||/||T2|| : 6.5355
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 31 | | 0.921165 |
|
||
| 5 2 | 2 1 | 32 | | 0.346012 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.084479 |
|
||
| 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | 0.053187 |
|
||
| 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | -0.036572 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9897
|
||
|
||
|
||
Printed all single excitations greater than 0.197699
|
||
|
||
|
||
Printed all double excitations greater than 0.030250
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1488 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1748 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5348 % / 1.2905 %
|
||
|
||
||T1||/||T2|| : 7.3340
|
||
|
||
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 | | 0.974555 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 20 9 1 2 | 106 24 | (-) 3395 | 0.033101 |
|
||
| 3 2 7 1 | 5 8 1 2 | 133 23 | (-) 3279 | 0.045232 |
|
||
| 4 1 7 1 | 4 10 1 2 | 112 37 | (+) 20876 | -0.038558 |
|
||
| 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | 0.028739 |
|
||
| 2 5 5 5 | 7 16 1 1 | 73 100 | (-) 28145 | 0.030599 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9778
|
||
|
||
|
||
Printed all single excitations greater than 0.198166
|
||
|
||
|
||
Printed all double excitations greater than 0.027020
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.3372 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9069 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5206 % / 1.5725 %
|
||
|
||
||T1||/||T2|| : 6.8392
|
||
|
||
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 | | 0.960917 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 13 9 2 2 | 41 24 | (-) 3330 | 0.032008 |
|
||
| 1 2 5 1 | 21 9 1 2 | 107 24 | (-) 3396 | 0.031160 |
|
||
| 3 2 7 1 | 6 8 1 2 | 134 23 | (-) 3280 | 0.040426 |
|
||
| 4 1 7 1 | 5 10 1 2 | 113 37 | (+) 20877 | -0.037466 |
|
||
| 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | 0.030116 |
|
||
| 1 5 6 5 | 18 17 1 1 | 99 101 | (-) 28287 | 0.029973 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9645
|
||
|
||
|
||
Printed all single excitations greater than 0.197896
|
||
|
||
|
||
Printed all double excitations greater than 0.028935
|
||
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= 0.630207
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.480941 13.087057
|
||
2 0.629952 17.141862
|
||
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= 0.629952
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.480940 13.087053
|
||
2 0.629951 17.141835
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -198.700320046904494
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0871 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7462 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2497 % / 2.0041 %
|
||
|
||
||T1||/||T2|| : 6.5856
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 31 | | 0.921478 |
|
||
| 5 2 | 2 1 | 32 | | 0.345636 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.083472 |
|
||
| 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | 0.052805 |
|
||
| 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | -0.036149 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9898
|
||
|
||
|
||
Printed all single excitations greater than 0.197733
|
||
|
||
|
||
Printed all double excitations greater than 0.030025
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1418 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2024 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5265 % / 1.2711 %
|
||
|
||
||T1||/||T2|| : 7.3912
|
||
|
||
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 | | 0.974678 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 20 9 1 2 | 106 24 | (-) 3395 | 0.032915 |
|
||
| 3 2 7 1 | 5 8 1 2 | 133 23 | (-) 3279 | 0.044866 |
|
||
| 4 1 7 1 | 4 10 1 2 | 112 37 | (+) 20876 | -0.038214 |
|
||
| 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | 0.028381 |
|
||
| 2 5 5 5 | 7 16 1 1 | 73 100 | (-) 28145 | 0.030226 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9779
|
||
|
||
|
||
Printed all single excitations greater than 0.198194
|
||
|
||
|
||
Printed all double excitations greater than 0.026815
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.480940
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.481175 13.093434
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.481175
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.481175 13.093438
|
||
|
||
Converged root to diff. -0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -198.849095907827603
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0934 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7707 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2484 % / 1.9809 %
|
||
|
||
||T1||/||T2|| : 6.6224
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 31 | | 0.921704 |
|
||
| 5 2 | 2 1 | 32 | | 0.345368 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.082723 |
|
||
| 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | 0.052518 |
|
||
| 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | -0.035863 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9898
|
||
|
||
|
||
Printed all single excitations greater than 0.197758
|
||
|
||
|
||
Printed all double excitations greater than 0.029862
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.825953
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5160323066 14.0419533594
|
||
2 0.6435591633 17.5121356549
|
||
3 0.8261048357 22.4794560814
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.814238591150598
|
||
@@ 7 2 -198.686711734422829
|
||
@@ 7 3 -198.504166062062637
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0420 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.5454 %
|
||
|
||
Double Excitation Contribution : 11.4546 %
|
||
|
||
||T1||/||T2|| : 2.7803
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 39 | | 0.883213 |
|
||
| 5 3 | 2 1 | 40 | | 0.314657 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.220473 |
|
||
| 5 3 1 1 | 21 9 2 2 | 49 24 | 3338 | 0.092938 |
|
||
| 5 3 1 1 | 21 10 1 2 | 21 25 | 3453 | 0.118114 |
|
||
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | -0.079560 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9781
|
||
|
||
Printed all single excitations greater than 0.188197
|
||
|
||
Printed all double excitations greater than 0.067689
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5121 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3721 %
|
||
|
||
Double Excitation Contribution : 5.6279 %
|
||
|
||
||T1||/||T2|| : 4.0949
|
||
|
||
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 | | 0.957285 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 3 6 1 | 1 9 1 2 | 114 24 | 3403 | 0.066517 |
|
||
| 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.089385 |
|
||
| 5 5 1 7 | 15 17 1 1 | 15 105 | 14887 | -0.053793 |
|
||
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.065546 |
