15701 lines
644 KiB
Plaintext
15701 lines
644 KiB
Plaintext
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************************************************************************
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*************** Dalton - An Electronic Structure Program ***************
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************************************************************************
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This is output from DALTON release Dalton2017.alpha (2017)
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( Web site: http://daltonprogram.org )
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----------------------------------------------------------------------------
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NOTE:
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|
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Dalton is an experimental code for the evaluation of molecular
|
||
properties using (MC)SCF, DFT, CI, and CC wave functions.
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||
The authors accept no responsibility for the performance of
|
||
the code or for the correctness of the results.
|
||
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The code (in whole or part) is provided under a licence and
|
||
is not to be reproduced for further distribution without
|
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the written permission of the authors or their representatives.
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See the home page "http://daltonprogram.org" for further information.
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|
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If results obtained with this code are published,
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the appropriate citations would be both of:
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K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
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||
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
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||
P. Dahle, E. K. Dalskov, U. Ekstroem,
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||
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
|
||
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
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||
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
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||
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
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||
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
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||
P. Joergensen, J. Kauczor, S. Kirpekar,
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||
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
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J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
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||
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
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C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
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J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
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T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
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T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
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A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
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B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
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||
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
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E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
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O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
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and H. Agren,
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"The Dalton quantum chemistry program system",
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WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
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and
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Dalton, a Molecular Electronic Structure Program,
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Release Dalton2017.alpha (2017), see http://daltonprogram.org
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----------------------------------------------------------------------------
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Authors in alphabetical order (major contribution(s) in parenthesis):
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Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
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Celestino Angeli, University of Ferrara, Italy (NEVPT2)
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||
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
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||
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
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||
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
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||
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
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Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
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||
Ove Christiansen, Aarhus University, Denmark (CC module)
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||
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
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||
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
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Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
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Paal Dahle, University of Oslo, Norway (Parallelization)
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Erik K. Dalskov, UNI-C, Denmark (SOPPA)
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Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
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Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
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||
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
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Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
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||
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
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||
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
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||
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
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||
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
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||
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
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||
Kasper Hald, Aarhus University, Denmark (CC module)
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Asger Halkier, Aarhus University, Denmark (CC module)
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Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
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Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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||
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
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||
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
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||
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
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||
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
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||
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
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||
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
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||
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
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||
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
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||
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
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||
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
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||
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
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||
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
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||
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
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||
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
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||
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
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||
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
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||
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
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||
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
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||
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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||
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
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||
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
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Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
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||
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
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||
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
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||
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
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||
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
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||
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
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||
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
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||
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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||
Anders Osted, Copenhagen University, Denmark (QM/MM)
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||
Martin J. Packer, University of Sheffield, UK (SOPPA)
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||
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
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||
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
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Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
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||
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
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||
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
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||
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
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||
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
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||
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
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||
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
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||
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
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||
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
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||
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
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||
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
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||
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
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||
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
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||
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
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||
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
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||
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
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||
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
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||
David P. Tew, University of Bristol, England (CCSD(R12))
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||
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
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||
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
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||
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
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--------------------------------------------------------------------------------
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Date and time (Linux) : Wed Oct 9 10:07:58 2019
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Host name : nazare090.cluster
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* Work memory size : 6400000000 = 47.684 gigabytes.
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* Directories for basis set searches:
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1) /home/CEISAM/jacquemin-d/TITOU/F2/TZ
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2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
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||
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Compilation information
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-----------------------
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Who compiled | blondel-a
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Host | jaws.cluster
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||
System | Linux-3.10.0-862.9.1.el7.x86_64
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||
CMake generator | Unix Makefiles
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||
Processor | x86_64
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||
64-bit integers | ON
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||
MPI | OFF
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||
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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||
| ibraries_2018.3.222/linux/bin/intel64/ifort
|
||
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
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||
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
||
| ibraries_2018.3.222/linux/bin/intel64/icc
|
||
C compiler version | icc (ICC) 18.0.3 20180410
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||
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
||
| ibraries_2018.3.222/linux/bin/intel64/icpc
|
||
C++ compiler version | icpc (ICC) 18.0.3 20180410
|
||
Static linking | ON
|
||
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
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||
Git branch | master
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||
Configuration time | 2018-07-26 15:11:23.544354
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||
|
||
|
||
Content of the .dal input file
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||
----------------------------------
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||
|
||
**DALTON INPUT
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||
.RUN WAVE FUNCTIONS
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||
**INTEGRALS
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||
.DIPLEN
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||
.DEROVL
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||
.DERHAM
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||
**WAVE FUNCTIONS
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||
.CC
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||
*CC INP
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||
.CC2
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||
.CCSD
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||
.CC3
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||
*CCEXCI
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||
.NCCEXCI
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||
3 3 3 3 3 3 3 3
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3 3 3 3 3 3 3 3
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||
**END OF DALTON INPUT
|
||
|
||
|
||
Content of the .mol file
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||
----------------------------
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||
|
||
BASIS
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||
cc-pVTZ
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||
N2/Scan
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Dalton Run w/o symmetry
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||
AtomTypes=1 Charge=0 Cartesian
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||
Charge=9.0 Atoms=2
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||
F 0.0000000 0.0000000000 0.000
|
||
F 0.00000000 0.0000000000 1.800
|
||
|
||
|
||
*******************************************************************
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||
*********** 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)
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||
Wave function sections will be executed (SIRIUS module)
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||
--------------------------------------------------------------------------------
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||
|
||
|
||
****************************************************************************
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*************** Output of molecule and basis set information ***************
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****************************************************************************
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The two title cards from your ".mol" input:
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------------------------------------------------------------------------
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1: 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-pVTZ"
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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.
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|
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Symmetry class found: D(oo,h)
|
||
|
||
Symmetry Independent Centres
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||
----------------------------
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||
9 : 0.00000000 0.00000000 0.90000000 Isotope 1
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||
|
||
The following elements were found: X Y Z
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||
|
||
|
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SYMGRP: Point group information
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||
-------------------------------
|
||
|
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@ Full point group is: D(oo,h)
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||
@ Represented as: D2h
|
||
|
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@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
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||
|
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* The point group was generated by:
|
||
|
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Reflection in the yz-plane
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||
Reflection in the xz-plane
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||
Reflection in the xy-plane
|
||
|
||
* Group multiplication table
|
||
|
||
| E C2z C2y C2x i Oxy Oxz Oyz
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||
-----+----------------------------------------
|
||
E | E C2z C2y C2x i Oxy Oxz Oyz
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||
C2z | C2z E C2x C2y Oxy i Oyz Oxz
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||
C2y | C2y C2x E C2z Oxz Oyz i Oxy
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||
C2x | C2x C2y C2z E Oyz Oxz Oxy i
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||
i | i Oxy Oxz Oyz E C2z C2y C2x
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||
Oxy | Oxy i Oyz Oxz C2z E C2x C2y
|
||
Oxz | Oxz Oyz i Oxy C2y C2x E C2z
|
||
Oyz | Oyz Oxz Oxy i C2x C2y C2z E
|
||
|
||
* Character table
|
||
|
||
| E C2z C2y C2x i Oxy Oxz Oyz
|
||
-----+----------------------------------------
|
||
Ag | 1 1 1 1 1 1 1 1
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||
B3u | 1 -1 -1 1 -1 1 1 -1
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||
B2u | 1 -1 1 -1 -1 1 -1 1
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||
B1g | 1 1 -1 -1 1 1 -1 -1
|
||
B1u | 1 1 -1 -1 -1 -1 1 1
|
||
B2g | 1 -1 1 -1 1 -1 1 -1
|
||
B3g | 1 -1 -1 1 1 -1 -1 1
|
||
Au | 1 1 1 1 -1 -1 -1 -1
|
||
|
||
* Direct product table
|
||
|
||
| Ag B3u B2u B1g B1u B2g B3g Au
|
||
-----+----------------------------------------
|
||
Ag | Ag B3u B2u B1g B1u B2g B3g Au
|
||
B3u | B3u Ag B1g B2u B2g B1u Au B3g
|
||
B2u | B2u B1g Ag B3u B3g Au B1u B2g
|
||
B1g | B1g B2u B3u Ag Au B3g B2g B1u
|
||
B1u | B1u B2g B3g Au Ag B3u B2u B1g
|
||
B2g | B2g B1u Au B3g B3u Ag B1g B2u
|
||
B3g | B3g Au B1u B2g B2u B1g Ag B3u
|
||
Au | Au B3g B2g B1u B1g B2u B3u Ag
|
||
|
||
|
||
Isotopic Masses
|
||
---------------
|
||
|
||
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-pVTZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
F 2 9.0000 47 35 [10s5p2d1f|4s3p2d1f]
|
||
----------------------------------------------------------------------
|
||
total: 2 18.0000 94 70
|
||
----------------------------------------------------------------------
|
||
Cartesian basis used.
|
||
(Note that d, f, ... atomic GTOs are not all normalized.)
|
||
|
||
Threshold for neglecting AO integrals: 1.00D-12
|
||
|
||
|
||
Cartesian Coordinates (a.u.)
|
||
----------------------------
|
||
|
||
Total number of coordinates: 6
|
||
F / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 0.9000000000
|
||
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.9000000000
|
||
|
||
|
||
Symmetry Coordinates
|
||
--------------------
|
||
|
||
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 F z [ 3 - 6 ]/2
|
||
|
||
Symmetry B3u ( 2)
|
||
|
||
2 F x [ 1 + 4 ]/2
|
||
|
||
Symmetry B2u ( 3)
|
||
|
||
3 F y [ 2 + 5 ]/2
|
||
|
||
Symmetry B1u ( 5)
|
||
|
||
4 F z [ 3 + 6 ]/2
|
||
|
||
Symmetry B2g ( 6)
|
||
|
||
5 F x [ 1 - 4 ]/2
|
||
|
||
Symmetry B3g ( 7)
|
||
|
||
6 F y [ 2 - 5 ]/2
|
||
|
||
|
||
Interatomic separations (in Angstrom):
|
||
--------------------------------------
|
||
|
||
F _1 F _2
|
||
------ ------
|
||
F _1: 0.000000
|
||
F _2: 0.952519 0.000000
|
||
|
||
|
||
Max interatomic separation is 0.9525 Angstrom ( 1.8000 Bohr)
|
||
between atoms 2 and 1, "F _2" and "F _1".
|
||
|
||
Min YX interatomic separation is 0.9525 Angstrom ( 1.8000 Bohr)
|
||
|
||
@ WARNING: Number of short HX and YX bond lengths: 0 1
|
||
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
|
||
@ WARNING: but "Angstrom" was not specified in .mol file
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: F _2 F _1 0.952519
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 8.618553 0.000000 1.000000 0.000000
|
||
IC 8.618553 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 58638.50 MHz ( 1.955970 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 45.000000000000 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 16 8 8 3 16 8 8 3
|
||
|
||
|
||
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 pz 13 - 14
|
||
6 F pz 19 - 20
|
||
7 F pz 25 - 26
|
||
8 F dxx 27 + 28
|
||
9 F dyy 33 + 34
|
||
10 F dzz 37 + 38
|
||
11 F dxx 39 + 40
|
||
12 F dyy 45 + 46
|
||
13 F dzz 49 + 50
|
||
14 F fxxz 55 - 56
|
||
15 F fyyz 65 - 66
|
||
16 F fzzz 69 - 70
|
||
|
||
|
||
Symmetry B3u( 2)
|
||
|
||
17 F px 9 + 10
|
||
18 F px 15 + 16
|
||
19 F px 21 + 22
|
||
20 F dxz 31 - 32
|
||
21 F dxz 43 - 44
|
||
22 F fxxx 51 + 52
|
||
23 F fxyy 57 + 58
|
||
24 F fxzz 61 + 62
|
||
|
||
|
||
Symmetry B2u( 3)
|
||
|
||
25 F py 11 + 12
|
||
26 F py 17 + 18
|
||
27 F py 23 + 24
|
||
28 F dyz 35 - 36
|
||
29 F dyz 47 - 48
|
||
30 F fxxy 53 + 54
|
||
31 F fyyy 63 + 64
|
||
32 F fyzz 67 + 68
|
||
|
||
|
||
Symmetry B1g( 4)
|
||
|
||
33 F dxy 29 + 30
|
||
34 F dxy 41 + 42
|
||
35 F fxyz 59 - 60
|
||
|
||
|
||
Symmetry B1u( 5)
|
||
|
||
36 F s 1 - 2
|
||
37 F s 3 - 4
|
||
38 F s 5 - 6
|
||
39 F s 7 - 8
|
||
40 F pz 13 + 14
|
||
41 F pz 19 + 20
|
||
42 F pz 25 + 26
|
||
43 F dxx 27 - 28
|
||
44 F dyy 33 - 34
|
||
45 F dzz 37 - 38
|
||
46 F dxx 39 - 40
|
||
47 F dyy 45 - 46
|
||
48 F dzz 49 - 50
|
||
49 F fxxz 55 + 56
|
||
50 F fyyz 65 + 66
|
||
51 F fzzz 69 + 70
|
||
|
||
|
||
Symmetry B2g( 6)
|
||
|
||
52 F px 9 - 10
|
||
53 F px 15 - 16
|
||
54 F px 21 - 22
|
||
55 F dxz 31 + 32
|
||
56 F dxz 43 + 44
|
||
57 F fxxx 51 - 52
|
||
58 F fxyy 57 - 58
|
||
59 F fxzz 61 - 62
|
||
|
||
|
||
Symmetry B3g( 7)
|
||
|
||
60 F py 11 - 12
|
||
61 F py 17 - 18
|
||
62 F py 23 - 24
|
||
63 F dyz 35 + 36
|
||
64 F dyz 47 + 48
|
||
65 F fxxy 53 - 54
|
||
66 F fyyy 63 - 64
|
||
67 F fyzz 67 - 68
|
||
|
||
|
||
Symmetry Au ( 8)
|
||
|
||
68 F dxy 29 - 30
|
||
69 F dxy 41 - 42
|
||
70 F fxyz 59 + 60
|
||
|
||
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: 405067 ( 13.1% )
|
||
HERMIT - Megabytes written: 4.644
|
||
|
||
Time used in TWOINT is 0.39 seconds
|
||
Total CPU time used in HERMIT: 0.41 seconds
|
||
Total wall time used in HERMIT: 0.12 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
|
||
-26.413340 -2.104435 -0.721991
|
||
|
||
Huckel EHT eigenvalues for symmetry : 2
|
||
-0.891598
|
||
|
||
Huckel EHT eigenvalues for symmetry : 3
|
||
-0.891598
|
||
|
||
Huckel EHT eigenvalues for symmetry : 5
|
||
-26.409850 -1.326934 -0.393848
|
||
|
||
Huckel EHT eigenvalues for symmetry : 6
|
||
-0.568402
|
||
|
||
Huckel EHT eigenvalues for symmetry : 7
|
||
-0.568402
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 10:07:58 2019
|
||
Host name : nazare090.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 70 | 16 8 8 3 16 8 8 3
|
||
@ Number of basis functions 70 | 16 8 8 3 16 8 8 3
|
||
|
||
** 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
|
||
-Excitation energies calculated
|
||
|
||
|
||
|
||
***********************************************
|
||
***** DIIS acceleration of SCF iterations *****
|
||
***********************************************
|
||
|
||
C1-DIIS algorithm; max error vectors = 8
|
||
|
||
Automatic occupation of symmetries with 18 electrons.