|
||
| 5 5 3 5 | 11 26 1 1 | 49 110 | 39025 | -0.049140 |
|
||
| 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | -0.056593 |
|
||
| 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | -0.050597 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9717
|
||
|
||
Printed all single excitations greater than 0.194291
|
||
|
||
Printed all double excitations greater than 0.047446
|
||
|
||
|
||
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 : 94.1298 %
|
||
|
||
Double Excitation Contribution : 5.8702 %
|
||
|
||
||T1||/||T2|| : 4.0044
|
||
|
||
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 | | 0.946140 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 21 9 2 2 | 49 24 | 3338 | 0.054779 |
|
||
| 2 3 6 1 | 2 9 1 2 | 115 24 | 3404 | 0.062728 |
|
||
| 3 3 7 1 | 14 8 1 2 | 142 23 | 3288 | 0.080985 |
|
||
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | -0.050491 |
|
||
| 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | -0.051254 |
|
||
| 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | -0.062965 |
|
||
| 1 5 7 5 | 1 27 1 1 | 90 111 | 39182 | -0.055390 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9596
|
||
|
||
Printed all single excitations greater than 0.194041
|
||
|
||
Printed all double excitations greater than 0.048457
|
||
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= 0.826105
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.516032 14.041945
|
||
2 0.643560 17.512145
|
||
3 0.826105 22.479464
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -198.504165766282938
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0419 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.5454 %
|
||
|
||
Double Excitation Contribution : 11.4546 %
|
||
|
||
||T1||/||T2|| : 2.7803
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 39 | | 0.883213 |
|
||
| 5 3 | 2 1 | 40 | | 0.314657 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.220473 |
|
||
| 5 3 1 1 | 21 9 2 2 | 49 24 | 3338 | 0.092938 |
|
||
| 5 3 1 1 | 21 10 1 2 | 21 25 | 3453 | 0.118114 |
|
||
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | -0.079560 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9781
|
||
|
||
Printed all single excitations greater than 0.188197
|
||
|
||
Printed all double excitations greater than 0.067689
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5121 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3721 %
|
||
|
||
Double Excitation Contribution : 5.6279 %
|
||
|
||
||T1||/||T2|| : 4.0949
|
||
|
||
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 | | 0.957285 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 3 6 1 | 1 9 1 2 | 114 24 | 3403 | 0.066517 |
|
||
| 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.089385 |
|
||
| 5 5 1 7 | 15 17 1 1 | 15 105 | 14887 | -0.053793 |
|
||
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.065546 |
|
||
| 5 5 3 5 | 11 26 1 1 | 49 110 | 39025 | -0.049140 |
|
||
| 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | -0.056593 |
|
||
| 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | -0.050597 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9717
|
||
|
||
Printed all single excitations greater than 0.194291
|
||
|
||
Printed all double excitations greater than 0.047446
|
||
|
||
|
||
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 : 94.1298 %
|
||
|
||
Double Excitation Contribution : 5.8702 %
|
||
|
||
||T1||/||T2|| : 4.0044
|
||
|
||
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 | | 0.946140 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 21 9 2 2 | 49 24 | 3338 | 0.054779 |
|
||
| 2 3 6 1 | 2 9 1 2 | 115 24 | 3404 | 0.062728 |
|
||
| 3 3 7 1 | 14 8 1 2 | 142 23 | 3288 | 0.080985 |
|
||
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | -0.050491 |
|
||
| 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | -0.051254 |
|
||
| 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | -0.062965 |
|
||
| 1 5 7 5 | 1 27 1 1 | 90 111 | 39182 | -0.055390 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9596
|
||
|
||
Printed all single excitations greater than 0.194041
|
||
|
||
Printed all double excitations greater than 0.048457
|
||
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= 0.643560
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.516437 14.052968
|
||
2 0.643352 17.506493
|
||
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= 0.643352
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.516437 14.052978
|
||
2 0.643351 17.506481
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -198.686919532458859
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0530 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.7057 %
|
||
|
||
Double Excitation Contribution : 11.2943 %
|
||
|
||
||T1||/||T2|| : 2.8025
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 39 | | 0.884142 |
|
||
| 5 3 | 2 1 | 40 | | 0.314591 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.218313 |
|
||
| 5 3 1 1 | 21 9 2 2 | 49 24 | 3338 | 0.092194 |
|
||
| 5 3 1 1 | 21 10 1 2 | 21 25 | 3453 | 0.117372 |
|
||
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | -0.078771 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9782
|
||
|
||
Printed all single excitations greater than 0.188367
|
||
|
||
Printed all double excitations greater than 0.067214
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5065 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4505 %
|
||
|
||
Double Excitation Contribution : 5.5495 %
|
||
|
||
||T1||/||T2|| : 4.1255
|
||
|
||
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 | | 0.957663 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 3 6 1 | 1 9 1 2 | 114 24 | 3403 | 0.066163 |
|
||
| 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.088663 |
|
||
| 5 5 1 7 | 15 17 1 1 | 15 105 | 14887 | -0.053207 |
|
||
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.064831 |
|
||
| 5 5 3 5 | 11 26 1 1 | 49 110 | 39025 | -0.048478 |
|
||
| 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | -0.055921 |
|
||
| 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | -0.049920 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9718
|
||
|
||
Printed all single excitations greater than 0.194371
|
||
|
||
Printed all double excitations greater than 0.047115
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.516437
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.516707 14.060317
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.516707
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.516707 14.060304
|
||
|
||
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 -198.813564208653872
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0603 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.8082 %
|
||
|
||
Double Excitation Contribution : 11.1918 %
|
||
|
||
||T1||/||T2|| : 2.8169
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 39 | | 0.884733 |
|
||
| 5 3 | 2 1 | 40 | | 0.314556 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.216927 |
|
||
| 5 3 1 1 | 21 9 2 2 | 49 24 | 3338 | 0.091714 |
|
||
| 5 3 1 1 | 21 10 1 2 | 21 25 | 3453 | 0.116882 |
|
||
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | -0.078276 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9782
|
||
|
||
Printed all single excitations greater than 0.188476
|
||
|
||
Printed all double excitations greater than 0.066908
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.820265
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4806277951 13.0785475942
|
||
2 0.6302037527 17.1487164446
|
||
3 0.8208731949 22.3370958933
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.849643102649765
|
||
@@ 7 2 -198.700067145066100
|
||
@@ 7 3 -198.509397702871667
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0785 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7123 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2516 % / 2.0360 %
|
||
|
||
||T1||/||T2|| : 6.5355
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 39 | | 0.921165 |
|
||
| 5 3 | 2 1 | 40 | | 0.346012 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.084479 |
|
||
| 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | 0.053187 |
|
||
| 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | -0.036572 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9897
|
||
|
||
|
||
Printed all single excitations greater than 0.197699
|
||
|
||
|
||
Printed all double excitations greater than 0.030250
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1487 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1748 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5348 % / 1.2905 %
|
||
|
||
||T1||/||T2|| : 7.3340
|
||
|
||
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 | | 0.974555 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 3 6 1 | 1 9 1 2 | 114 24 | (-) 3403 | 0.033101 |
|
||
| 3 3 7 1 | 13 8 1 2 | 141 23 | (-) 3287 | 0.045232 |
|
||
| 4 1 6 1 | 7 20 1 2 | 88 47 | (+) 31756 | -0.038558 |
|
||
| 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | 0.028739 |
|
||
| 5 5 3 5 | 26 26 1 1 | 64 110 | (-) 39040 | 0.030599 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9778
|
||
|
||
|
||
Printed all single excitations greater than 0.198166
|
||
|
||
|
||
Printed all double excitations greater than 0.027020
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.3371 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9069 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5206 % / 1.5725 %
|
||
|
||
||T1||/||T2|| : 6.8392
|
||
|
||
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 | | 0.960917 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 21 9 2 2 | 49 24 | (-) 3338 | 0.032008 |
|
||
| 2 3 6 1 | 2 9 1 2 | 115 24 | (-) 3404 | 0.031160 |
|
||
| 3 3 7 1 | 14 8 1 2 | 142 23 | (-) 3288 | 0.040426 |
|
||
| 4 1 6 1 | 8 20 1 2 | 89 47 | (+) 31757 | -0.037466 |
|
||
| 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | 0.030116 |
|
||
| 1 5 7 5 | 1 27 1 1 | 90 111 | (-) 39182 | 0.029973 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9645
|
||
|
||
|
||
Printed all single excitations greater than 0.197896
|
||
|
||
|
||
Printed all double excitations greater than 0.028935
|
||
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= 0.820873
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.480628 13.078559
|
||
2 0.630207 17.148792
|
||
3 0.820876 22.337165
|
||
|
||
Converged root to diff. -0.000003 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -198.509395174833315
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0786 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7123 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2516 % / 2.0360 %
|
||
|
||
||T1||/||T2|| : 6.5355
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 39 | | 0.921165 |
|
||
| 5 3 | 2 1 | 40 | | 0.346012 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.084479 |
|
||
| 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | 0.053187 |
|
||
| 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | -0.036572 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9897
|
||
|
||
|
||
Printed all single excitations greater than 0.197699
|
||
|
||
|
||
Printed all double excitations greater than 0.030250
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1488 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1748 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5348 % / 1.2905 %
|
||
|
||
||T1||/||T2|| : 7.3340
|
||
|
||
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 | | 0.974555 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 3 6 1 | 1 9 1 2 | 114 24 | (-) 3403 | 0.033101 |
|
||
| 3 3 7 1 | 13 8 1 2 | 141 23 | (-) 3287 | 0.045232 |
|
||
| 4 1 6 1 | 7 20 1 2 | 88 47 | (+) 31756 | -0.038558 |
|
||
| 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | 0.028739 |
|
||
| 5 5 3 5 | 26 26 1 1 | 64 110 | (-) 39040 | 0.030599 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9778
|
||
|
||
|
||
Printed all single excitations greater than 0.198166
|
||
|
||
|
||
Printed all double excitations greater than 0.027020
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.3372 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9069 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5206 % / 1.5725 %
|
||
|
||
||T1||/||T2|| : 6.8392
|
||
|
||
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 | | 0.960917 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 21 9 2 2 | 49 24 | (-) 3338 | 0.032008 |
|
||
| 2 3 6 1 | 2 9 1 2 | 115 24 | (-) 3404 | 0.031160 |
|
||
| 3 3 7 1 | 14 8 1 2 | 142 23 | (-) 3288 | 0.040426 |
|
||
| 4 1 6 1 | 8 20 1 2 | 89 47 | (+) 31757 | -0.037466 |
|
||
| 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | 0.030116 |
|
||
| 1 5 7 5 | 1 27 1 1 | 90 111 | (-) 39182 | 0.029973 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9645
|
||
|
||
|
||
Printed all single excitations greater than 0.197896
|
||
|
||
|
||
Printed all double excitations greater than 0.028935
|
||
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= 0.630207
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.480941 13.087057
|
||
2 0.629952 17.141862
|
||
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= 0.629952
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.480940 13.087053
|
||
2 0.629951 17.141835
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -198.700320046904466
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0871 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7462 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2497 % / 2.0041 %
|
||
|
||
||T1||/||T2|| : 6.5856
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 39 | | 0.921478 |
|
||
| 5 3 | 2 1 | 40 | | 0.345636 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.083472 |
|
||
| 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | 0.052805 |
|
||
| 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | -0.036149 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9898