|
||
|
||
Iter Total energy Error norm Delta(E) SCF occupation
|
||
-----------------------------------------------------------------------------
|
||
|
||
Calculating AOSUPINT
|
||
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
||
Threshold for discarding integrals : 1.00D-12 )
|
||
@ 1 -197.901865046 4.18D+00 -1.98D+02 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.986172
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -198.376197059 9.79D-01 -4.74D-01 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.980863
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -198.407470441 2.59D-01 -3.13D-02 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.989280
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -198.410112586 5.71D-02 -2.64D-03 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.986574
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -198.410269815 5.92D-03 -1.57D-04 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.987081
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -198.410271442 6.37D-04 -1.63D-06 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.987031
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -198.410271461 6.34D-05 -2.00D-08 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.987035
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -198.410271462 4.95D-06 -2.62D-10 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.987035
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -198.410271462 4.09D-07 -1.19D-12 3 1 1 0 2 1 1 0
|
||
|
||
@ *** DIIS converged in 9 iterations !
|
||
@ Converged SCF energy, gradient: -198.410271461733 4.09D-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 -26.37593886 -2.25738915 -0.95119599 0.68906527 0.84084213
|
||
1.88533294 2.80257058 3.39073768 4.55919495 6.57774039
|
||
7.56289412 8.69607961 9.20223723 11.28063819 14.00450516
|
||
22.13463928
|
||
|
||
2 B3u -1.02399357 0.77849186 2.12701671 3.77049924 6.71743074
|
||
7.03253556 8.81600250 9.37708232
|
||
|
||
3 B2u -1.02399357 0.77849186 2.12701671 3.77049924 6.71743074
|
||
7.03253556 8.81600250 9.37708232
|
||
|
||
4 B1g 1.88533294 6.57774039 8.69607961
|
||
|
||
5 B1u -26.37436406 -1.32003161 0.56402451 1.07419753 1.42175598
|
||
2.55509202 3.04827557 3.68450268 7.37281501 7.86511390
|
||
8.51609473 9.01878551 10.89879547 14.28177007 21.46358035
|
||
23.28848157
|
||
|
||
6 B2g -0.49412957 0.96628182 3.26983280 4.43051917 7.55495487
|
||
8.83025969 9.52967696 10.76884694
|
||
|
||
7 B3g -0.49412957 0.96628182 3.26983280 4.43051917 7.55495487
|
||
8.83025969 9.52967696 10.76884694
|
||
|
||
8 Au 2.55509202 8.51609473 9.01878551
|
||
|
||
E(LUMO) : 0.56402451 au (symmetry 5)
|
||
- E(HOMO) : -0.49412957 au (symmetry 6)
|
||
------------------------------------------
|
||
gap : 1.05815408 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.165 0.033
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -198.410271461733
|
||
@ Nuclear repulsion: 45.000000000000
|
||
@ Electronic energy: -243.410271461733
|
||
|
||
@ Final gradient norm: 0.000000409145
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 10:07:58 2019
|
||
Host name : nazare090.cluster
|
||
|
||
|
||
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
||
|
||
File label for MO orbitals: 9Oct19 FOCKDIIS
|
||
|
||
(Only coefficients > 0.0100 are printed.)
|
||
|
||
Molecular orbitals for symmetry species 1 (Ag )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :s 0.7035 -0.0138 0.0077 0.0388 -0.0338 0.0000 -0.2394
|
||
2 F :s -0.0107 0.6052 0.2767 -0.1796 -0.0846 -0.0000 -1.1435
|
||
3 F :s 0.0046 -0.0037 -0.0154 -0.5144 -0.0234 0.0000 0.6354
|
||
4 F :s 0.0009 -0.1102 0.1816 1.9634 -0.1433 -0.0000 -0.9203
|
||
5 F :pz -0.0055 -0.3008 0.6667 -0.1444 0.0675 -0.0000 0.4497
|
||
6 F :pz 0.0033 0.0405 -0.0252 -0.0903 0.7605 0.0000 -1.1328
|
||
7 F :pz 0.0018 0.0817 -0.0832 0.0028 -1.2144 -0.0000 0.6194
|
||
8 F :dxx 0.0008 -0.0029 0.0023 -0.0494 0.0080 -0.0019 0.0815
|
||
9 F :dyy 0.0008 -0.0029 0.0023 -0.0494 0.0080 0.0019 0.0815
|
||
10 F :dzz 0.0010 0.0109 -0.0126 -0.0571 -0.0180 0.0000 0.0706
|
||
11 F :dxx 0.0016 -0.0056 -0.0036 -0.3682 -0.0279 0.3158 0.7148
|
||
12 F :dyy 0.0016 -0.0056 -0.0036 -0.3682 -0.0279 -0.3158 0.7148
|
||
13 F :dzz 0.0012 0.0141 -0.0271 -0.3844 -0.0194 0.0000 0.0862
|
||
14 F :fxxz -0.0001 0.0004 -0.0023 -0.0005 -0.0553 -0.0080 0.0693
|
||
15 F :fyyz -0.0001 0.0004 -0.0023 -0.0005 -0.0553 0.0080 0.0693
|
||
16 F :fzzz 0.0000 -0.0055 0.0039 0.0087 -0.0497 -0.0000 0.0742
|
||
|
||
Orbital 8 9 10 11 12 13
|
||
1 F :s -0.6397 -0.2331 0.0000 -0.0937 0.0000 0.1298
|
||
2 F :s -2.8355 -0.9764 -0.0000 -0.5577 0.0000 0.3888
|
||
3 F :s 0.7159 -0.0111 0.0000 0.1738 -0.0000 -0.2882
|
||
4 F :s -0.1741 0.4977 -0.0000 -0.1667 0.0000 0.0105
|
||
5 F :pz -0.8809 2.2716 -0.0000 0.8006 0.0000 0.2331
|
||
6 F :pz 1.6202 -3.4508 0.0000 -0.3824 -0.0000 -3.6166
|
||
7 F :pz -0.1876 -0.3740 -0.0000 -0.0929 0.0000 0.4985
|
||
8 F :dxx 0.1114 0.0192 -0.0248 -0.1249 0.4067 -0.1266
|
||
9 F :dyy 0.1114 0.0192 0.0248 -0.1249 -0.4067 -0.1266
|
||
10 F :dzz 0.1080 0.0139 0.0000 0.3595 -0.0000 0.1503
|
||
11 F :dxx 0.4704 -0.0671 0.0630 0.2700 -0.1792 -0.0259
|
||
12 F :dyy 0.4704 -0.0671 -0.0630 0.2700 0.1792 -0.0259
|
||
13 F :dzz 0.8186 0.3565 0.0000 -0.0552 -0.0000 -0.0510
|
||
14 F :fxxz -0.1112 0.2055 0.3211 0.0859 0.0137 0.6055
|
||
15 F :fyyz -0.1112 0.2055 -0.3211 0.0859 -0.0137 0.6055
|
||
16 F :fzzz -0.1027 0.2986 -0.0000 -0.1309 0.0000 0.5371
|
||
|
||
Molecular orbitals for symmetry species 2 (B3u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :px 0.6715 -0.1708 0.1992 -2.4419 0.2118 -0.0000 0.0267
|
||
2 F :px 0.0004 -0.8557 0.1694 3.9719 0.3441 0.0000 3.1298
|
||
3 F :px -0.0707 0.8314 -0.1311 0.2537 -0.1578 0.0000 -0.3872
|
||
4 F :dxz -0.0133 0.0078 0.0154 0.0168 0.3171 -0.0000 -0.1216
|
||
5 F :dxz -0.0293 0.0401 0.6052 0.0951 -0.2206 0.0000 0.0845
|
||
6 F :fxxx -0.0010 0.0608 -0.0096 -0.2880 0.0096 -0.1412 -0.5541
|
||
7 F :fxyy -0.0010 0.0608 -0.0096 -0.2880 0.0096 0.4236 -0.5541
|
||
8 F :fxzz 0.0061 0.0579 -0.0013 -0.3067 -0.4115 -0.0000 -0.4461
|
||
|
||
Orbital 8
|
||
1 F :px -0.0318
|
||
2 F :px 0.1582
|
||
4 F :dxz 0.7747
|
||
5 F :dxz -0.3732
|
||
6 F :fxxx -0.0984
|
||
7 F :fxyy -0.0984
|
||
8 F :fxzz 0.1685
|
||
|
||
Molecular orbitals for symmetry species 3 (B2u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :py 0.6715 -0.1708 0.1992 -2.4419 0.2118 0.0000 0.0267
|
||
2 F :py 0.0004 -0.8557 0.1694 3.9719 0.3441 -0.0000 3.1298
|
||
3 F :py -0.0707 0.8314 -0.1311 0.2537 -0.1578 0.0000 -0.3872
|
||
4 F :dyz -0.0133 0.0078 0.0154 0.0168 0.3171 -0.0000 -0.1216
|
||
5 F :dyz -0.0293 0.0401 0.6052 0.0951 -0.2206 0.0000 0.0845
|
||
6 F :fxxy -0.0010 0.0608 -0.0096 -0.2880 0.0096 0.4236 -0.5541
|
||
7 F :fyyy -0.0010 0.0608 -0.0096 -0.2880 0.0096 -0.1412 -0.5541
|
||
8 F :fyzz 0.0061 0.0579 -0.0013 -0.3067 -0.4115 0.0000 -0.4461
|
||
|
||
Orbital 8
|
||
1 F :py -0.0318
|
||
2 F :py 0.1582
|
||
4 F :dyz 0.7747
|
||
5 F :dyz -0.3732
|
||
6 F :fxxy -0.0984
|
||
7 F :fyyy -0.0984
|
||
8 F :fyzz 0.1685
|
||
|
||
Molecular orbitals for symmetry species 4 (B1g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 F :dxy -0.0038 -0.0497 0.8133
|
||
2 F :dxy 0.6317 0.1259 -0.3584
|
||
3 F :fxyz -0.0159 0.6422 0.0274
|
||
|
||
Molecular orbitals for symmetry species 5 (B1u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :s 0.7024 0.0047 -0.0168 -0.0166 -0.1011 0.0000 0.0676
|
||
2 F :s -0.0149 0.6932 -0.3973 0.1203 -0.7155 0.0000 0.1065
|
||
3 F :s 0.0051 0.0003 0.0386 -0.2854 -0.9219 0.0000 0.5460
|
||
4 F :s -0.0018 0.0937 -3.3852 1.7670 11.0034 -0.0000 0.7223
|
||
5 F :pz -0.0056 0.2476 0.1835 -0.7955 0.3809 0.0000 -0.9565
|
||
6 F :pz 0.0087 -0.0289 0.0859 -0.1507 -0.3909 -0.0000 -0.7095
|
||
7 F :pz 0.0034 -0.0535 2.2864 0.2375 -3.9285 0.0000 -0.7257
|
||
8 F :dxx 0.0009 0.0019 -0.0022 -0.0206 -0.0727 -0.0022 0.0472
|
||
9 F :dyy 0.0009 0.0019 -0.0022 -0.0206 -0.0727 0.0022 0.0472
|
||
10 F :dzz 0.0009 -0.0027 0.0111 -0.0299 -0.0675 -0.0000 0.0355
|
||
11 F :dxx 0.0019 0.0052 0.0579 -0.1639 -0.7462 0.4092 0.1780
|
||
12 F :dyy 0.0019 0.0052 0.0579 -0.1639 -0.7462 -0.4092 0.1780
|
||
13 F :dzz 0.0001 -0.0052 -0.1111 -0.3989 -0.4277 0.0000 1.4176
|
||
14 F :fxxz -0.0003 0.0004 0.0048 0.0133 0.0283 0.0020 -0.0270
|
||
15 F :fyyz -0.0003 0.0004 0.0048 0.0133 0.0283 -0.0020 -0.0270
|
||
16 F :fzzz -0.0002 0.0016 0.0237 0.0278 -0.0236 0.0000 -0.0976
|
||
|
||
Orbital 8 9 10 11 12
|
||
1 F :s 0.4458 -0.0243 -0.1845 -0.0000 0.0000
|
||
2 F :s 2.2396 -0.0951 -0.8742 -0.0000 0.0000
|
||
3 F :s -1.3285 -0.8255 -0.1571 -0.0000 0.0000
|
||
4 F :s 7.1034 0.4581 -1.4028 0.0000 -0.0000
|
||
5 F :pz -0.2379 -2.4510 -0.4792 -0.0000 0.0000
|
||
6 F :pz 0.3535 5.6891 0.2727 0.0000 -0.0000
|
||
7 F :pz -2.1435 0.8608 1.1257 -0.0000 0.0000
|
||
8 F :dxx -0.1423 -0.0522 -0.1199 0.2027 -0.3628
|
||
9 F :dyy -0.1423 -0.0522 -0.1199 -0.2027 0.3628
|
||
10 F :dzz -0.1305 -0.0440 0.1779 0.0000 -0.0000
|
||
11 F :dxx -1.2590 -0.3795 0.1730 -0.0381 0.2668
|
||
12 F :dyy -1.2590 -0.3795 0.1730 0.0381 -0.2668
|
||
13 F :dzz -0.8293 -1.3794 -0.8691 -0.0000 0.0000
|
||
14 F :fxxz -0.0205 -0.0172 0.1005 -0.3500 -0.2235
|
||
15 F :fyyz -0.0205 -0.0172 0.1005 0.3500 0.2235
|
||
16 F :fzzz -0.0243 -0.3212 0.4612 -0.0000 0.0000
|
||
|
||
Molecular orbitals for symmetry species 6 (B2g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :px 0.7724 -0.2245 -0.8105 -2.4983 0.0000 -0.0730 -0.4606
|
||
2 F :px 0.0080 -0.8542 0.9114 4.5779 0.0000 -1.8256 3.9336
|
||
3 F :px 0.1063 1.6009 -0.5620 0.1864 -0.0000 0.6276 -0.2249
|
||
4 F :dxz 0.0027 0.0145 -0.0182 0.0097 -0.0000 0.6386 0.5366
|
||
5 F :dxz 0.0022 -0.0514 1.2010 -0.7132 0.0000 -0.6806 -0.8058
|
||
6 F :fxxx 0.0007 0.0570 -0.0742 -0.2956 -0.1477 0.3081 -0.5467
|
||
7 F :fxyy 0.0007 0.0570 -0.0742 -0.2956 0.4431 0.3081 -0.5467
|
||
8 F :fxzz 0.0010 0.0632 -0.1047 -0.3326 0.0000 0.4706 -0.3970
|
||
|
||
Orbital 8
|
||
1 F :px 0.7952
|
||
2 F :px -1.9667
|
||
3 F :px -0.3070
|
||
4 F :dxz 0.1631
|
||
5 F :dxz 1.0510
|
||
6 F :fxxx 0.2650
|
||
7 F :fxyy 0.2650
|
||
8 F :fxzz -0.6391
|
||
|
||
Molecular orbitals for symmetry species 7 (B3g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :py 0.7724 -0.2245 -0.8105 -2.4983 0.0000 -0.0730 -0.4606
|
||
2 F :py 0.0080 -0.8542 0.9114 4.5779 -0.0000 -1.8256 3.9336
|
||
3 F :py 0.1063 1.6009 -0.5620 0.1864 -0.0000 0.6276 -0.2249
|
||
4 F :dyz 0.0027 0.0145 -0.0182 0.0097 -0.0000 0.6386 0.5366
|
||
5 F :dyz 0.0022 -0.0514 1.2010 -0.7132 0.0000 -0.6806 -0.8058
|
||
6 F :fxxy 0.0007 0.0570 -0.0742 -0.2956 0.4431 0.3081 -0.5467
|
||
7 F :fyyy 0.0007 0.0570 -0.0742 -0.2956 -0.1477 0.3081 -0.5467
|
||
8 F :fyzz 0.0010 0.0632 -0.1047 -0.3326 0.0000 0.4706 -0.3970
|
||
|
||
Orbital 8
|
||
1 F :py 0.7952
|
||
2 F :py -1.9667
|
||
3 F :py -0.3070
|
||
4 F :dyz 0.1631
|
||
5 F :dyz 1.0510
|
||
6 F :fxxy 0.2650
|
||
7 F :fyyy 0.2650
|
||
8 F :fyzz -0.6391
|
||
|
||
Molecular orbitals for symmetry species 8 (Au )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 F :dxy -0.0044 -0.4054 -0.7256
|
||
2 F :dxy 0.8184 0.0762 0.5337
|
||
3 F :fxyz 0.0040 0.7000 -0.4469
|
||
|
||
Total CPU time used in SIRIUS : 0.21 seconds
|
||
Total wall time used in SIRIUS : 0.04 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 10:07:58 2019
|
||
Host name : nazare090.cluster
|
||
|
||
NOTE: 1 informational messages have been issued.