|
||
|
||
|
||
Printed all single excitations greater than 0.197733
|
||
|
||
|
||
Printed all double excitations greater than 0.030025
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1418 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2024 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5265 % / 1.2711 %
|
||
|
||
||T1||/||T2|| : 7.3912
|
||
|
||
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 | | 0.974678 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 3 6 1 | 1 9 1 2 | 114 24 | (-) 3403 | 0.032915 |
|
||
| 3 3 7 1 | 13 8 1 2 | 141 23 | (-) 3287 | 0.044866 |
|
||
| 4 1 6 1 | 7 20 1 2 | 88 47 | (+) 31756 | -0.038214 |
|
||
| 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | 0.028381 |
|
||
| 5 5 3 5 | 26 26 1 1 | 64 110 | (-) 39040 | 0.030226 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9779
|
||
|
||
|
||
Printed all single excitations greater than 0.198194
|
||
|
||
|
||
Printed all double excitations greater than 0.026815
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.480940
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.481175 13.093434
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.481175
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.481175 13.093438
|
||
|
||
Converged root to diff. -0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -198.849095907827603
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0934 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7707 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2484 % / 1.9809 %
|
||
|
||
||T1||/||T2|| : 6.6224
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 39 | | 0.921704 |
|
||
| 5 3 | 2 1 | 40 | | 0.345368 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.082723 |
|
||
| 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | 0.052518 |
|
||
| 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | -0.035863 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9898
|
||
|
||
|
||
Printed all single excitations greater than 0.197758
|
||
|
||
|
||
Printed all double excitations greater than 0.029862
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.913528
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7437388813 20.2381644514
|
||
2 0.7483396760 20.3633584439
|
||
3 0.7665085445 20.8577585035
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.586532016424229
|
||
@@ 8 2 -198.581931221716530
|
||
@@ 8 3 -198.563762353281021
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2382 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 65.9262 %
|
||
|
||
Double Excitation Contribution : 34.0738 %
|
||
|
||
||T1||/||T2|| : 1.3910
|
||
|
||
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 | | 0.571552 |
|
||
| 3 6 | 1 1 | 55 | | -0.571552 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.346362 |
|
||
| 1 4 6 2 | 9 1 1 1 | 90 31 | 15582 | 0.120954 |
|
||
| 1 4 6 2 | 8 2 1 1 | 89 32 | 15697 | 0.122843 |
|
||
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.346362 |
|
||
| 3 1 5 2 | 15 10 1 1 | 81 40 | 30073 | -0.122843 |
|
||
| 4 1 6 2 | 1 9 1 1 | 82 39 | 29958 | -0.120954 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9761
|
||
|
||
Printed all single excitations greater than 0.162390
|
||
|
||
Printed all double excitations greater than 0.116746
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3634 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6420 %
|
||
|
||
Double Excitation Contribution : 5.3580 %
|
||
|
||
||T1||/||T2|| : 4.2028
|
||
|
||
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 | | 0.684242 |
|
||
| 3 6 | 1 1 | 55 | | 0.684242 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 22 2 1 1 | 22 18 | 2453 | 0.047826 |
|
||
| 5 3 1 2 | 9 2 2 1 | 37 18 | 2468 | 0.047826 |
|
||
| 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | 0.064992 |
|
||
| 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.064992 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9744
|
||
|
||
Printed all single excitations greater than 0.194568
|
||
|
||
Printed all double excitations greater than 0.046295
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.8578 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 32.9647 %
|
||
|
||
Double Excitation Contribution : 67.0353 %
|
||
|
||
||T1||/||T2|| : 0.7013
|
||
|
||
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 | | 0.401921 |
|
||
| 3 6 | 1 1 | 55 | | -0.401921 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | -0.513634 |
|
||
| 1 4 6 2 | 9 1 1 1 | 90 31 | 15582 | -0.169592 |
|
||
| 1 4 6 2 | 8 2 1 1 | 89 32 | 15697 | -0.170810 |
|
||
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | 0.513634 |
|
||
| 3 1 5 2 | 15 10 1 1 | 81 40 | 30073 | 0.170810 |
|
||
| 4 1 6 2 | 1 9 1 1 | 82 39 | 29958 | 0.169592 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9832
|
||
|
||
Printed all single excitations greater than 0.114830
|
||
|
||
Printed all double excitations greater than 0.163750
|
||
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= 0.766509
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.744595 20.261468
|
||
2 0.748177 20.358926
|
||
3 0.768913 20.923191
|
||
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= 0.768913
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.744585 20.261196
|
||
2 0.748178 20.358960
|
||
3 0.768874 20.922116
|
||
|
||
Converged root to diff. 0.000040 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -198.561397258263497
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2612 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 71.7562 %
|
||
|
||
Double Excitation Contribution : 28.2438 %
|
||
|
||
||T1||/||T2|| : 1.5939
|
||
|
||
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 | | 0.596218 |
|
||
| 3 6 | 1 1 | 55 | | -0.596218 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.309333 |
|
||
| 1 4 6 2 | 9 1 1 1 | 90 31 | 15582 | 0.108860 |
|
||
| 1 4 6 2 | 8 2 1 1 | 89 32 | 15697 | 0.110613 |
|
||
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.309333 |
|
||
| 3 1 5 2 | 15 10 1 1 | 81 40 | 30073 | -0.110613 |
|
||
| 4 1 6 2 | 1 9 1 1 | 82 39 | 29958 | -0.108860 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9749
|
||
|
||
Printed all single excitations greater than 0.169418
|
||
|
||
Printed all double excitations greater than 0.106290
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3590 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7068 %
|
||
|
||
Double Excitation Contribution : 5.2932 %
|
||
|
||
||T1||/||T2|| : 4.2299
|
||
|
||
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 | | 0.684486 |
|
||
| 3 6 | 1 1 | 55 | | 0.684486 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 22 2 1 1 | 22 18 | 2453 | 0.047630 |
|
||
| 5 3 1 2 | 9 2 2 1 | 37 18 | 2468 | 0.047630 |
|
||
| 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | 0.064586 |
|
||
| 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.064586 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9746
|
||
|
||
Printed all single excitations greater than 0.194635
|
||
|
||
Printed all double excitations greater than 0.046014
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.9221 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 26.9880 %
|
||
|
||
Double Excitation Contribution : 73.0120 %
|
||
|
||
||T1||/||T2|| : 0.6080
|
||
|
||
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 | | 0.363307 |
|
||
| 3 6 | 1 1 | 55 | | -0.363307 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | -0.537308 |
|
||
| 1 4 6 2 | 9 1 1 1 | 90 31 | 15582 | -0.178285 |
|
||
| 1 4 6 2 | 8 2 1 1 | 89 32 | 15697 | -0.179566 |
|
||
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | 0.537308 |
|
||
| 3 1 5 2 | 15 10 1 1 | 81 40 | 30073 | 0.179566 |
|
||
| 4 1 6 2 | 1 9 1 1 | 82 39 | 29958 | 0.178285 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9846
|
||
|
||
Printed all single excitations greater than 0.103900
|
||
|
||
Printed all double excitations greater than 0.170894
|
||
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= 0.748178
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.744685 20.263901
|
||
2 0.748157 20.358379
|
||
|
||
Converged root to diff. 0.000021 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -198.582114209719663
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2639 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 72.4754 %
|
||
|
||
Double Excitation Contribution : 27.5246 %
|
||
|
||
||T1||/||T2|| : 1.6227
|
||
|
||
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 | | 0.599190 |
|
||
| 3 6 | 1 1 | 55 | | -0.599190 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.304473 |
|
||
| 1 4 6 2 | 9 1 1 1 | 90 31 | 15582 | 0.107258 |
|
||
| 1 4 6 2 | 8 2 1 1 | 89 32 | 15697 | 0.108986 |
|
||
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.304473 |
|
||
| 3 1 5 2 | 15 10 1 1 | 81 40 | 30073 | -0.108986 |
|
||
| 4 1 6 2 | 1 9 1 1 | 82 39 | 29958 | -0.107258 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9748
|
||
|
||
Printed all single excitations greater than 0.170265
|
||
|
||
Printed all double excitations greater than 0.104928
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3584 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7149 %
|
||
|
||
Double Excitation Contribution : 5.2851 %
|
||
|
||
||T1||/||T2|| : 4.2333
|
||
|
||
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 | | 0.684518 |
|
||
| 3 6 | 1 1 | 55 | | 0.684518 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 22 2 1 1 | 22 18 | 2453 | 0.047605 |
|
||
| 5 3 1 2 | 9 2 2 1 | 37 18 | 2468 | 0.047605 |
|
||
| 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | 0.064535 |
|
||
| 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.064535 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9747
|
||
|
||
Printed all single excitations greater than 0.194643
|
||
|
||
Printed all double excitations greater than 0.045979
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.744685
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.744697 20.264234
|
||
|
||
Converged root to diff. -0.000012 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -198.585573960669336
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2642 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 72.4754 %
|
||
|
||
Double Excitation Contribution : 27.5246 %
|
||
|
||
||T1||/||T2|| : 1.6227
|
||
|
||
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 | | 0.599190 |
|
||
| 3 6 | 1 1 | 55 | | -0.599190 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.304473 |
|
||
| 1 4 6 2 | 9 1 1 1 | 90 31 | 15582 | 0.107258 |
|
||
| 1 4 6 2 | 8 2 1 1 | 89 32 | 15697 | 0.108986 |
|
||
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.304473 |
|
||
| 3 1 5 2 | 15 10 1 1 | 81 40 | 30073 | -0.108986 |
|
||
| 4 1 6 2 | 1 9 1 1 | 82 39 | 29958 | -0.107258 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9748
|
||
|
||
Printed all single excitations greater than 0.170265
|
||
|
||
Printed all double excitations greater than 0.104928
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.917051
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7319731534 19.9180027081
|
||
2 0.7508266089 20.4310313290
|
||
3 0.7667661177 20.8647674278
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.598297744359996
|
||
@@ 8 2 -198.579444288871343
|
||
@@ 8 3 -198.563504780046884
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.9180 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6561 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4973 % / 3.8466 %
|
||
|
||
||T1||/||T2|| : 4.6926
|
||
|
||
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 | | 0.686009 |
|
||
| 3 6 | 1 1 | 55 | | 0.686009 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | 0.101250 |
|
||
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | 0.101250 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9807
|
||
|
||
|
||
Printed all single excitations greater than 0.195608
|
||
|
||
|
||
Printed all double excitations greater than 0.041684
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.4310 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0926 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5463 % / 1.3612 %
|
||
|
||
||T1||/||T2|| : 7.1712
|
||
|
||
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 | | 0.696269 |
|
||
| 3 6 | 1 1 | 55 | | -0.696269 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | -0.033174 |
|
||
| 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.033174 |
|
||
| 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | 0.027762 |
|
||
| 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.027762 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9866
|
||
|
||
|
||
Printed all single excitations greater than 0.198083
|
||
|
||
|
||
Printed all double excitations greater than 0.027622
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.8648 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 31.8938 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2785 % / 67.8278 %
|
||
|
||
||T1||/||T2|| : 0.6843
|
||
|
||
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 | | 0.389668 |
|
||
| 3 6 | 1 1 | 55 | | 0.389668 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.521018 |
|
||
| 1 4 6 2 | 9 1 1 1 | 90 31 | (-) 15582 | -0.173245 |
|
||
| 1 4 6 2 | 8 2 1 1 | 89 32 | (-) 15697 | -0.174726 |
|
||
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | -0.521018 |
|
||
| 3 1 5 2 | 15 10 1 1 | 81 40 | (-) 30073 | -0.174726 |
|
||
| 4 1 6 2 | 1 9 1 1 | 82 39 | (-) 29958 | -0.173245 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9837
|
||
|
||
|
||
Printed all single excitations greater than 0.112949
|
||
|
||
|
||
Printed all double excitations greater than 0.165053
|
||
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= 0.766766
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.732103 19.921523
|
||
2 0.750667 20.426687
|
||
3 0.769928 20.950815
|
||