|
||
Check output, result, and error files for "INFO".
|
||
|
||
NOTE: 1 warnings have been issued.
|
||
Check output, result, and error files for "WARNING".
|
||
|
||
|
||
.---------------------------------------.
|
||
| End of Wave Function Section (SIRIUS) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
.------------------------------------------.
|
||
| Starting in Coupled Cluster Section (CC) |
|
||
`------------------------------------------'
|
||
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* START OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 95
|
||
Number of t2 amplitudes : 20492
|
||
Total number of amplitudes in ccsd : 20587
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -198.9247470283006862
|
||
Iter. 1: Coupled cluster CC2 energy : -198.9247197450040403
|
||
Iter. 2: Coupled cluster CC2 energy : -198.9268744578994301
|
||
Iter. 3: Coupled cluster CC2 energy : -198.9270203272260176
|
||
Iter. 4: Coupled cluster CC2 energy : -198.9269892413443586
|
||
Iter. 5: Coupled cluster CC2 energy : -198.9269896907308635
|
||
Iter. 6: Coupled cluster CC2 energy : -198.9269901571864523
|
||
Iter. 7: Coupled cluster CC2 energy : -198.9269901992339271
|
||
Iter. 8: Coupled cluster CC2 energy : -198.9269901922730526
|
||
|
||
CC2 energy converged to within 0.10D-07 is -198.926990192273
|
||
Final 2-norm of the CC vector function: 5.00416843D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -198.4102714617
|
||
|
||
Total MP2 energy: -198.9247470283
|
||
|
||
Total CC2 energy: -198.9269901923
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 20587
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 89
|
||
Start vector guessed from diagonal
|
||
... selected element no. 82
|
||
Start vector guessed from diagonal
|
||
... selected element no. 27
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.0149722366 27.6187994914
|
||
2 1.1012768786 29.9672682663
|
||
3 1.2060630005 32.8186436870
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -197.912017955714163
|
||
@@ 1 2 -197.825713313629649
|
||
@@ 1 3 -197.720927191809182
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.6188 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6383 %
|
||
|
||
Double Excitation Contribution : 2.3617 %
|
||
|
||
||T1||/||T2|| : 6.4298
|
||
|
||
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 | 82 | | 0.694047 |
|
||
| 7 7 | 1 1 | 89 | | -0.694047 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 6 2 | 1 1 1 1 | 82 40 | 3361 | -0.031524 |
|
||
| 7 3 7 3 | 1 1 1 1 | 89 47 | 3963 | 0.031524 |
|
||
| 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | -0.038633 |
|
||
| 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | 0.038633 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9841
|
||
|
||
Printed all single excitations greater than 0.197624
|
||
|
||
Printed all double excitations greater than 0.030736
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.9673 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8396 %
|
||
|
||
Double Excitation Contribution : 3.1604 %
|
||
|
||
||T1||/||T2|| : 5.5355
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 27 | | -0.221670 |
|
||
| 6 6 | 1 1 | 82 | | 0.650128 |
|
||
| 7 7 | 1 1 | 89 | | 0.650128 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | -0.038432 |
|
||
| 7 6 7 6 | 1 1 1 1 | 89 82 | 3998 | -0.062386 |
|
||
| 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | -0.038432 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9494
|
||
|
||
Printed all single excitations greater than 0.196814
|
||
|
||
Printed all double excitations greater than 0.035555
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.8186 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0795 %
|
||
|
||
Double Excitation Contribution : 2.9205 %
|
||
|
||
||T1||/||T2|| : 5.7654
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 27 | | 0.940870 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 6 1 | 1 1 1 3 | 82 27 | 3348 | -0.044977 |
|
||
| 7 1 7 1 | 1 1 1 3 | 89 27 | 3943 | -0.044977 |
|
||
| 1 5 5 1 | 1 2 2 3 | 70 30 | 12643 | -0.046989 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9442
|
||
|
||
Printed all single excitations greater than 0.197058
|
||
|
||
Printed all double excitations greater than 0.034179
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 41079
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 89
|
||
Start vector guessed from diagonal
|
||
... selected element no. 82
|
||
Start vector guessed from diagonal
|
||
... selected element no. 27
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9466951016 25.7608841388
|
||
2 0.9875858194 26.8735771708
|
||
3 1.1486983980 31.2576734490
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -197.980295090691243
|
||
@@ 1 2 -197.939404372918688
|
||
@@ 1 3 -197.778291794286190
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.7609 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3419 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3071 % / 0.3510 %
|
||
|
||
||T1||/||T2|| : 12.2862
|
||
|
||
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 | 82 | | 0.666092 |
|
||
| 7 7 | 1 1 | 89 | | 0.666092 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | -0.025431 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9423
|
||
|
||
|
||
Printed all single excitations greater than 0.199341
|
||
|
||
|
||
Printed all double excitations greater than 0.016225
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.8736 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1738 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2531 % / 0.5731 %
|
||
|
||
||T1||/||T2|| : 10.9560
|
||
|
||
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 | 82 | | -0.692766 |
|
||
| 7 7 | 1 1 | 89 | | 0.692766 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 89 82 | (-) 3998 | 0.030703 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9802
|
||
|
||
|
||
Printed all single excitations greater than 0.199172
|
||
|
||
|
||
Printed all double excitations greater than 0.018179
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.2577 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0224 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3239 % / 0.6537 %
|
||
|
||
||T1||/||T2|| : 10.0642
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 27 | | 0.957133 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 6 1 | 1 1 1 3 | 82 27 | (-) 3348 | -0.022299 |
|
||
| 7 1 7 1 | 1 1 1 3 | 89 27 | (-) 3943 | -0.022299 |
|
||
| 1 5 5 1 | 1 2 2 3 | 70 30 | (-) 12643 | 0.028846 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9581
|
||
|
||
|
||
Printed all single excitations greater than 0.199020
|
||
|
||
|
||
Printed all double excitations greater than 0.019775
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 18904
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 52
|
||
Start vector guessed from diagonal
|
||
... selected element no. 53
|
||
Start vector guessed from diagonal
|
||
... selected element no. 22
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6148722944 16.7315262425
|
||
2 0.9418028024 25.6277579051
|
||
3 1.2065455635 32.8317748940
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -198.312117897891966
|
||
@@ 2 2 -197.985187389912312
|
||
@@ 2 3 -197.720444628818967
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7315 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2064 %
|
||
|
||
Double Excitation Contribution : 2.7936 %
|
||
|
||
||T1||/||T2|| : 5.8988
|
||
|
||
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 | 52 | | 0.957660 |
|
||
| 5 6 | 2 1 | 53 | | -0.208466 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | -0.040544 |
|
||
| 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.047108 |
|
||
| 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | -0.041880 |
|
||
| 6 5 1 1 | 6 3 1 3 | 6 31 | 11430 | -0.042395 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9839
|
||
|
||
Printed all single excitations greater than 0.197187
|
||
|
||
Printed all double excitations greater than 0.033428
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.6278 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3746 %
|
||
|
||
Double Excitation Contribution : 2.6254 %
|
||
|
||
||T1||/||T2|| : 6.0901
|
||
|
||
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 | 52 | | 0.201065 |
|
||
| 5 6 | 2 1 | 53 | | 0.949776 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.046979 |
|
||
| 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | -0.039654 |
|
||
| 5 5 2 1 | 13 4 1 3 | 34 32 | 11526 | -0.038396 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9735
|
||
|
||
Printed all single excitations greater than 0.197357
|
||
|
||
Printed all double excitations greater than 0.032406
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.8318 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8236 %
|
||
|
||
Double Excitation Contribution : 4.1764 %
|
||
|
||
||T1||/||T2|| : 4.7900
|
||
|
||
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 | 22 | | 0.969078 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 3 1 | 3 5 1 3 | 37 31 | 2077 | -0.051824 |
|
||
| 6 1 5 1 | 7 5 1 3 | 44 31 | 2084 | -0.044525 |
|
||
| 5 1 6 1 | 12 4 1 3 | 63 30 | 2035 | -0.053504 |
|
||
| 6 1 1 5 | 3 6 1 2 | 3 75 | 14419 | -0.041726 |
|
||
| 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | -0.056439 |
|
||
| 2 1 5 5 | 5 6 2 2 | 50 75 | 14466 | -0.046308 |
|
||
| 1 1 6 5 | 6 5 1 2 | 58 74 | 14406 | -0.067202 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9789
|
||
|
||
Printed all single excitations greater than 0.195779
|
||
|
||
Printed all double excitations greater than 0.040872
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 37740
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 52
|
||
Start vector guessed from diagonal
|
||
... selected element no. 53
|
||
Start vector guessed from diagonal
|
||
... selected element no. 22
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5703970201 15.5212924652
|
||
2 0.8987312835 24.4557222578
|
||
3 1.1713891804 31.8751210479
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -198.356593172208193
|
||
@@ 2 2 -198.028258908738849
|
||
@@ 2 3 -197.755601011851013
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5213 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0992 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2887 % / 0.6122 %
|
||
|
||
||T1||/||T2|| : 10.4884
|
||
|
||
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 | 52 | | 0.941952 |
|
||
| 5 6 | 2 1 | 53 | | -0.289254 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | 0.023824 |
|
||
| 6 5 1 1 | 6 3 1 3 | 6 31 | (-) 11430 | 0.021031 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9859
|
||
|
||
|
||
Printed all single excitations greater than 0.199097
|
||
|
||
|
||
Printed all double excitations greater than 0.018983
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.4557 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1041 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2779 % / 0.6179 %
|
||
|
||
||T1||/||T2|| : 10.5178
|
||
|
||
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 | 52 | | 0.281570 |
|
||
| 5 6 | 2 1 | 53 | | 0.935017 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | 0.020090 |
|
||
| 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | 0.021344 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9769
|
||
|
||
|
||
Printed all single excitations greater than 0.199102
|
||
|
||
|
||
Printed all double excitations greater than 0.018930
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.8751 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6831 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4219 % / 0.8950 %
|
||
|
||
||T1||/||T2|| : 8.6566
|
||
|
||
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 | 22 | | 0.944683 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 3 1 | 3 5 1 3 | 37 31 | (-) 2077 | 0.024349 |
|
||
| 2 5 1 5 | 3 7 1 2 | 3 74 | (+) 4967 | 0.029703 |
|
||
| 2 1 5 5 | 5 6 1 2 | 43 75 | (-) 14459 | 0.025662 |
|
||
| 1 1 6 5 | 6 5 1 2 | 58 74 | (-) 14406 | 0.032111 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9464
|
||
|
||
|
||
Printed all single excitations greater than 0.198679
|
||
|
||
|
||
Printed all double excitations greater than 0.022951
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 18904
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 55
|
||
Start vector guessed from diagonal
|
||
... selected element no. 56
|
||
Start vector guessed from diagonal
|
||
... selected element no. 25
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6148722944 16.7315262425
|
||
2 0.9418028024 25.6277579051
|
||
3 1.2065455635 32.8317748940
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -198.312117897891966
|
||
@@ 3 2 -197.985187389912312
|
||
@@ 3 3 -197.720444628818967
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7315 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2064 %
|
||
|
||
Double Excitation Contribution : 2.7936 %
|
||
|
||
||T1||/||T2|| : 5.8988
|
||
|
||
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 | 55 | | 0.957660 |
|
||