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= 0.769928
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.732108 19.921676
|
||
2 0.750680 20.427031
|
||
3 0.769864 20.949062
|
||
|
||
Converged root to diff. 0.000064 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -198.560407001880947
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.9217 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1424 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4914 % / 3.3662 %
|
||
|
||
||T1||/||T2|| : 4.9923
|
||
|
||
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 | | 0.687704 |
|
||
| 3 6 | 1 1 | 55 | | 0.687704 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | 0.091628 |
|
||
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | 0.091628 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9812
|
||
|
||
|
||
Printed all single excitations greater than 0.196104
|
||
|
||
|
||
Printed all double excitations greater than 0.039282
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.4270 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1208 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5377 % / 1.3415 %
|
||
|
||
||T1||/||T2|| : 7.2258
|
||
|
||
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 | | 0.696378 |
|
||
| 3 6 | 1 1 | 55 | | -0.696378 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | -0.032949 |
|
||
| 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.032949 |
|
||
| 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | 0.027565 |
|
||
| 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.027565 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9867
|
||
|
||
|
||
Printed all single excitations greater than 0.198112
|
||
|
||
|
||
Printed all double excitations greater than 0.027417
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.9491 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 28.0373 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2678 % / 71.6949 %
|
||
|
||
||T1||/||T2|| : 0.6242
|
||
|
||
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 | | 0.364456 |
|
||
| 3 6 | 1 1 | 55 | | 0.364456 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.535613 |
|
||
| 1 4 6 2 | 9 1 1 1 | 90 31 | (-) 15582 | -0.178633 |
|
||
| 1 4 6 2 | 8 2 1 1 | 89 32 | (-) 15697 | -0.180129 |
|
||
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | -0.535613 |
|
||
| 3 1 5 2 | 15 10 1 1 | 81 40 | (-) 30073 | -0.180129 |
|
||
| 4 1 6 2 | 1 9 1 1 | 82 39 | (-) 29958 | -0.178633 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9839
|
||
|
||
|
||
Printed all single excitations greater than 0.105900
|
||
|
||
|
||
Printed all double excitations greater than 0.169662
|
||
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= 0.750680
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.732106 19.921605
|
||
2 0.750649 20.426208
|
||
|
||
Converged root to diff. 0.000030 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -198.579621533303225
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.9216 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1950 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4910 % / 3.3140 %
|
||
|
||
||T1||/||T2|| : 5.0281
|
||
|
||
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 | | 0.687889 |
|
||
| 3 6 | 1 1 | 55 | | 0.687889 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | 0.090525 |
|
||
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | 0.090525 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9812
|
||
|
||
|
||
Printed all single excitations greater than 0.196158
|
||
|
||
|
||
Printed all double excitations greater than 0.039013
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.4262 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1229 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5371 % / 1.3400 %
|
||
|
||
||T1||/||T2|| : 7.2300
|
||
|
||
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 | | 0.696389 |
|
||
| 3 6 | 1 1 | 55 | | -0.696389 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | -0.032933 |
|
||
| 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.032933 |
|
||
| 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | 0.027548 |
|
||
| 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.027548 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9867
|
||
|
||
|
||
Printed all single excitations greater than 0.198114
|
||
|
||
|
||
Printed all double excitations greater than 0.027402
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.732106
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.732122 19.922061
|
||
|
||
Converged root to diff. -0.000017 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -198.598148609913665
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.9221 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2444 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4902 % / 3.2654 %
|
||
|
||
||T1||/||T2|| : 5.0623
|
||
|
||
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 | | 0.688058 |
|
||
| 3 6 | 1 1 | 55 | | 0.688058 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | 0.089484 |
|
||
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | 0.089484 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9813
|
||
|
||
|
||
Printed all single excitations greater than 0.196208
|
||
|
||
|
||
Printed all double excitations greater than 0.038759
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -198.7592750635
|
||
Total MP2 energy: -199.3114994056
|
||
Total CC2 energy: -199.3165330414
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.8750907 | 23.81243 | 192060.204 | 96.19 |
|
||
| ^1Ag | 2 | 0.9134784 | 24.85701 | 200485.329 | 94.80 |
|
||
| ^1Ag | 3 | 0.9340937 | 25.41798 | 205009.875 | 96.23 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.8279209 | 22.52887 | 181707.632 | 98.95 |
|
||
| ^3Ag | 2 | 0.8589570 | 23.37341 | 188519.271 | 98.67 |
|
||
| ^3Ag | 3 | 0.9109455 | 24.78809 | 199929.437 | 98.78 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.3109025 | 8.46009 | 68235.219 | 96.81 |
|
||
| ^1B3u | 2 | 0.7201611 | 19.59658 | 158057.088 | 95.31 |
|
||
| ^1B3u | 3 | 0.8634249 | 23.49499 | 189499.851 | 94.06 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.2565003 | 6.97973 | 56295.309 | 99.01 |
|
||
| ^3B3u | 2 | 0.7058408 | 19.20691 | 154914.155 | 98.37 |
|
||
| ^3B3u | 3 | 0.8441154 | 22.96955 | 185261.904 | 97.75 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.3109025 | 8.46009 | 68235.219 | 96.81 |
|
||
| ^1B2u | 2 | 0.7201611 | 19.59658 | 158057.088 | 95.31 |
|
||
| ^1B2u | 3 | 0.8634249 | 23.49499 | 189499.851 | 94.06 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.2565003 | 6.97973 | 56295.309 | 99.01 |
|
||
| ^3B2u | 2 | 0.7058408 | 19.20691 | 154914.155 | 98.37 |
|
||
| ^3B2u | 3 | 0.8441154 | 22.96955 | 185261.904 | 97.75 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.8750908 | 23.81243 | 192060.239 | 95.81 |
|
||
| ^1B1g | 2 | 0.8752588 | 23.81700 | 192097.102 | 96.03 |
|
||