| 5 7 | 2 1 | 56 | | -0.208466 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | -0.040544 |
|
||
| 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | -0.041880 |
|
||
| 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.047108 |
|
||
| 8 5 2 1 | 1 7 1 3 | 22 35 | 11718 | -0.042395 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9839
|
||
|
||
Printed all single excitations greater than 0.197187
|
||
|
||
Printed all double excitations greater than 0.033428
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.6278 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3746 %
|
||
|
||
Double Excitation Contribution : 2.6254 %
|
||
|
||
||T1||/||T2|| : 6.0901
|
||
|
||
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 | 55 | | 0.201065 |
|
||
| 5 7 | 2 1 | 56 | | 0.949776 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | -0.039654 |
|
||
| 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.046979 |
|
||
| 3 5 5 1 | 5 8 2 3 | 50 36 | 11814 | -0.038396 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9735
|
||
|
||
Printed all single excitations greater than 0.197357
|
||
|
||
Printed all double excitations greater than 0.032406
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.8318 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8236 %
|
||
|
||
Double Excitation Contribution : 4.1764 %
|
||
|
||
||T1||/||T2|| : 4.7900
|
||
|
||
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 | 25 | | 0.969078 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 9 3 3 | 15 35 | 2327 | -0.053504 |
|
||
| 7 1 5 1 | 6 9 2 3 | 50 35 | 2362 | -0.044525 |
|
||
| 5 1 7 1 | 3 9 1 3 | 57 35 | 2369 | -0.051824 |
|
||
| 7 1 1 5 | 6 10 1 2 | 6 79 | 14694 | -0.067202 |
|
||
| 5 1 3 5 | 2 10 1 2 | 26 79 | 14714 | -0.041726 |
|
||
| 1 1 7 5 | 4 10 1 2 | 59 79 | 14747 | -0.046308 |
|
||
| 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | -0.056439 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9789
|
||
|
||
Printed all single excitations greater than 0.195779
|
||
|
||
Printed all double excitations greater than 0.040872
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 37740
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 55
|
||
Start vector guessed from diagonal
|
||
... selected element no. 56
|
||
Start vector guessed from diagonal
|
||
... selected element no. 25
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5703970201 15.5212924652
|
||
2 0.8987312835 24.4557222578
|
||
3 1.1713891804 31.8751210479
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -198.356593172208193
|
||
@@ 3 2 -198.028258908738849
|
||
@@ 3 3 -197.755601011851013
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5213 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0992 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2887 % / 0.6122 %
|
||
|
||
||T1||/||T2|| : 10.4884
|
||
|
||
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 | 55 | | 0.941952 |
|
||
| 5 7 | 2 1 | 56 | | -0.289254 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | 0.023824 |
|
||
| 8 5 2 1 | 1 7 1 3 | 22 35 | (-) 11718 | 0.021031 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9859
|
||
|
||
|
||
Printed all single excitations greater than 0.199097
|
||
|
||
|
||
Printed all double excitations greater than 0.018983
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.4557 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1041 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2779 % / 0.6179 %
|
||
|
||
||T1||/||T2|| : 10.5178
|
||
|
||
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 | 55 | | 0.281570 |
|
||
| 5 7 | 2 1 | 56 | | 0.935017 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | 0.021344 |
|
||
| 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | 0.020090 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9769
|
||
|
||
|
||
Printed all single excitations greater than 0.199102
|
||
|
||
|
||
Printed all double excitations greater than 0.018930
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.8751 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6831 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4219 % / 0.8950 %
|
||
|
||
||T1||/||T2|| : 8.6566
|
||
|
||
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 | 25 | | 0.944683 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 7 1 | 3 9 1 3 | 57 35 | (-) 2369 | 0.024349 |
|
||
| 3 5 1 5 | 2 11 3 2 | 16 78 | (+) 5252 | 0.029703 |
|
||
| 7 1 1 5 | 6 10 1 2 | 6 79 | (-) 14694 | 0.032111 |
|
||
| 1 1 7 5 | 11 10 1 2 | 66 79 | (-) 14754 | 0.025662 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9464
|
||
|
||
|
||
Printed all single excitations greater than 0.198679
|
||
|
||
|
||
Printed all double excitations greater than 0.022951
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 17504
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 30
|
||
Start vector guessed from diagonal
|
||
... selected element no. 37
|
||
Start vector guessed from diagonal
|
||
... selected element no. 10
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.0110689494 27.5125856453
|
||
2 1.0149724468 27.6188052130
|
||
3 1.3007835198 35.3961201306
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -197.915921242856683
|
||
@@ 4 2 -197.912017745452232
|
||
@@ 4 3 -197.626206672495869
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.5126 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4429 %
|
||
|
||
Double Excitation Contribution : 2.5571 %
|
||
|
||
||T1||/||T2|| : 6.1731
|
||
|
||
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 | 37 | | -0.691888 |
|
||
| 7 6 | 1 1 | 30 | | 0.691904 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | -0.034741 |
|
||
| 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | -0.034741 |
|
||
| 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | 0.034741 |
|
||
| 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | 0.034741 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9810
|
||
|
||
Printed all single excitations greater than 0.197426
|
||
|
||
Printed all double excitations greater than 0.031982
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.6188 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2660 %
|
||
|
||
Double Excitation Contribution : 2.7340 %
|
||
|
||
||T1||/||T2|| : 5.9646
|
||
|
||
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 | 37 | | 0.692728 |
|
||
| 7 6 | 1 1 | 30 | | 0.692716 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | -0.036711 |
|
||
| 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | -0.040402 |
|
||
| 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | -0.036712 |
|
||
| 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.040404 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9827
|
||
|
||
Printed all single excitations greater than 0.197247
|
||
|
||
Printed all double excitations greater than 0.033070
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.3961 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8735 %
|
||
|
||
Double Excitation Contribution : 4.1265 %
|
||
|
||
||T1||/||T2|| : 4.8201
|
||
|
||
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 | 17 | | 0.688779 |
|
||
| 3 2 | 1 1 | 10 | | 0.688804 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 1 1 5 | 3 13 1 2 | 3 82 | 16819 | -0.048944 |
|
||
| 6 1 3 5 | 3 10 1 1 | 19 66 | 16147 | -0.048945 |
|
||
| 4 1 5 5 | 3 11 2 1 | 29 67 | 16200 | -0.043985 |
|
||
| 6 2 3 6 | 4 1 1 1 | 20 83 | 16879 | -0.043984 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9785
|
||
|
||
Printed all single excitations greater than 0.195830
|
||
|
||
Printed all double excitations greater than 0.040628
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 34965
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 30
|
||
Start vector guessed from diagonal
|
||
... selected element no. 37
|
||
Start vector guessed from diagonal
|
||
... selected element no. 10
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9875856007 26.8735712218
|
||
2 1.0120907102 27.5403891699
|
||
3 1.2875892747 35.0370864580
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -197.939404591537681
|
||
@@ 4 2 -197.914899482097468
|
||
@@ 4 3 -197.639400917591786
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.8736 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1738 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2531 % / 0.5731 %
|
||
|
||
||T1||/||T2|| : 10.9559
|
||
|
||
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 | 37 | | 0.692769 |
|
||
| 7 6 | 1 1 | 30 | | 0.692764 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 2 2 3 | 45 16 | (-) 1065 | 0.005332 |
|
||
| 8 2 6 1 | 2 1 1 3 | 53 15 | (+) 1005 | -0.005018 |
|
||
| 7 1 5 2 | 1 1 2 1 | 45 22 | (-) 1473 | 0.005136 |
|
||
| 7 1 5 2 | 1 4 2 1 | 45 25 | (+) 1677 | 0.006938 |
|
||
| 7 1 5 2 | 1 6 2 1 | 45 27 | (-) 1813 | -0.004988 |
|
||
| 3 6 1 5 | 2 1 3 2 | 16 45 | (-) 3008 | -0.005332 |
|
||
| 4 6 2 5 | 1 1 1 2 | 22 45 | (+) 3014 | 0.006938 |
|
||
| 4 6 2 5 | 3 1 1 2 | 24 45 | (-) 3016 | -0.004987 |
|
||
| 1 6 3 5 | 11 1 1 2 | 35 45 | (-) 3027 | -0.005136 |
|
||
| 8 6 6 5 | 1 1 1 2 | 52 45 | (-) 3044 | 0.003998 |
|
||
| 8 6 6 5 | 2 1 1 2 | 53 45 | (-) 3045 | -0.004032 |
|
||
| 5 6 7 5 | 1 1 1 2 | 55 45 | (-) 3047 | -0.004426 |
|
||
| 5 6 7 5 | 12 1 1 2 | 66 45 | (-) 3058 | -0.005514 |
|
||
| 3 5 1 6 | 1 5 3 1 | 15 56 | (+) 3755 | -0.005018 |
|
||
| 7 5 5 6 | 1 1 2 1 | 45 52 | (-) 3513 | 0.005514 |
|
||
| 7 5 5 6 | 1 4 2 1 | 45 55 | (-) 3717 | -0.003998 |
|
||
| 7 5 5 6 | 1 5 2 1 | 45 56 | (-) 3785 | 0.004032 |
|
||
| 7 5 5 6 | 1 7 2 1 | 45 58 | (-) 3921 | -0.004426 |
|
||
| 8 5 6 6 | 1 7 1 1 | 52 58 | (+) 3928 | 0.003965 |
|
||
| 8 5 6 6 | 3 7 1 1 | 54 58 | (+) 3930 | 0.004382 |
|
||
| 4 1 1 1 | 1 12 3 2 | 7 25 | (+) 5663 | -0.007169 |
|
||
| 3 1 2 1 | 7 1 1 3 | 16 27 | (+) 5758 | 0.004200 |
|
||
| 3 1 2 1 | 2 12 1 3 | 11 38 | (+) 6226 | 0.005445 |
|
||
| 6 1 7 1 | 5 9 1 2 | 41 22 | (+) 5568 | 0.005446 |
|
||
| 2 2 3 2 | 4 1 1 1 | 20 40 | (+) 6321 | -0.007169 |
|
||
| 8 2 5 2 | 3 3 2 1 | 29 42 | (+) 6416 | 0.004200 |
|
||
| 4 5 1 5 | 1 13 1 1 | 1 66 | (+) 7420 | -0.008470 |
|
||
| 4 5 1 5 | 1 13 3 1 | 7 66 | (+) 7426 | -0.012111 |
|
||
| 4 5 1 5 | 1 13 3 1 | 7 66 | (-) 7426 | 0.011783 |
|
||
| 4 5 1 5 | 3 13 3 1 | 9 66 | (+) 7428 | -0.005146 |
|
||
| 4 5 1 5 | 3 14 2 1 | 6 67 | (-) 7468 | 0.014439 |
|
||
| 4 5 1 5 | 1 14 3 1 | 7 67 | (+) 7469 | -0.004645 |
|
||
| 4 5 1 5 | 2 14 3 1 | 8 67 | (+) 7470 | -0.004894 |
|
||
| 4 5 1 5 | 1 14 3 2 | 7 81 | (+) 8071 | -0.005814 |
|
||
| 4 5 1 5 | 1 14 3 2 | 7 81 | (-) 8071 | 0.008356 |
|
||
| 4 5 1 5 | 2 14 3 2 | 8 81 | (+) 8072 | 0.007428 |
|
||
| 4 5 1 5 | 2 14 3 2 | 8 81 | (-) 8072 | -0.009332 |
|
||
| 2 5 3 5 | 1 12 1 1 | 17 65 | (-) 7393 | 0.004010 |
|
||
| 2 5 3 5 | 4 14 1 2 | 20 81 | (+) 8084 | -0.012111 |
|
||
| 2 5 3 5 | 4 14 1 2 | 20 81 | (-) 8084 | 0.011783 |
|
||
| 2 5 3 5 | 6 14 1 2 | 22 81 | (+) 8086 | -0.005146 |
|
||
| 8 5 5 5 | 2 13 2 1 | 28 66 | (+) 7447 | -0.004525 |
|
||
| 8 5 5 5 | 2 13 2 1 | 28 66 | (-) 7447 | 0.008725 |
|
||
| 8 5 5 5 | 3 13 2 1 | 29 66 | (+) 7448 | -0.004105 |
|
||
| 8 5 5 5 | 1 14 2 2 | 27 81 | (-) 8091 | 0.012959 |
|
||
| 8 5 5 5 | 2 14 2 2 | 28 81 | (+) 8092 | -0.008470 |
|
||
| 7 5 6 5 | 1 12 1 1 | 30 65 | (+) 7406 | -0.005814 |
|
||
| 7 5 6 5 | 1 12 1 1 | 30 65 | (-) 7406 | 0.008356 |
|
||
| 7 5 6 5 | 2 12 1 1 | 31 65 | (+) 7407 | 0.007428 |
|
||
| 7 5 6 5 | 2 12 1 1 | 31 65 | (-) 7407 | -0.009333 |
|
||
| 7 5 6 5 | 1 13 1 1 | 30 66 | (+) 7449 | -0.003704 |
|
||
| 7 5 6 5 | 1 13 1 1 | 30 66 | (-) 7449 | 0.005081 |
|
||
| 6 5 7 5 | 7 12 1 1 | 43 65 | (-) 7419 | 0.012959 |
|
||
| 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | 0.016264 |
|
||
| 6 5 7 5 | 1 13 1 2 | 37 80 | (-) 8058 | 0.004010 |
|
||
| 4 6 1 6 | 2 1 2 1 | 5 82 | (+) 8112 | -0.004525 |
|
||
| 4 6 1 6 | 2 1 2 1 | 5 82 | (-) 8112 | 0.008725 |
|
||
| 4 6 1 6 | 3 1 2 1 | 6 82 | (+) 8113 | -0.004105 |
|
||
| 4 6 1 6 | 1 1 3 1 | 7 82 | (+) 8114 | -0.003704 |
|
||
| 4 6 1 6 | 1 1 3 1 | 7 82 | (-) 8114 | 0.005081 |
|
||
| 2 6 3 6 | 3 1 1 1 | 19 82 | (-) 8126 | 0.014439 |
|
||
| 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | 0.016265 |
|
||
| 8 6 5 6 | 2 3 2 1 | 28 84 | (+) 8221 | 0.004645 |
|
||
| 6 6 7 6 | 1 5 1 1 | 37 86 | (+) 8316 | 0.004894 |
|
||
| 8 5 1 1 | 1 8 2 2 | 4 22 | (-) 14240 | 0.007980 |
|
||
| 8 5 1 1 | 1 9 1 2 | 1 23 | (-) 14280 | 0.010296 |
|
||
| 8 5 1 1 | 2 9 1 2 | 2 23 | (-) 14281 | -0.008802 |
|
||
| 8 5 1 1 | 3 9 1 2 | 3 23 | (-) 14282 | 0.004749 |
|
||
| 8 5 1 1 | 2 9 3 2 | 8 23 | (-) 14287 | 0.008431 |
|
||
| 8 5 1 1 | 3 9 3 2 | 9 23 | (-) 14288 | -0.007407 |
|
||
| 8 5 1 1 | 3 9 1 3 | 3 37 | (+) 14884 | -0.003869 |
|
||
| 8 5 1 1 | 3 9 1 3 | 3 37 | (-) 14884 | 0.006012 |
|
||
| 8 5 1 1 | 1 9 2 3 | 4 37 | (+) 14885 | 0.004446 |
|
||
| 8 5 1 1 | 1 9 2 3 | 4 37 | (-) 14885 | -0.006514 |
|
||
| 8 5 1 1 | 2 9 2 3 | 5 37 | (+) 14886 | -0.003686 |
|
||
| 8 5 1 1 | 2 9 2 3 | 5 37 | (-) 14886 | 0.005009 |
|
||
| 7 5 2 1 | 2 8 1 2 | 11 22 | (-) 14247 | 0.006310 |
|
||
| 7 5 2 1 | 1 9 1 2 | 10 23 | (-) 14289 | 0.004224 |
|
||
| 7 5 2 1 | 6 10 1 3 | 15 38 | (-) 14939 | 0.007307 |
|
||
| 6 5 3 1 | 3 7 1 2 | 19 21 | (+) 14212 | -0.003869 |
|
||
| 6 5 3 1 | 3 7 1 2 | 19 21 | (-) 14212 | 0.006011 |
|
||
| 6 5 3 1 | 4 7 1 2 | 20 21 | (+) 14213 | 0.004446 |
|
||
| 6 5 3 1 | 4 7 1 2 | 20 21 | (-) 14213 | -0.006514 |
|
||
| 6 5 3 1 | 5 7 1 2 | 21 21 | (+) 14214 | -0.003686 |
|
||
| 6 5 3 1 | 5 7 1 2 | 21 21 | (-) 14214 | 0.005009 |
|
||
| 6 5 3 1 | 1 9 1 3 | 17 37 | (+) 14898 | 0.004253 |
|
||
| 6 5 3 1 | 2 9 1 3 | 18 37 | (+) 14899 | -0.014269 |
|
||
| 6 5 3 1 | 2 9 1 3 | 18 37 | (-) 14899 | 0.014473 |
|
||
| 6 5 3 1 | 5 9 1 3 | 21 37 | (-) 14902 | 0.004229 |
|
||
| 4 5 5 1 | 2 10 2 3 | 28 38 | (-) 14952 | 0.008431 |
|
||
| 4 5 5 1 | 3 10 2 3 | 29 38 | (-) 14953 | -0.007407 |
|
||
| 3 5 6 1 | 4 7 1 2 | 33 21 | (+) 14226 | 0.004253 |
|
||
| 3 5 6 1 | 5 7 1 2 | 34 21 | (+) 14227 | -0.014269 |
|
||
| 3 5 6 1 | 5 7 1 2 | 34 21 | (-) 14227 | 0.014473 |
|
||
| 3 5 6 1 | 2 8 1 2 | 31 22 | (-) 14267 | 0.007307 |
|
||
| 3 5 6 1 | 2 9 1 3 | 31 37 | (-) 14912 | 0.006310 |
|
||
| 3 5 6 1 | 1 10 1 3 | 30 38 | (-) 14954 | 0.004224 |
|
||
| 3 5 6 1 | 6 10 1 3 | 35 38 | (-) 14959 | 0.010296 |
|
||
| 3 5 6 1 | 7 10 1 3 | 36 38 | (-) 14960 | -0.008802 |
|
||
| 2 5 7 1 | 1 7 1 2 | 37 21 | (-) 14230 | 0.004229 |
|
||
| 2 5 7 1 | 2 9 1 3 | 38 37 | (-) 14919 | 0.007980 |
|
||
| 2 5 7 1 | 1 10 1 3 | 37 38 | (-) 14961 | 0.004749 |
|
||
| 8 1 1 5 | 2 13 1 2 | 2 82 | (-) 16818 | 0.003860 |
|
||
| 8 1 1 5 | 3 13 1 2 | 3 82 | (-) 16819 | -0.004371 |
|
||
| 6 1 3 5 | 2 10 1 1 | 18 66 | (-) 16146 | 0.003860 |
|
||
| 6 1 3 5 | 3 10 1 1 | 19 66 | (-) 16147 | -0.004371 |
|
||
| 2 1 7 5 | 1 11 1 1 | 37 67 | (-) 16208 | 0.004109 |
|
||
| 7 2 2 6 | 5 1 1 1 | 14 83 | (-) 16873 | 0.004109 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9828
|
||
|
||
|
||
Printed all single excitations greater than 0.199172
|
||
|
||
|
||
Printed all double excitations greater than 0.003636
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.5404 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0723 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2756 % / 0.6521 %
|
||
|
||
||T1||/||T2|| : 10.3340
|
||
|
||
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 | 37 | | -0.697868 |
|
||
| 7 6 | 1 1 | 30 | | 0.697872 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | 0.019390 |
|
||
| 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | -0.019391 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9873
|
||
|
||
|
||
Printed all single excitations greater than 0.199070
|
||
|
||
|
||
Printed all double excitations greater than 0.019264
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.0371 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5484 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4626 % / 0.9891 %
|
||
|
||
||T1||/||T2|| : 8.2395
|
||
|
||
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 | 17 | | 0.692478 |
|
||
| 3 2 | 1 1 | 10 | | 0.692491 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 6 1 | 2 1 1 3 | 53 15 | (+) 1005 | 0.024260 |
|
||
| 3 5 1 6 | 1 5 3 1 | 15 56 | (+) 3755 | 0.024260 |
|
||
| 8 1 1 5 | 3 13 1 2 | 3 82 | (-) 16819 | 0.024975 |
|
||
| 6 1 3 5 | 3 10 1 1 | 19 66 | (-) 16147 | 0.024976 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9806
|
||
|
||
|
||
Printed all single excitations greater than 0.198543
|
||
|
||
|
||
Printed all double excitations greater than 0.024097
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 20313
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 90
|
||
Start vector guessed from diagonal
|
||
... selected element no. 83
|
||
Start vector guessed from diagonal
|
||
... selected element no. 29
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8103695778 22.0512779345
|
||
2 0.8538527703 23.2345157902
|
||
3 1.0747253817 29.2447652824
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.116620614439398
|
||
@@ 5 2 -198.073137422014440
|
||
@@ 5 3 -197.852264810544568
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.0513 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3478 %
|
||
|
||
Double Excitation Contribution : 2.6522 %
|
||
|
||
||T1||/||T2|| : 6.0585
|
||
|
||
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 | 83 | | 0.696274 |
|
||
| 3 7 | 1 1 | 90 | | -0.696274 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 7 2 1 1 | 7 83 | 7879 | -0.032695 |
|
||
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.051108 |
|
||
| 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | -0.033601 |
|
||
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | 0.051108 |
|
||
| 2 7 6 7 | 7 1 1 1 | 89 89 | 8537 | 0.032695 |
|
||
| 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | 0.033601 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9896
|
||
|
||
Printed all single excitations greater than 0.197330
|
||
|
||
Printed all double excitations greater than 0.032571
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.2345 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9865 %
|
||
|
||
Double Excitation Contribution : 3.0135 %
|
||
|
||
||T1||/||T2|| : 5.6731
|
||
|
||
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 | 83 | | 0.687579 |
|
||
| 3 7 | 1 1 | 90 | | 0.687579 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.052250 |
|
||
| 1 6 5 6 | 5 1 1 1 | 61 82 | 7837 | -0.042057 |
|
||
| 6 7 2 7 | 5 1 1 1 | 47 89 | 8495 | -0.042057 |
|
||
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.052250 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9770
|
||
|
||
Printed all single excitations greater than 0.196963
|
||
|
||
Printed all double excitations greater than 0.034719
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.2448 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9230 %
|
||
|
||
Double Excitation Contribution : 3.0770 %
|
||
|
||
||T1||/||T2|| : 5.6124
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 29 | | 0.963165 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 11 4 3 3 | 39 30 | 2823 | -0.066309 |
|
||
| 7 1 3 1 | 5 3 1 3 | 54 29 | 2742 | -0.041200 |
|
||
| 1 1 5 1 | 5 3 1 3 | 61 29 | 2749 | -0.041200 |
|
||
| 3 1 7 1 | 6 2 1 3 | 95 28 | 2687 | -0.041077 |
|
||
| 3 1 7 1 | 7 2 1 3 | 96 28 | 2688 | 0.049409 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9693
|
||
|
||
Printed all single excitations greater than 0.196899
|
||
|
||
Printed all double excitations greater than 0.035083
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 40530
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 90
|
||
Start vector guessed from diagonal
|
||
... selected element no. 83
|
||
Start vector guessed from diagonal
|
||
... selected element no. 29
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7598573825 20.6767711812
|
||
2 0.7909610222 21.5231442701
|
||
3 1.0187907575 27.7227067332
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.167132809727946
|
||
@@ 5 2 -198.136029170077251
|
||
@@ 5 3 -197.908199434725532
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.6768 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2345 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2883 % / 0.4772 %
|
||
|
||
||T1||/||T2|| : 11.3860
|
||
|
||
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 | 83 | | 0.695203 |
|
||
| 3 7 | 1 1 | 90 | | 0.695203 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | 0.018127 |
|
||
| 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.018127 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9835
|
||
|
||
|
||
Printed all single excitations greater than 0.199233
|
||
|
||
|
||
Printed all double excitations greater than 0.017498
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.5231 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1256 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2773 % / 0.5971 %
|
||
|
||
||T1||/||T2|| : 10.6474
|
||
|
||
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 | 83 | | -0.701235 |
|
||
| 3 7 | 1 1 | 90 | | 0.701235 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 6 | 5 1 1 1 | 61 82 | (-) 7837 | -0.020378 |
|
||
| 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | -0.018956 |
|
||
| 6 7 2 7 | 5 1 1 1 | 47 89 | (-) 8495 | 0.020378 |
|
||
| 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.018956 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9925
|
||
|
||
|
||
Printed all single excitations greater than 0.199124
|
||
|
||
|
||
Printed all double excitations greater than 0.018702
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.7227 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1110 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3103 % / 0.5787 %
|
||
|
||
||T1||/||T2|| : 10.5585
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 29 | | 0.940863 |
|
||
| 5 1 | 2 3 | 30 | | -0.285176 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 3 3 3 | 41 29 | (+) 2729 | 0.018858 |
|
||
| 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.020554 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9835
|
||
|
||
|
||
Printed all single excitations greater than 0.199109
|
||
|
||
|
||
Printed all double excitations greater than 0.018858
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 18904
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 53
|
||
Start vector guessed from diagonal
|
||
... selected element no. 54
|
||
Start vector guessed from diagonal
|
||
... selected element no. 22
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7072570932 19.2454444971
|
||
2 0.8821100683 24.0034359834
|
||
3 1.1029533716 30.0128879607
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.219733099117803
|
||
@@ 6 2 -198.044880123994147
|
||
@@ 6 3 -197.824036820658392
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2454 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1317 %
|
||
|
||
Double Excitation Contribution : 2.8683 %
|
||
|
||
||T1||/||T2|| : 5.8192
|
||
|
||
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 | 53 | | 0.976321 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 5 7 2 3 | 74 21 | 1994 | -0.042967 |
|
||
| 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.041973 |
|
||
| 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.042059 |
|
||
| 5 5 2 5 | 2 7 1 2 | 23 74 | 11515 | -0.036705 |
|
||
| 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.053818 |
|
||
| 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | -0.043835 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9822
|
||
|
||
Printed all single excitations greater than 0.197111
|
||
|
||
Printed all double excitations greater than 0.033872
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.0034 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9608 %
|
||
|
||
Double Excitation Contribution : 3.0392 %
|
||
|
||
||T1||/||T2|| : 5.6484
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 54 | | 0.968767 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 6 7 2 3 | 75 21 | 1995 | -0.041798 |
|
||
| 6 5 1 5 | 3 9 3 2 | 17 76 | 11645 | -0.059150 |
|
||
| 5 5 2 5 | 10 8 1 2 | 31 75 | 11591 | 0.036749 |
|
||
| 5 5 2 5 | 3 9 1 2 | 24 76 | 11652 | -0.049510 |
|
||
| 2 5 5 5 | 5 8 1 2 | 43 75 | 11603 | -0.041160 |
|
||
| 2 5 5 5 | 5 8 2 2 | 50 75 | 11610 | -0.036015 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9750
|
||
|
||
Printed all single excitations greater than 0.196937
|
||
|
||
Printed all double excitations greater than 0.034866
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.0129 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9899 %
|
||
|
||
Double Excitation Contribution : 4.0101 %
|
||
|
||
||T1||/||T2|| : 4.8926
|
||
|
||
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 | 22 | | 0.937437 |
|
||
| 5 2 | 2 1 | 23 | | -0.237942 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 8 1 1 1 | 8 22 | 2024 | -0.066716 |
|
||
| 7 5 3 6 | 7 13 1 1 | 56 64 | 6104 | -0.045013 |
|
||
| 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.054254 |
|
||
| 8 1 3 1 | 2 5 1 3 | 37 31 | 8605 | -0.047919 |
|
||
| 2 1 5 1 | 6 5 1 3 | 44 31 | 8612 | -0.040775 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9741
|
||
|
||
Printed all single excitations greater than 0.195949
|
||
|
||
Printed all double excitations greater than 0.040050
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 37740
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 53
|
||
Start vector guessed from diagonal
|
||
... selected element no. 54
|
||
Start vector guessed from diagonal
|
||
... selected element no. 22
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6885237626 18.7356846418
|
||
2 0.8725345768 23.7428736055
|
||
3 1.0641149388 28.9560404425
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.238466429673309
|
||
@@ 6 2 -198.054455615482681
|
||
@@ 6 3 -197.862875253500277
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.7357 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0589 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3092 % / 0.6319 %
|
||
|
||
||T1||/||T2|| : 10.2596
|
||
|
||
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 | 53 | | 0.988059 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 5 7 2 3 | 74 21 | (-) 1994 | -0.021298 |
|
||
| 6 1 1 1 | 2 6 2 3 | 9 32 | (+) 8645 | 0.021097 |
|
||