| ^1B1g | 3 | 0.9621836 | 26.18235 | 211174.884 | 93.97 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.8589572 | 23.37341 | 188519.318 | 98.67 |
|
||
| ^3B1g | 2 | 0.8757655 | 23.83079 | 192208.303 | 98.47 |
|
||
| ^3B1g | 3 | 0.9558102 | 26.00892 | 209776.096 | 97.55 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.6706134 | 18.24832 | 147182.634 | 96.44 |
|
||
| ^1B1u | 2 | 0.7384889 | 20.09530 | 162079.573 | 95.76 |
|
||
| ^1B1u | 3 | 0.8194846 | 22.29931 | 179856.070 | 95.40 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.4986187 | 13.56811 | 109434.155 | 99.44 |
|
||
| ^3B1u | 2 | 0.7050631 | 19.18574 | 154743.455 | 98.67 |
|
||
| ^3B1u | 3 | 0.7260528 | 19.75690 | 159350.161 | 98.51 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.5345399 | 14.54557 | 117317.947 | 95.51 |
|
||
| ^1B2g | 2 | 0.6335747 | 17.24044 | 139053.571 | 95.58 |
|
||
| ^1B2g | 3 | 0.8168989 | 22.22895 | 179288.573 | 95.67 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.4903362 | 13.34273 | 107616.347 | 98.78 |
|
||
| ^3B2g | 2 | 0.6208354 | 16.89379 | 136257.617 | 98.45 |
|
||
| ^3B2g | 3 | 0.8132803 | 22.13048 | 178494.386 | 98.44 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.5345399 | 14.54557 | 117317.947 | 95.51 |
|
||
| ^1B3g | 2 | 0.6335747 | 17.24044 | 139053.571 | 95.58 |
|
||
| ^1B3g | 3 | 0.8168989 | 22.22895 | 179288.573 | 95.67 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.4903362 | 13.34273 | 107616.347 | 98.78 |
|
||
| ^3B3g | 2 | 0.6208354 | 16.89379 | 136257.617 | 98.45 |
|
||
| ^3B3g | 3 | 0.8132803 | 22.13048 | 178494.386 | 98.44 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.7384894 | 20.09532 | 162079.688 | 95.76 |
|
||
| ^1Au | 2 | 0.7407438 | 20.15667 | 162574.482 | 95.91 |
|
||
| ^1Au | 3 | 1.0987606 | 29.89880 | 241150.066 | 94.07 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.7260543 | 19.75694 | 159350.507 | 98.51 |
|
||
| ^3Au | 2 | 0.7411521 | 20.16778 | 162664.090 | 98.40 |
|
||
| ^3Au | 3 | 1.0915969 | 29.70386 | 239577.831 | 97.68 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -198.4414423546
|
||
2 ^1Ag -198.4030546622
|
||
3 ^1Ag -198.3824393106
|
||
1 ^3Ag -198.4886121465
|
||
2 ^3Ag -198.4575760338
|
||
3 ^3Ag -198.4055874921
|
||
1 ^1B3u -199.0056305051
|
||
2 ^1B3u -198.5963719530
|
||
3 ^1B3u -198.4531081798
|
||
1 ^3B3u -199.0600327367
|
||
2 ^3B3u -198.6106922100
|
||
3 ^3B3u -198.4724176907
|
||
1 ^1B2u -199.0056305051
|
||
2 ^1B2u -198.5963719530
|
||
3 ^1B2u -198.4531081798
|
||
1 ^3B2u -199.0600327367
|
||
2 ^3B2u -198.6106922100
|
||
3 ^3B2u -198.4724176907
|
||
1 ^1B1g -198.4414421946
|
||
2 ^1B1g -198.4412742353
|
||
3 ^1B1g -198.3543494622
|
||
1 ^3B1g -198.4575758213
|
||
2 ^3B1g -198.4407675668
|
||
3 ^3B1g -198.3607228102
|
||
1 ^1B1u -198.6459196117
|
||
2 ^1B1u -198.5780441644
|
||
3 ^1B1u -198.4970484803
|
||
1 ^3B1u -198.8179143372
|
||
2 ^3B1u -198.6114699780
|
||
3 ^3B1u -198.5904802797
|
||
1 ^1B2g -198.7819931369
|
||
2 ^1B2g -198.6829583491
|
||
3 ^1B2g -198.4996341873
|
||
1 ^3B2g -198.8261968833
|
||
2 ^3B2g -198.6956976498
|
||
3 ^3B2g -198.5032527721
|
||
1 ^1B3g -198.7819931369
|
||
2 ^1B3g -198.6829583491
|
||
3 ^1B3g -198.4996341873
|
||
1 ^3B3g -198.8261968833
|
||
2 ^3B3g -198.6956976498
|
||
3 ^3B3g -198.5032527721
|
||
1 ^1Au -198.5780436390
|
||
2 ^1Au -198.5757891928
|
||
3 ^1Au -198.2177724843
|
||
1 ^3Au -198.5904787041
|
||
2 ^3Au -198.5753809075
|
||
3 ^3Au -198.2249361157
|
||
|
||
|
||
Total SCF energy: -198.7592750635
|
||
Total RSTAR energy: -199.3165330414
|
||
Total CCSD energy: -199.3130122034
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.8122233 | 22.10172 | 178262.415 | 5.61 |
|
||
| ^1Ag | 2 | 0.8219914 | 22.36752 | 180406.259 | 6.58 |
|
||
| ^1Ag | 3 | 0.8850969 | 24.08471 | 194256.322 | 95.10 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.8300760 | 22.58752 | 182180.627 | 99.05 |
|
||
| ^3Ag | 2 | 0.8648210 | 23.53298 | 189806.261 | 98.87 |
|
||
| ^3Ag | 3 | 0.9117762 | 24.81069 | 200111.738 | 98.84 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.3096720 | 8.42660 | 67965.146 | 96.05 |
|
||
| ^1B3u | 2 | 0.7310834 | 19.89379 | 160454.263 | 95.47 |
|
||
| ^1B3u | 3 | 0.8758940 | 23.83429 | 192236.505 | 93.62 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.2536144 | 6.90120 | 55661.926 | 98.90 |
|
||
| ^3B3u | 2 | 0.7146595 | 19.44688 | 156849.636 | 98.56 |
|
||
| ^3B3u | 3 | 0.8553537 | 23.27536 | 187728.428 | 97.81 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.3096720 | 8.42660 | 67965.146 | 96.05 |
|
||
| ^1B2u | 2 | 0.7310834 | 19.89379 | 160454.263 | 95.47 |
|
||
| ^1B2u | 3 | 0.8758940 | 23.83429 | 192236.505 | 93.62 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.2536144 | 6.90120 | 55661.926 | 98.90 |
|
||
| ^3B2u | 2 | 0.7146595 | 19.44688 | 156849.636 | 98.56 |
|
||
| ^3B2u | 3 | 0.8553537 | 23.27536 | 187728.428 | 97.81 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.8122233 | 22.10172 | 178262.399 | 3.44 |
|
||
| ^1B1g | 2 | 0.8834755 | 24.04059 | 193900.466 | 96.35 |
|
||
| ^1B1g | 3 | 0.8850969 | 24.08471 | 194256.305 | 93.67 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.7902809 | 21.50464 | 173446.609 | 8.42 |
|
||
| ^3B1g | 2 | 0.8648219 | 23.53300 | 189806.473 | 98.87 |
|
||
| ^3B1g | 3 | 0.8850864 | 24.08443 | 194254.016 | 98.35 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.6728959 | 18.31043 | 147683.569 | 96.01 |
|
||
| ^1B1u | 2 | 0.7472957 | 20.33495 | 164012.440 | 95.97 |
|
||
| ^1B1u | 3 | 0.8327905 | 22.66138 | 182776.387 | 95.45 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.4879341 | 13.27736 | 107089.152 | 99.35 |
|
||
| ^3B1u | 2 | 0.7100268 | 19.32081 | 155832.878 | 98.78 |
|
||
| ^3B1u | 3 | 0.7332218 | 19.95198 | 160923.585 | 98.63 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.5239857 | 14.25837 | 115001.557 | 92.39 |
|
||
| ^1B2g | 2 | 0.6433541 | 17.50656 | 141199.901 | 95.74 |
|
||
| ^1B2g | 3 | 0.8259533 | 22.47533 | 181275.795 | 95.78 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.4850351 | 13.19848 | 106452.890 | 98.42 |
|
||
| ^3B2g | 2 | 0.6291657 | 17.12047 | 138085.900 | 98.64 |
|
||
| ^3B2g | 3 | 0.8202651 | 22.32055 | 180027.383 | 98.56 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.5239857 | 14.25837 | 115001.557 | 92.39 |
|
||
| ^1B3g | 2 | 0.6433541 | 17.50656 | 141199.901 | 95.74 |
|
||
| ^1B3g | 3 | 0.8259533 | 22.47533 | 181275.795 | 95.78 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.4850351 | 13.19848 | 106452.890 | 98.42 |
|
||
| ^3B3g | 2 | 0.6291657 | 17.12047 | 138085.900 | 98.64 |
|
||
| ^3B3g | 3 | 0.8202651 | 22.32055 | 180027.383 | 98.56 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.7472954 | 20.33494 | 164012.373 | 95.97 |
|
||
| ^1Au | 2 | 0.7491739 | 20.38606 | 164424.653 | 95.80 |
|
||
| ^1Au | 3 | 0.9135279 | 24.85836 | 200496.191 | 0.88 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.7332219 | 19.95198 | 160923.609 | 98.63 |
|
||
| ^3Au | 2 | 0.7497783 | 20.40251 | 164557.312 | 98.61 |