| 6 5 1 5 | 2 7 3 2 | 16 74 | (-) 11508 | 0.020674 |
|
||
| 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | 0.024503 |
|
||
| 1 5 6 5 | 13 7 1 2 | 65 74 | (-) 11557 | 0.021934 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9893
|
||
|
||
|
||
Printed all single excitations greater than 0.199057
|
||
|
||
|
||
Printed all double excitations greater than 0.019402
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.7429 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0151 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3024 % / 0.6825 %
|
||
|
||
||T1||/||T2|| : 10.0265
|
||
|
||
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 | 54 | | 0.979271 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 6 7 2 3 | 75 21 | (-) 1995 | -0.020828 |
|
||
| 6 1 1 1 | 3 6 2 3 | 10 32 | (+) 8646 | 0.019888 |
|
||
| 6 5 1 5 | 3 9 3 2 | 17 76 | (-) 11645 | 0.027575 |
|
||
| 5 5 2 5 | 3 9 1 2 | 24 76 | (+) 11652 | -0.021859 |
|
||
| 5 5 2 5 | 3 9 1 2 | 24 76 | (-) 11652 | 0.024765 |
|
||
| 2 5 5 5 | 5 8 1 2 | 43 75 | (-) 11603 | 0.020596 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9809
|
||
|
||
|
||
Printed all single excitations greater than 0.199013
|
||
|
||
|
||
Printed all double excitations greater than 0.019849
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.9560 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6881 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4189 % / 0.8930 %
|
||
|
||
||T1||/||T2|| : 8.6732
|
||
|
||
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 | 22 | | 0.914756 |
|
||
| 5 2 | 2 1 | 23 | | -0.329132 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 9 7 3 3 | 37 21 | (+) 1957 | 0.029585 |
|
||
| 5 1 1 2 | 8 1 1 1 | 8 22 | (-) 2024 | -0.032686 |
|
||
| 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.025604 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9735
|
||
|
||
|
||
Printed all single excitations greater than 0.198684
|
||
|
||
|
||
Printed all double excitations greater than 0.022908
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 18904
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 56
|
||
Start vector guessed from diagonal
|
||
... selected element no. 57
|
||
Start vector guessed from diagonal
|
||
... selected element no. 25
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7072570932 19.2454444971
|
||
2 0.8821100683 24.0034359834
|
||
3 1.1029533716 30.0128879607
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.219733099117803
|
||
@@ 7 2 -198.044880123994147
|
||
@@ 7 3 -197.824036820658392
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2454 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1317 %
|
||
|
||
Double Excitation Contribution : 2.8683 %
|
||
|
||
||T1||/||T2|| : 5.8192
|
||
|
||
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 | 56 | | 0.976321 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 8 7 2 3 | 77 21 | 1997 | -0.042967 |
|
||
| 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.041973 |
|
||
| 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | -0.043835 |
|
||
| 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.053818 |
|
||
| 5 5 3 5 | 5 11 1 2 | 29 78 | 14717 | -0.036705 |
|
||
| 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.042059 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9822
|
||
|
||
Printed all single excitations greater than 0.197111
|
||
|
||
Printed all double excitations greater than 0.033872
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.0034 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9608 %
|
||
|
||
Double Excitation Contribution : 3.0392 %
|
||
|
||
||T1||/||T2|| : 5.6484
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 57 | | 0.968767 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 9 7 2 3 | 78 21 | 1998 | -0.041798 |
|
||
| 5 5 3 5 | 6 13 1 2 | 30 80 | 14854 | -0.049510 |
|
||
| 5 5 3 5 | 13 13 1 2 | 37 80 | 14861 | -0.059150 |
|
||
| 3 5 5 5 | 6 12 1 2 | 44 79 | 14800 | 0.036749 |
|
||
| 1 5 7 5 | 1 12 1 2 | 56 79 | 14812 | -0.036015 |
|
||
| 1 5 7 5 | 8 12 1 2 | 63 79 | 14819 | -0.041160 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9750
|
||
|
||
Printed all single excitations greater than 0.196937
|
||
|
||
Printed all double excitations greater than 0.034866
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.0129 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9899 %
|
||
|
||
Double Excitation Contribution : 4.0101 %
|
||
|
||
||T1||/||T2|| : 4.8926
|
||
|
||
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 | 25 | | 0.937437 |
|
||
| 5 3 | 2 1 | 26 | | -0.237942 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 2 | 11 1 1 1 | 11 22 | 2027 | -0.066716 |
|
||
| 1 5 5 7 | 7 5 1 1 | 63 59 | 5631 | -0.045013 |
|
||
| 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.054254 |
|
||
| 3 1 5 1 | 5 9 2 3 | 50 35 | 11814 | -0.040775 |
|
||
| 1 1 7 1 | 2 9 1 3 | 57 35 | 11821 | -0.047919 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9741
|
||
|
||
Printed all single excitations greater than 0.195949
|
||
|
||
Printed all double excitations greater than 0.040050
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 37740
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 56
|
||
Start vector guessed from diagonal
|
||
... selected element no. 57
|
||
Start vector guessed from diagonal
|
||
... selected element no. 25
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6885237626 18.7356846418
|
||
2 0.8725345768 23.7428736055
|
||
3 1.0641149388 28.9560404425
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.238466429673309
|
||
@@ 7 2 -198.054455615482681
|
||
@@ 7 3 -197.862875253500277
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.7357 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0589 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3092 % / 0.6319 %
|
||
|
||
||T1||/||T2|| : 10.2596
|
||
|
||
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 | 56 | | 0.988059 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 8 7 2 3 | 77 21 | (-) 1997 | -0.021298 |
|
||
| 8 1 2 1 | 1 10 1 3 | 22 36 | (+) 11854 | 0.021097 |
|
||
| 7 5 1 5 | 3 12 1 2 | 3 79 | (-) 14759 | 0.021934 |
|
||
| 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | 0.024503 |
|
||
| 5 5 3 5 | 12 11 1 2 | 36 78 | (-) 14724 | 0.020674 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9893
|
||
|
||
|
||
Printed all single excitations greater than 0.199057
|
||
|
||
|
||
Printed all double excitations greater than 0.019402
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.7429 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0151 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3024 % / 0.6825 %
|
||
|
||
||T1||/||T2|| : 10.0265
|
||
|
||
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 | 57 | | 0.979271 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 9 7 2 3 | 78 21 | (-) 1998 | -0.020828 |
|
||
| 6 7 1 6 | 4 6 1 1 | 4 35 | (+) 8844 | 0.021859 |
|
||
| 8 1 2 1 | 2 10 1 3 | 23 36 | (+) 11855 | 0.019888 |
|
||
| 5 5 3 5 | 6 13 1 2 | 30 80 | (-) 14854 | 0.024765 |
|
||
| 5 5 3 5 | 13 13 1 2 | 37 80 | (-) 14861 | 0.027575 |
|
||
| 1 5 7 5 | 8 12 1 2 | 63 79 | (-) 14819 | 0.020596 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9809
|
||
|
||
|
||
Printed all single excitations greater than 0.199013
|
||
|
||
|
||
Printed all double excitations greater than 0.019849
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.9560 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6881 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4189 % / 0.8930 %
|
||
|
||
||T1||/||T2|| : 8.6732
|
||
|
||
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 | 25 | | 0.914756 |
|
||
| 5 3 | 2 1 | 26 | | -0.329132 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 12 7 3 3 | 40 21 | (+) 1960 | 0.029585 |
|
||
| 5 4 1 2 | 11 1 1 1 | 11 22 | (-) 2027 | -0.032686 |
|
||
| 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | -0.025604 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9735
|
||
|
||
|
||
Printed all single excitations greater than 0.198684
|
||
|
||
|
||
Printed all double excitations greater than 0.022908
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 17504
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 30
|
||
Start vector guessed from diagonal
|
||
... selected element no. 37
|
||
Start vector guessed from diagonal
|
||
... selected element no. 10
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8103694106 22.0512733836
|
||
2 0.8123096528 22.1040700610
|
||
3 1.5055410514 40.9678559923
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.116620781680325
|
||
@@ 8 2 -198.114680539428946
|
||
@@ 8 3 -197.421449140917844
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.0513 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3479 %
|
||
|
||
Double Excitation Contribution : 2.6521 %
|
||
|
||
||T1||/||T2|| : 6.0585
|
||
|
||
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 | 37 | | 0.696245 |
|
||
| 3 6 | 1 1 | 30 | | 0.696303 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | -0.035108 |
|
||
| 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.035104 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9859
|
||
|
||
Printed all single excitations greater than 0.197330
|
||
|
||
Printed all double excitations greater than 0.032571
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.1041 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4346 %
|
||
|
||
Double Excitation Contribution : 2.5654 %
|
||
|
||
||T1||/||T2|| : 6.1629
|
||
|
||
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 | 37 | | -0.696338 |
|
||
| 3 6 | 1 1 | 30 | | 0.696385 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | -0.034843 |
|
||
| 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | 0.034841 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9860
|
||
|
||
Printed all single excitations greater than 0.197418
|
||
|
||
Printed all double excitations greater than 0.032033
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 40.9679 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8158 %
|
||
|
||
Double Excitation Contribution : 4.1842 %
|
||
|
||
||T1||/||T2|| : 4.7853
|
||
|
||
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 | 17 | | 0.691097 |
|
||
| 7 2 | 1 1 | 10 | | 0.690998 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 1 5 3 1 | 29 14 | 1277 | -0.048423 |
|
||
| 5 3 1 2 | 8 5 3 1 | 36 14 | 1284 | -0.048429 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9797
|
||
|
||
Printed all single excitations greater than 0.195771
|
||
|
||
Printed all double excitations greater than 0.040911
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 34965
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 30
|
||
Start vector guessed from diagonal
|
||
... selected element no. 37
|
||
Start vector guessed from diagonal
|
||
... selected element no. 10
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7909634050 21.5232091084
|
||
2 0.8137760080 22.1439716158
|
||
3 1.4923190742 40.6080676929
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.136026787313540
|
||
@@ 8 2 -198.113214184227701
|
||
@@ 8 3 -197.434671118035453
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.5232 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1257 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2773 % / 0.5970 %
|
||
|
||
||T1||/||T2|| : 10.6480
|
||
|
||
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 | 37 | | 0.701238 |
|
||
| 3 6 | 1 1 | 30 | | 0.701231 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 8 1 3 3 | 36 7 | (-) 612 | -0.006294 |
|
||
| 5 4 1 1 | 12 2 2 3 | 26 8 | (-) 698 | -0.005232 |
|
||
| 5 4 1 1 | 5 2 3 3 | 33 8 | (-) 705 | -0.005232 |
|
||
| 6 4 2 1 | 1 1 1 3 | 43 7 | (-) 619 | -0.006294 |
|
||
| 1 4 5 1 | 10 1 2 3 | 79 7 | (-) 655 | 0.006854 |
|
||
| 2 4 6 1 | 4 1 1 3 | 86 7 | (-) 662 | 0.006854 |
|
||
| 5 3 1 2 | 9 5 1 1 | 9 14 | (-) 1257 | -0.015235 |
|
||
| 5 3 1 2 | 2 5 2 1 | 16 14 | (-) 1264 | -0.015235 |
|
||
| 5 3 1 2 | 1 5 3 1 | 29 14 | (+) 1277 | 0.005901 |
|
||
| 5 3 1 2 | 1 5 3 1 | 29 14 | (-) 1277 | 0.005532 |
|
||
| 5 3 1 2 | 8 5 3 1 | 36 14 | (+) 1284 | 0.005900 |
|
||
| 5 3 1 2 | 8 5 3 1 | 36 14 | (-) 1284 | 0.005531 |
|
||
| 5 3 1 2 | 14 6 3 1 | 42 15 | (-) 1386 | -0.004383 |
|
||
| 6 3 2 2 | 7 6 1 1 | 49 15 | (-) 1393 | -0.004383 |
|
||
| 5 2 1 3 | 5 7 1 1 | 5 23 | (+) 2117 | -0.005948 |
|
||
| 5 2 1 3 | 5 7 1 1 | 5 23 | (-) 2117 | -0.007352 |
|
||
| 5 2 1 3 | 12 7 1 1 | 12 23 | (-) 2124 | -0.009043 |
|
||
| 2 2 6 3 | 6 3 1 1 | 88 19 | (-) 1816 | -0.009043 |
|
||
| 3 2 7 3 | 6 3 1 1 | 95 19 | (-) 1823 | -0.007352 |
|
||
| 5 7 1 6 | 1 3 1 1 | 1 32 | (-) 2977 | -0.007606 |
|
||
| 5 7 1 6 | 8 3 1 1 | 8 32 | (-) 2984 | -0.007606 |
|
||
| 5 6 1 7 | 11 2 1 1 | 11 38 | (+) 3563 | 0.014940 |
|
||
| 5 6 1 7 | 13 2 1 1 | 13 38 | (+) 3565 | 0.004798 |
|
||
| 5 6 1 7 | 13 2 2 1 | 27 38 | (-) 3579 | 0.009149 |
|
||
| 5 6 1 7 | 6 2 3 1 | 34 38 | (+) 3586 | 0.007521 |
|
||
| 5 6 1 7 | 6 2 3 1 | 34 38 | (-) 3586 | 0.007805 |
|
||
| 5 6 1 7 | 4 5 1 1 | 4 41 | (-) 3844 | -0.009291 |
|
||
| 5 6 1 7 | 12 5 3 1 | 40 41 | (+) 3880 | 0.007521 |
|
||
| 5 6 1 7 | 12 5 3 1 | 40 41 | (-) 3880 | 0.007805 |
|
||
| 6 6 2 7 | 5 2 1 1 | 47 38 | (-) 3599 | -0.003836 |
|
||
| 6 6 2 7 | 5 5 1 1 | 47 41 | (+) 3887 | 0.007711 |
|
||
| 6 6 2 7 | 5 5 1 1 | 47 41 | (-) 3887 | 0.009149 |
|
||
| 7 6 3 7 | 5 2 1 1 | 54 38 | (+) 3606 | -0.004014 |
|
||
| 7 6 3 7 | 5 2 1 1 | 54 38 | (-) 3606 | -0.004632 |
|
||
| 1 6 5 7 | 11 1 2 1 | 80 37 | (-) 3536 | -0.009291 |
|
||
| 1 6 5 7 | 1 2 2 1 | 70 38 | (-) 3622 | -0.004961 |
|
||
| 1 6 5 7 | 8 2 2 1 | 77 38 | (+) 3629 | -0.003825 |
|
||
| 1 6 5 7 | 8 2 2 1 | 77 38 | (-) 3629 | -0.004442 |
|
||
| 1 6 5 7 | 4 5 1 1 | 60 41 | (-) 3900 | -0.004633 |
|
||
| 1 6 5 7 | 11 5 1 1 | 67 41 | (-) 3907 | -0.003836 |
|
||
| 2 6 6 7 | 5 1 1 1 | 87 37 | (-) 3543 | -0.007381 |
|
||
| 2 6 6 7 | 1 5 1 1 | 83 41 | (+) 3923 | -0.003825 |
|
||
| 2 6 6 7 | 1 5 1 1 | 83 41 | (-) 3923 | -0.004442 |
|
||
| 3 6 7 7 | 4 4 1 1 | 93 40 | (-) 3837 | -0.007380 |
|
||
| 3 6 7 7 | 1 5 1 1 | 90 41 | (-) 3930 | -0.004961 |
|
||
| 6 4 1 2 | 1 1 2 1 | 8 22 | (+) 5564 | 0.004097 |
|
||
| 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.004619 |
|
||
| 6 4 1 2 | 1 2 2 1 | 8 23 | (+) 5632 | -0.004736 |
|
||
| 6 4 1 2 | 1 2 3 1 | 15 23 | (+) 5639 | 0.015048 |
|
||
| 6 4 1 2 | 1 3 2 1 | 8 24 | (+) 5700 | 0.003862 |
|
||
| 6 7 1 5 | 2 2 3 2 | 16 46 | (-) 7204 | -0.005383 |
|
||
| 5 7 2 5 | 1 2 1 2 | 22 46 | (-) 7210 | -0.005145 |
|
||
| 5 7 2 5 | 4 2 1 2 | 25 46 | (+) 7213 | 0.007273 |
|
||
| 5 7 2 5 | 6 2 1 2 | 27 46 | (-) 7215 | 0.005085 |
|
||
| 2 7 5 5 | 7 2 2 2 | 52 46 | (-) 7240 | -0.005414 |
|
||
| 1 7 6 5 | 3 2 1 2 | 55 46 | (-) 7243 | 0.004445 |
|
||
| 1 7 6 5 | 4 2 1 2 | 56 46 | (+) 7244 | 0.005704 |
|
||
| 1 7 6 5 | 6 2 1 2 | 58 46 | (-) 7246 | 0.004627 |
|
||
| 5 8 2 6 | 1 2 1 1 | 22 53 | (-) 7686 | 0.004879 |
|
||
| 5 8 2 6 | 4 2 1 1 | 25 53 | (-) 7689 | 0.004207 |
|
||
| 5 8 2 6 | 6 2 1 1 | 27 53 | (-) 7691 | -0.004969 |
|
||
| 1 8 6 6 | 4 2 1 1 | 56 53 | (-) 7720 | 0.003762 |
|
||
| 1 8 6 6 | 6 2 1 1 | 58 53 | (+) 7722 | 0.007363 |
|
||
| 1 8 6 6 | 6 2 1 1 | 58 53 | (-) 7722 | -0.004815 |
|
||
| 5 5 2 7 | 4 1 1 1 | 25 55 | (+) 7825 | -0.003965 |
|
||
| 5 5 2 7 | 4 12 1 1 | 25 66 | (+) 8573 | 0.003773 |
|
||
| 7 1 1 2 | 1 4 2 1 | 8 25 | (+) 10392 | 0.004097 |
|
||
| 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | -0.004619 |
|
||
| 7 1 1 2 | 1 5 2 1 | 8 26 | (+) 10460 | -0.004736 |
|
||
| 7 1 1 2 | 1 5 3 1 | 15 26 | (+) 10467 | 0.015048 |
|
||
| 7 1 1 2 | 1 6 2 1 | 8 27 | (+) 10528 | 0.003862 |
|
||
| 7 6 1 5 | 2 2 3 2 | 16 46 | (-) 11828 | -0.005383 |
|
||
| 8 6 2 5 | 1 2 1 2 | 22 46 | (+) 11834 | 0.007273 |
|
||
| 8 6 2 5 | 3 2 1 2 | 24 46 | (-) 11836 | -0.005085 |
|
||
| 5 6 3 5 | 11 2 1 2 | 35 46 | (-) 11847 | -0.005145 |
|
||
| 3 6 5 5 | 7 2 2 2 | 52 46 | (-) 11864 | 0.004445 |
|
||
| 4 6 6 5 | 1 2 1 2 | 53 46 | (+) 11865 | 0.005704 |
|
||
| 4 6 6 5 | 3 2 1 2 | 55 46 | (-) 11867 | -0.004627 |
|
||
| 1 6 7 5 | 11 2 1 2 | 66 46 | (-) 11878 | -0.005414 |
|
||
| 8 5 2 6 | 1 2 1 1 | 22 53 | (+) 12310 | 0.003773 |
|
||
| 8 5 2 6 | 1 5 1 1 | 22 56 | (-) 12514 | 0.004207 |
|
||
| 8 5 2 6 | 3 5 1 1 | 24 56 | (-) 12516 | 0.004969 |
|
||
| 8 5 2 6 | 1 7 1 1 | 22 58 | (+) 12650 | 0.003965 |
|
||
| 5 5 3 6 | 11 5 1 1 | 35 56 | (-) 12527 | 0.004879 |
|
||
| 4 5 6 6 | 1 5 1 1 | 53 56 | (-) 12545 | 0.003762 |
|
||
| 4 5 6 6 | 3 5 1 1 | 55 56 | (-) 12547 | 0.004815 |
|
||
| 7 1 2 1 | 3 11 1 3 | 12 37 | (+) 14936 | 0.005948 |
|
||
| 8 5 1 5 | 1 13 1 1 | 1 66 | (+) 16172 | -0.007711 |
|
||
| 8 5 1 5 | 2 13 1 1 | 2 66 | (-) 16173 | 0.003761 |
|
||
| 8 5 1 5 | 1 13 3 1 | 7 66 | (-) 16178 | 0.011766 |
|
||
| 8 5 1 5 | 3 14 2 1 | 6 67 | (+) 16220 | -0.014940 |
|
||
| 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | 0.014945 |
|
||
| 8 5 1 5 | 2 14 3 1 | 8 67 | (+) 16222 | -0.004798 |
|
||
| 8 5 1 5 | 2 14 3 1 | 8 67 | (-) 16222 | 0.003783 |
|
||
| 8 5 1 5 | 1 14 3 2 | 7 81 | (+) 16823 | -0.005006 |
|
||
| 8 5 1 5 | 1 14 3 2 | 7 81 | (-) 16823 | 0.008933 |
|
||
| 8 5 1 5 | 2 14 3 2 | 8 81 | (+) 16824 | 0.006957 |
|
||
| 8 5 1 5 | 2 14 3 2 | 8 81 | (-) 16824 | -0.007517 |
|
||
| 7 5 2 5 | 6 2 1 2 | 15 69 | (+) 16315 | 0.004015 |
|
||
| 6 5 3 5 | 1 12 1 1 | 17 65 | (-) 16145 | 0.004407 |
|
||
| 6 5 3 5 | 4 14 1 2 | 20 81 | (-) 16836 | 0.011766 |
|
||
| 4 5 5 5 | 2 13 2 1 | 28 66 | (-) 16199 | 0.007169 |
|
||
| 4 5 5 5 | 2 3 1 2 | 25 70 | (+) 16368 | 0.006176 |
|
||
| 4 5 5 5 | 1 14 2 2 | 27 81 | (-) 16843 | 0.012310 |
|
||
| 4 5 5 5 | 3 14 2 2 | 29 81 | (-) 16845 | 0.003761 |
|
||
| 3 5 6 5 | 1 12 1 1 | 30 65 | (+) 16158 | -0.005006 |
|
||
| 3 5 6 5 | 1 12 1 1 | 30 65 | (-) 16158 | 0.008933 |
|
||
| 3 5 6 5 | 2 12 1 1 | 31 65 | (+) 16159 | 0.006957 |
|
||
| 3 5 6 5 | 2 12 1 1 | 31 65 | (-) 16159 | -0.007517 |
|
||
| 3 5 6 5 | 1 13 1 1 | 30 66 | (-) 16201 | 0.004876 |
|
||
| 2 5 7 5 | 7 12 1 1 | 43 65 | (-) 16171 | 0.012310 |
|
||
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.016904 |
|
||
| 2 5 7 5 | 1 13 1 2 | 37 80 | (-) 16810 | 0.004407 |
|
||
| 8 6 1 6 | 2 1 2 1 | 5 82 | (-) 16864 | 0.007169 |
|
||
| 8 6 1 6 | 1 1 3 1 | 7 82 | (-) 16866 | 0.004876 |
|
||
| 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | 0.014946 |
|
||
| 6 6 3 6 | 5 1 1 1 | 21 82 | (-) 16880 | 0.003783 |
|
||
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | 0.016904 |
|
||
| 2 6 7 6 | 2 4 1 1 | 38 85 | (+) 17026 | 0.006176 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9950
|
||
|
||
|
||
Printed all single excitations greater than 0.199124
|
||
|
||
|
||
Printed all double excitations greater than 0.003740
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.1440 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0555 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2979 % / 0.6466 %
|
||
|
||
||T1||/||T2|| : 10.2410
|
||
|
||
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 | 37 | | -0.702156 |
|
||
| 3 6 | 1 1 | 30 | | 0.702157 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 8 1 3 3 | 36 7 | (-) 612 | -0.006392 |
|
||
| 5 4 1 1 | 12 2 2 3 | 26 8 | (-) 698 | -0.005306 |
|
||
| 5 4 1 1 | 5 2 3 3 | 33 8 | (-) 705 | 0.005306 |
|
||
| 6 4 2 1 | 1 1 1 3 | 43 7 | (-) 619 | 0.006392 |
|
||
| 1 4 5 1 | 10 1 2 3 | 79 7 | (-) 655 | 0.006964 |
|
||
| 2 4 6 1 | 4 1 1 3 | 86 7 | (-) 662 | -0.006964 |
|
||
| 5 3 1 2 | 9 5 1 1 | 9 14 | (-) 1257 | -0.015519 |
|
||
| 5 3 1 2 | 2 5 2 1 | 16 14 | (-) 1264 | 0.015519 |
|
||
| 5 3 1 2 | 1 5 3 1 | 29 14 | (+) 1277 | 0.006283 |
|
||
| 5 3 1 2 | 1 5 3 1 | 29 14 | (-) 1277 | 0.005925 |
|
||
| 5 3 1 2 | 8 5 3 1 | 36 14 | (+) 1284 | -0.006284 |
|
||
| 5 3 1 2 | 8 5 3 1 | 36 14 | (-) 1284 | -0.005925 |
|
||
| 5 3 1 2 | 14 6 3 1 | 42 15 | (-) 1386 | -0.004438 |
|
||
| 6 3 2 2 | 7 6 1 1 | 49 15 | (-) 1393 | 0.004438 |
|
||
| 5 2 1 3 | 5 7 1 1 | 5 23 | (+) 2117 | -0.006201 |
|
||
| 5 2 1 3 | 5 7 1 1 | 5 23 | (-) 2117 | -0.007510 |
|
||
| 5 2 1 3 | 12 7 1 1 | 12 23 | (-) 2124 | 0.009270 |
|
||
| 2 2 6 3 | 6 3 1 1 | 88 19 | (-) 1816 | -0.009270 |
|
||
| 3 2 7 3 | 6 3 1 1 | 95 19 | (-) 1823 | 0.007510 |
|
||
| 5 7 1 6 | 1 3 1 1 | 1 32 | (-) 2977 | -0.007730 |
|
||
| 5 7 1 6 | 8 3 1 1 | 8 32 | (-) 2984 | 0.007730 |
|
||
| 5 6 1 7 | 11 2 1 1 | 11 38 | (+) 3563 | -0.015732 |
|
||
| 5 6 1 7 | 13 2 1 1 | 13 38 | (+) 3565 | -0.005455 |
|
||
| 5 6 1 7 | 13 2 2 1 | 27 38 | (-) 3579 | 0.009319 |
|
||
| 5 6 1 7 | 6 2 3 1 | 34 38 | (+) 3586 | -0.008020 |
|
||
| 5 6 1 7 | 6 2 3 1 | 34 38 | (-) 3586 | -0.008092 |
|
||
| 5 6 1 7 | 4 5 1 1 | 4 41 | (-) 3844 | 0.011284 |
|
||
| 5 6 1 7 | 12 5 3 1 | 40 41 | (+) 3880 | 0.008021 |
|
||
| 5 6 1 7 | 12 5 3 1 | 40 41 | (-) 3880 | 0.008092 |
|
||
| 6 6 2 7 | 5 2 1 1 | 47 38 | (-) 3599 | -0.004073 |
|
||
| 6 6 2 7 | 5 5 1 1 | 47 41 | (+) 3887 | -0.007863 |
|
||
| 6 6 2 7 | 5 5 1 1 | 47 41 | (-) 3887 | -0.009319 |
|
||
| 7 6 3 7 | 5 2 1 1 | 54 38 | (+) 3606 | 0.004726 |
|
||
| 7 6 3 7 | 5 2 1 1 | 54 38 | (-) 3606 | 0.005032 |
|
||
| 1 6 5 7 | 11 1 2 1 | 80 37 | (-) 3536 | -0.011284 |
|
||
| 1 6 5 7 | 1 2 2 1 | 70 38 | (-) 3622 | -0.005054 |
|
||
| 1 6 5 7 | 8 2 2 1 | 77 38 | (+) 3629 | 0.004514 |
|
||
| 1 6 5 7 | 8 2 2 1 | 77 38 | (-) 3629 | 0.004057 |
|
||
| 1 6 5 7 | 4 5 1 1 | 60 41 | (-) 3900 | -0.005032 |
|
||
| 1 6 5 7 | 11 5 1 1 | 67 41 | (-) 3907 | 0.004073 |
|
||
| 2 6 6 7 | 5 1 1 1 | 87 37 | (-) 3543 | 0.008799 |
|
||
| 2 6 6 7 | 1 5 1 1 | 83 41 | (+) 3923 | -0.004514 |
|
||
| 2 6 6 7 | 1 5 1 1 | 83 41 | (-) 3923 | -0.004057 |
|
||
| 3 6 7 7 | 4 4 1 1 | 93 40 | (-) 3837 | -0.008799 |
|
||
| 3 6 7 7 | 1 5 1 1 | 90 41 | (-) 3930 | 0.005054 |
|
||
| 6 4 1 2 | 1 1 2 1 | 8 22 | (+) 5564 | 0.004163 |
|
||
| 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.004723 |
|
||
| 6 4 1 2 | 1 2 2 1 | 8 23 | (+) 5632 | -0.004813 |
|
||
| 6 4 1 2 | 1 2 3 1 | 15 23 | (+) 5639 | 0.015338 |
|
||
| 6 4 1 2 | 1 3 2 1 | 8 24 | (+) 5700 | 0.003914 |
|
||
| 6 7 1 5 | 2 2 3 2 | 16 46 | (-) 7204 | 0.005439 |
|
||
| 5 7 2 5 | 1 2 1 2 | 22 46 | (-) 7210 | 0.005147 |
|
||
| 5 7 2 5 | 4 2 1 2 | 25 46 | (+) 7213 | -0.007400 |
|
||
| 5 7 2 5 | 6 2 1 2 | 27 46 | (-) 7215 | -0.005147 |
|
||
| 2 7 5 5 | 7 2 2 2 | 52 46 | (-) 7240 | 0.004674 |
|
||
| 1 7 6 5 | 3 2 1 2 | 55 46 | (-) 7243 | -0.004510 |
|
||
| 1 7 6 5 | 4 2 1 2 | 56 46 | (+) 7244 | -0.005779 |
|
||
| 1 7 6 5 | 6 2 1 2 | 58 46 | (-) 7246 | -0.004674 |
|
||
| 5 8 2 6 | 1 2 1 1 | 22 53 | (-) 7686 | 0.004928 |
|
||
| 5 8 2 6 | 4 2 1 1 | 25 53 | (-) 7689 | 0.004362 |
|
||
| 5 8 2 6 | 6 2 1 1 | 27 53 | (-) 7691 | -0.004928 |
|
||
| 1 8 6 6 | 3 2 1 1 | 55 53 | (+) 7719 | 0.003913 |
|
||
| 1 8 6 6 | 4 2 1 1 | 56 53 | (+) 7720 | -0.007613 |
|
||
| 1 8 6 6 | 4 2 1 1 | 56 53 | (-) 7720 | 0.005906 |
|
||
| 7 1 1 2 | 1 4 2 1 | 8 25 | (+) 10392 | -0.004163 |
|
||
| 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | 0.004723 |
|
||
| 7 1 1 2 | 1 5 2 1 | 8 26 | (+) 10460 | 0.004813 |
|
||
| 7 1 1 2 | 1 5 3 1 | 15 26 | (+) 10467 | -0.015338 |
|
||
| 7 1 1 2 | 1 6 2 1 | 8 27 | (+) 10528 | -0.003914 |
|
||
| 7 6 1 5 | 2 2 3 2 | 16 46 | (-) 11828 | -0.005439 |
|
||
| 8 6 2 5 | 1 2 1 2 | 22 46 | (+) 11834 | 0.007400 |
|
||
| 8 6 2 5 | 3 2 1 2 | 24 46 | (-) 11836 | -0.005147 |
|
||
| 5 6 3 5 | 11 2 1 2 | 35 46 | (-) 11847 | -0.005147 |
|
||
| 3 6 5 5 | 7 2 2 2 | 52 46 | (-) 11864 | 0.004510 |
|
||
| 4 6 6 5 | 1 2 1 2 | 53 46 | (+) 11865 | 0.005779 |
|
||
| 4 6 6 5 | 3 2 1 2 | 55 46 | (-) 11867 | -0.004674 |
|
||
| 1 6 7 5 | 11 2 1 2 | 66 46 | (-) 11878 | -0.004674 |
|
||
| 8 5 2 6 | 1 5 1 1 | 22 56 | (-) 12514 | -0.004362 |
|
||
| 8 5 2 6 | 3 5 1 1 | 24 56 | (-) 12516 | -0.004928 |
|
||
| 5 5 3 6 | 11 5 1 1 | 35 56 | (-) 12527 | -0.004928 |
|
||
| 4 5 6 6 | 1 5 1 1 | 53 56 | (-) 12545 | -0.005906 |
|
||
| 7 1 2 1 | 3 11 1 3 | 12 37 | (+) 14936 | -0.006200 |
|
||
| 8 5 1 5 | 1 13 1 1 | 1 66 | (+) 16172 | -0.007863 |
|
||
| 8 5 1 5 | 1 13 3 1 | 7 66 | (-) 16178 | 0.011945 |
|
||
| 8 5 1 5 | 3 14 2 1 | 6 67 | (+) 16220 | -0.015732 |
|
||
| 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | 0.015601 |
|
||
| 8 5 1 5 | 2 14 3 1 | 8 67 | (+) 16222 | -0.005455 |
|
||
| 8 5 1 5 | 1 14 3 2 | 7 81 | (+) 16823 | 0.005083 |
|
||
| 8 5 1 5 | 1 14 3 2 | 7 81 | (-) 16823 | -0.009060 |
|
||
| 8 5 1 5 | 2 14 3 2 | 8 81 | (+) 16824 | -0.007050 |
|
||
| 8 5 1 5 | 2 14 3 2 | 8 81 | (-) 16824 | 0.007620 |
|
||
| 7 5 2 5 | 6 2 1 2 | 15 69 | (+) 16315 | 0.004727 |
|
||
| 6 5 3 5 | 1 12 1 1 | 17 65 | (-) 16145 | 0.004450 |
|
||
| 6 5 3 5 | 4 14 1 2 | 20 81 | (-) 16836 | -0.011945 |
|
||
| 4 5 5 5 | 2 13 2 1 | 28 66 | (-) 16199 | 0.007259 |
|
||
| 4 5 5 5 | 2 3 1 2 | 25 70 | (+) 16368 | 0.006244 |
|
||
| 4 5 5 5 | 1 14 2 2 | 27 81 | (-) 16843 | -0.014429 |
|
||
| 3 5 6 5 | 1 12 1 1 | 30 65 | (+) 16158 | -0.005083 |
|
||
| 3 5 6 5 | 1 12 1 1 | 30 65 | (-) 16158 | 0.009060 |
|
||
| 3 5 6 5 | 2 12 1 1 | 31 65 | (+) 16159 | 0.007050 |
|
||
| 3 5 6 5 | 2 12 1 1 | 31 65 | (-) 16159 | -0.007621 |
|
||
| 3 5 6 5 | 1 13 1 1 | 30 66 | (-) 16201 | 0.004924 |
|
||
| 2 5 7 5 | 7 12 1 1 | 43 65 | (-) 16171 | 0.014429 |
|
||
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.017312 |
|
||
| 2 5 7 5 | 1 13 1 2 | 37 80 | (-) 16810 | -0.004450 |
|
||
| 8 6 1 6 | 2 1 2 1 | 5 82 | (-) 16864 | -0.007259 |
|
||
| 8 6 1 6 | 1 1 3 1 | 7 82 | (-) 16866 | -0.004924 |
|
||
| 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | -0.015601 |
|
||
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | -0.017312 |
|
||
| 2 6 7 6 | 2 4 1 1 | 38 85 | (+) 17026 | -0.006244 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9965
|
||
|
||
|
||
Printed all single excitations greater than 0.199053
|
||
|
||
|
||
Printed all double excitations greater than 0.003887
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 40.6081 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5339 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4605 % / 1.0056 %
|
||
|
||
||T1||/||T2|| : 8.1981
|
||
|
||
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 | 17 | | 0.699790 |
|
||
| 7 2 | 1 1 | 10 | | 0.699772 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 1 5 3 1 | 29 14 | (-) 1277 | -0.024462 |
|
||
| 5 3 1 2 | 8 5 3 1 | 36 14 | (-) 1284 | -0.024464 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9902
|
||
|
||
|
||
Printed all single excitations greater than 0.198528
|
||
|
||