|
||
| ^3Au | 3 | 0.9170510 | 24.95423 | 201269.439 | 3.21 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -198.5007888711
|
||
2 ^1Ag -198.4910207996
|
||
3 ^1Ag -198.4279152662
|
||
1 ^3Ag -198.4829361838
|
||
2 ^3Ag -198.4481912383
|
||
3 ^3Ag -198.4012360300
|
||
1 ^1B3u -199.0033402118
|
||
2 ^1B3u -198.5819287827
|
||
3 ^1B3u -198.4371182298
|
||
1 ^3B3u -199.0593978039
|
||
2 ^3B3u -198.5983526710
|
||
3 ^3B3u -198.4576585396
|
||
1 ^1B2u -199.0033402118
|
||
2 ^1B2u -198.5819287827
|
||
3 ^1B2u -198.4371182298
|
||
1 ^3B2u -199.0593978039
|
||
2 ^3B2u -198.5983526710
|
||
3 ^3B2u -198.4576585396
|
||
1 ^1B1g -198.5007889428
|
||
2 ^1B1g -198.4295366673
|
||
3 ^1B1g -198.4279153427
|
||
1 ^3B1g -198.5227312976
|
||
2 ^3B1g -198.4481902720
|
||
3 ^3B1g -198.4279257725
|
||
1 ^1B1u -198.6401163464
|
||
2 ^1B1u -198.5657165322
|
||
3 ^1B1u -198.4802216985
|
||
1 ^3B1u -198.8250781198
|
||
2 ^3B1u -198.6029853617
|
||
3 ^3B1u -198.5797903925
|
||
1 ^1B2g -198.7890265507
|
||
2 ^1B2g -198.6696581101
|
||
3 ^1B2g -198.4870588986
|
||
1 ^3B2g -198.8279771453
|
||
2 ^3B2g -198.6838465425
|
||
3 ^3B2g -198.4927470857
|
||
1 ^1B3g -198.7890265507
|
||
2 ^1B3g -198.6696581101
|
||
3 ^1B3g -198.4870588986
|
||
1 ^3B3g -198.8279771453
|
||
2 ^3B3g -198.6838465425
|
||
3 ^3B3g -198.4927470857
|
||
1 ^1Au -198.5657168417
|
||
2 ^1Au -198.5638383522
|
||
3 ^1Au -198.3994843331
|
||
1 ^3Au -198.5797902826
|
||
2 ^3Au -198.5632339146
|
||
3 ^3Au -198.3959611565
|
||
|
||
|
||
Total SCF energy: -198.7592750635
|
||
Total RSTAR energy: -199.3130122034
|
||
Total CC3 energy: -199.3302708977
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.6441653 | 17.52863 | 141377.936 | 0.57 |
|
||
| ^1Ag | 2 | 0.6627086 | 18.03322 | 145447.729 | 1.65 |
|
||
| ^1Ag | 3 | 0.8844632 | 24.06747 | 194117.228 | 95.29 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.8323340 | 22.64896 | 182676.193 | 98.79 |
|
||
| ^3Ag | 2 | 0.8663328 | 23.57412 | 190138.075 | 98.55 |
|
||
| ^3Ag | 3 | 0.9100312 | 24.76321 | 199728.753 | 98.50 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.3084563 | 8.39352 | 67698.332 | 95.21 |
|
||
| ^1B3u | 2 | 0.7296872 | 19.85580 | 160147.822 | 93.82 |
|
||
| ^1B3u | 3 | 0.8713945 | 23.71185 | 191248.984 | 90.36 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.2532503 | 6.89129 | 55582.006 | 98.68 |
|
||
| ^3B3u | 2 | 0.7138315 | 19.42434 | 156667.910 | 98.01 |
|
||
| ^3B3u | 3 | 0.8515312 | 23.17134 | 186889.494 | 96.62 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.3084563 | 8.39352 | 67698.332 | 95.21 |
|
||
| ^1B2u | 2 | 0.7296872 | 19.85580 | 160147.822 | 93.82 |
|
||
| ^1B2u | 3 | 0.8713945 | 23.71185 | 191248.984 | 90.36 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.2532503 | 6.89129 | 55582.006 | 98.68 |
|
||
| ^3B2u | 2 | 0.7138315 | 19.42434 | 156667.910 | 98.01 |
|
||
| ^3B2u | 3 | 0.8515312 | 23.17134 | 186889.494 | 96.62 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.6441653 | 17.52863 | 141377.939 | 0.34 |
|
||
| ^1B1g | 2 | 0.8844634 | 24.06747 | 194117.270 | 94.61 |
|
||
| ^1B1g | 3 | 0.8846659 | 24.07298 | 194161.719 | 95.31 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.6154858 | 16.74822 | 135083.509 | 1.11 |
|
||
| ^3B1g | 2 | 0.8663351 | 23.57418 | 190138.579 | 98.55 |
|
||
| ^3B1g | 3 | 0.8850286 | 24.08285 | 194241.319 | 98.22 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.6709318 | 18.25698 | 147252.510 | 95.13 |
|
||
| ^1B1u | 2 | 0.7481580 | 20.35841 | 164201.691 | 94.72 |
|
||
| ^1B1u | 3 | 0.8288074 | 22.55300 | 181902.192 | 93.68 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.4891553 | 13.31059 | 107357.186 | 99.26 |
|
||
| ^3B1u | 2 | 0.7109074 | 19.34477 | 156026.131 | 97.78 |
|
||
| ^3B1u | 3 | 0.7321190 | 19.92197 | 160681.545 | 96.24 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.5167067 | 14.06030 | 113404.009 | 88.81 |
|
||
| ^1B2g | 2 | 0.6433514 | 17.50648 | 141199.302 | 94.45 |
|
||
| ^1B2g | 3 | 0.8261051 | 22.47946 | 181309.118 | 94.13 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.4811750 | 13.09344 | 105605.703 | 97.77 |
|
||
| ^3B2g | 2 | 0.6299509 | 17.14183 | 138258.229 | 98.20 |
|
||
| ^3B2g | 3 | 0.8208757 | 22.33716 | 180161.395 | 97.91 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.5167067 | 14.06030 | 113404.009 | 88.81 |
|
||
| ^1B3g | 2 | 0.6433514 | 17.50648 | 141199.302 | 94.45 |
|
||
| ^1B3g | 3 | 0.8261051 | 22.47946 | 181309.118 | 94.13 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.4811750 | 13.09344 | 105605.703 | 97.77 |
|
||
| ^3B3g | 2 | 0.6299509 | 17.14183 | 138258.229 | 98.20 |
|
||
| ^3B3g | 3 | 0.8208757 | 22.33716 | 180161.395 | 97.91 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.7446969 | 20.26423 | 163442.084 | 72.48 |
|
||
| ^1Au | 2 | 0.7481567 | 20.35838 | 164201.412 | 94.71 |
|
||
| ^1Au | 3 | 0.7688736 | 20.92212 | 168748.257 | 26.99 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.7321223 | 19.92206 | 160682.268 | 96.24 |
|
||
| ^3Au | 2 | 0.7506494 | 20.42621 | 164748.491 | 98.12 |
|
||
| ^3Au | 3 | 0.7698639 | 20.94906 | 168965.593 | 28.04 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -198.6861056161
|
||
2 ^1Ag -198.6675622747
|
||
3 ^1Ag -198.4458077188
|
||
1 ^3Ag -198.4979369118
|
||
2 ^3Ag -198.4639380740
|
||
3 ^3Ag -198.4202397303
|
||
1 ^1B3u -199.0218145994
|
||
2 ^1B3u -198.6005837235
|
||
3 ^1B3u -198.4588764039
|
||
1 ^3B3u -199.0770206412
|
||
2 ^3B3u -198.6164393715
|
||
3 ^3B3u -198.4787396995
|
||
1 ^1B2u -199.0218145994
|
||
2 ^1B2u -198.6005837235
|
||
3 ^1B2u -198.4588764039
|
||
1 ^3B2u -199.0770206412
|
||
2 ^3B2u -198.6164393715
|
||
3 ^3B2u -198.4787396995
|
||
1 ^1B1g -198.6861056030
|
||
2 ^1B1g -198.4458075271
|
||
3 ^1B1g -198.4456050066
|
||
1 ^3B1g -198.7147851388
|
||
2 ^3B1g -198.4639357773
|
||
3 ^3B1g -198.4452423219
|
||
1 ^1B1u -198.6593390886
|
||
2 ^1B1u -198.5821129370
|
||
3 ^1B1u -198.5014635191
|
||
1 ^3B1u -198.8411155623
|
||
2 ^3B1u -198.6193635305
|
||
3 ^3B1u -198.5981519014
|
||
1 ^1B2g -198.8135642087
|
||
2 ^1B2g -198.6869195325
|
||
3 ^1B2g -198.5041657663
|
||
1 ^3B2g -198.8490959078
|
||
2 ^3B2g -198.7003200469
|
||
3 ^3B2g -198.5093951748
|
||
1 ^1B3g -198.8135642087
|
||
2 ^1B3g -198.6869195325
|
||
3 ^1B3g -198.5041657663
|
||
1 ^3B3g -198.8490959078
|
||
2 ^3B3g -198.7003200469
|
||
3 ^3B3g -198.5093951748
|
||
1 ^1Au -198.5855739607
|
||
2 ^1Au -198.5821142097
|
||
3 ^1Au -198.5613972583
|
||
1 ^3Au -198.5981486099
|
||
2 ^3Au -198.5796215333
|
||
3 ^3Au -198.5604070019
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 82148.458 20631.778
|
||
|
||
|
||
Date and time (Linux) : Thu Jan 23 01:49:32 2020
|
||
Host name : nazare063.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 22 hours 49 minutes 12 seconds
|
||
Total wall time used in DALTON: 5 hours 43 minutes 53 seconds
|
||
|
||
|
||
Date and time (Linux) : Thu Jan 23 01:49:32 2020
|
||
Host name : nazare063.cluster
|