|
||
Printed all double excitations greater than 0.024217
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 95
|
||
Number of t2 amplitudes : 20492
|
||
Total number of amplitudes in ccsd : 20587
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -198.9269901922730526
|
||
Iter. 1: Coupled cluster CCSD energy : -198.9266072333001034
|
||
Iter. 2: Coupled cluster CCSD energy : -198.9312227659223140
|
||
Iter. 3: Coupled cluster CCSD energy : -198.9314295569104445
|
||
Iter. 4: Coupled cluster CCSD energy : -198.9314432576233855
|
||
Iter. 5: Coupled cluster CCSD energy : -198.9314564454305412
|
||
Iter. 6: Coupled cluster CCSD energy : -198.9314555523430101
|
||
Iter. 7: Coupled cluster CCSD energy : -198.9314552727827277
|
||
Iter. 8: Coupled cluster CCSD energy : -198.9314551953444266
|
||
Iter. 9: Coupled cluster CCSD energy : -198.9314551807833595
|
||
Iter. 10: Coupled cluster CCSD energy : -198.9314551792922430
|
||
|
||
CCSD energy converged to within 0.10D-07 is -198.931455179292
|
||
Final 2-norm of the CC vector function: 1.19193756D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -198.4102714617
|
||
|
||
Total RSTAR energy: -198.9269901923
|
||
|
||
Total CCSD energy: -198.9314551793
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 20587
|
||
Converging for 3 roots.
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.0153678071 27.6295635146
|
||
2 1.1070903441 30.1254607072
|
||
3 1.2081243965 32.8747371263
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -197.916087372150514
|
||
@@ 1 2 -197.824364835236167
|
||
@@ 1 3 -197.723330782801156
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.6296 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3174 %
|
||
|
||
Double Excitation Contribution : 2.6826 %
|
||
|
||
||T1||/||T2|| : 6.0231
|
||
|
||
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 | 82 | | 0.691159 |
|
||
| 7 7 | 1 1 | 89 | | -0.691159 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 6 2 | 1 1 1 1 | 82 40 | 3361 | -0.036142 |
|
||
| 7 3 7 3 | 1 1 1 1 | 89 47 | 3963 | 0.036142 |
|
||
| 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | -0.043101 |
|
||
| 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | 0.043101 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9807
|
||
|
||
Printed all single excitations greater than 0.197299
|
||
|
||
Printed all double excitations greater than 0.032757
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.1255 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5785 %
|
||
|
||
Double Excitation Contribution : 3.4215 %
|
||
|
||
||T1||/||T2|| : 5.3129
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 27 | | -0.254879 |
|
||
| 6 6 | 1 1 | 82 | | 0.641931 |
|
||
| 7 7 | 1 1 | 89 | | 0.641931 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | -0.040210 |
|
||
| 7 6 7 6 | 1 1 1 1 | 89 82 | 3998 | -0.057017 |
|
||
| 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | -0.040210 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9464
|
||
|
||
Printed all single excitations greater than 0.196549
|
||
|
||
Printed all double excitations greater than 0.036995
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.8747 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8339 %
|
||
|
||
Double Excitation Contribution : 3.1661 %
|
||
|
||
||T1||/||T2|| : 5.5303
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 27 | | 0.928757 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 3 3 | 27 27 | 378 | -0.037938 |
|
||
| 6 1 6 1 | 1 1 1 3 | 82 27 | 3348 | -0.042432 |
|
||
| 7 1 7 1 | 1 1 1 3 | 89 27 | 3943 | -0.042432 |
|
||
| 1 5 5 1 | 1 2 2 3 | 70 30 | 12643 | -0.051789 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9329
|
||
|
||
Printed all single excitations greater than 0.196808
|
||
|
||
Printed all double excitations greater than 0.035587
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 41079
|
||
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 0.9466601531 25.7599331410
|
||
2 0.9886470580 26.9024549429
|
||
3 1.1490834775 31.2681519947
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -197.984795026239027
|
||
@@ 1 2 -197.942808121305831
|
||
@@ 1 3 -197.782371701822541
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.7599 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3633 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2959 % / 0.3408 %
|
||
|
||
||T1||/||T2|| : 12.4924
|
||
|
||
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 | 82 | | 0.662963 |
|
||
| 7 7 | 1 1 | 89 | | 0.662963 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | -0.025112 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9379
|
||
|
||
|
||
Printed all single excitations greater than 0.199362
|
||
|
||
|
||
Printed all double excitations greater than 0.015959
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.9025 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1901 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2011 % / 0.6088 %
|
||
|
||
||T1||/||T2|| : 11.0665
|
||
|
||
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 | 82 | | -0.690498 |
|
||
| 7 7 | 1 1 | 89 | | 0.690498 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 89 82 | (-) 3998 | 0.032058 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9770
|
||
|
||
|
||
Printed all single excitations greater than 0.199188
|
||
|
||
|
||
Printed all double excitations greater than 0.017999
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.2682 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0216 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2611 % / 0.7173 %
|
||
|
||
||T1||/||T2|| : 10.0603
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 27 | | 0.955187 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 6 1 | 1 1 1 3 | 82 27 | (-) 3348 | -0.022003 |
|
||
| 7 1 7 1 | 1 1 1 3 | 89 27 | (-) 3943 | -0.022003 |
|
||
| 1 5 5 1 | 1 2 2 3 | 70 30 | (-) 12643 | 0.030778 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9562
|
||
|
||
|
||
Printed all single excitations greater than 0.199019
|
||
|
||
|
||
Printed all double excitations greater than 0.019783
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 18904
|
||
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 0.6190024348 16.8439130804
|
||
2 0.9416414868 25.6233682862
|
||
3 1.2087033789 32.8904920399
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -198.312452744486706
|
||
@@ 2 2 -197.989813692462235
|
||
@@ 2 3 -197.722751800363795
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8439 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1102 %
|
||
|
||
Double Excitation Contribution : 2.8898 %
|
||
|
||
||T1||/||T2|| : 5.7970
|
||
|
||
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 | 52 | | 0.954407 |
|
||
| 5 6 | 2 1 | 53 | | -0.218007 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | -0.046280 |
|
||
| 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.047749 |
|
||
| 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | -0.038105 |
|
||
| 6 5 1 1 | 6 3 1 3 | 6 31 | 11430 | -0.041257 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9829
|
||
|
||
Printed all single excitations greater than 0.197089
|
||
|
||
Printed all double excitations greater than 0.033999
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.6234 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9282 %
|
||
|
||
Double Excitation Contribution : 3.0718 %
|
||
|
||
||T1||/||T2|| : 5.6173
|
||
|
||
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 | 52 | | 0.211912 |
|
||
| 5 6 | 2 1 | 53 | | 0.944088 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.053939 |
|
||
| 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | -0.040779 |
|
||
| 5 5 2 1 | 13 4 1 3 | 34 32 | 11526 | -0.041896 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9708
|
||
|
||
Printed all single excitations greater than 0.196904
|
||
|
||
Printed all double excitations greater than 0.035053
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.8905 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3166 %
|
||
|
||
Double Excitation Contribution : 4.6834 %
|
||
|
||
||T1||/||T2|| : 4.5113
|
||
|
||
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 | 22 | | 0.963664 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 3 1 | 3 5 1 3 | 37 31 | 2077 | -0.055490 |
|
||
| 5 1 6 1 | 12 4 1 3 | 63 30 | 2035 | -0.052999 |
|
||
| 5 1 2 5 | 9 6 1 2 | 30 75 | 14446 | -0.044440 |
|
||
| 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | -0.063589 |
|
||
| 2 1 5 5 | 5 6 2 2 | 50 75 | 14466 | -0.045215 |
|
||
| 1 1 6 5 | 6 5 1 2 | 58 74 | 14406 | -0.075242 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9738
|
||
|
||
Printed all single excitations greater than 0.195260
|
||
|
||
Printed all double excitations greater than 0.043282
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 37740
|
||
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 0.5728720801 15.5886422760
|
||
2 0.8974418383 24.4206346679
|
||
3 1.1716998105 31.8835737231
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -198.358583099148404
|
||
@@ 2 2 -198.034013341000446
|
||
@@ 2 3 -197.759755368761859
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5886 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1233 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2306 % / 0.6460 %
|
||
|
||
||T1||/||T2|| : 10.6333
|
||
|
||
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 | 52 | | 0.937168 |
|
||
| 5 6 | 2 1 | 53 | | -0.302100 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | 0.025031 |
|
||
| 6 5 1 1 | 6 3 1 3 | 6 31 | (-) 11430 | 0.021088 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9852
|
||
|
||
|
||
Printed all single excitations greater than 0.199121
|
||
|
||
|
||
Printed all double excitations greater than 0.018726
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.4206 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0198 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2363 % / 0.7440 %
|
||
|
||
||T1||/||T2|| : 10.0506
|
||
|
||
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 | 52 | | 0.296601 |
|
||
| 5 6 | 2 1 | 53 | | 0.928287 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | 0.022953 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9748
|
||
|
||
|
||
Printed all single excitations greater than 0.199017
|
||
|
||
|
||
Printed all double excitations greater than 0.019801
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.8836 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5824 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3585 % / 1.0591 %
|
||
|
||
||T1||/||T2|| : 8.3392
|
||
|
||
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 | 22 | | 0.937400 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 3 1 | 3 5 1 3 | 37 31 | (-) 2077 | 0.026461 |
|
||
| 2 5 1 5 | 3 7 1 2 | 3 74 | (+) 4967 | 0.027438 |
|
||
| 2 1 5 5 | 5 6 1 2 | 43 75 | (-) 14459 | 0.035277 |
|
||
| 1 1 6 5 | 6 5 1 2 | 58 74 | (-) 14406 | 0.036700 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9396
|
||
|
||
|
||
Printed all single excitations greater than 0.198577
|
||
|
||
|
||
Printed all double excitations greater than 0.023812
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 18904
|
||
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 0.6190024348 16.8439130804
|
||
2 0.9416414868 25.6233682862
|
||
3 1.2087033789 32.8904920399
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -198.312452744486734
|
||
@@ 3 2 -197.989813692462263
|
||
@@ 3 3 -197.722751800363795
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8439 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1102 %
|
||
|
||
Double Excitation Contribution : 2.8898 %
|
||
|
||
||T1||/||T2|| : 5.7970
|
||
|
||
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 | 55 | | 0.954407 |
|
||
| 5 7 | 2 1 | 56 | | -0.218007 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | -0.046280 |
|
||
| 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | -0.038105 |
|
||
| 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.047749 |
|
||
| 8 5 2 1 | 1 7 1 3 | 22 35 | 11718 | -0.041257 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9829
|
||
|
||
Printed all single excitations greater than 0.197089
|
||
|
||
Printed all double excitations greater than 0.033999
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.6234 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9282 %
|
||
|
||
Double Excitation Contribution : 3.0718 %
|
||
|
||
||T1||/||T2|| : 5.6173
|
||
|
||
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 | 55 | | 0.211912 |
|
||
| 5 7 | 2 1 | 56 | | 0.944088 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | -0.040779 |
|
||
| 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.053939 |
|
||
| 3 5 5 1 | 5 8 2 3 | 50 36 | 11814 | -0.041896 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9708
|
||
|
||
Printed all single excitations greater than 0.196904
|
||
|
||
Printed all double excitations greater than 0.035053
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.8905 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3166 %
|
||
|
||
Double Excitation Contribution : 4.6834 %
|
||
|
||
||T1||/||T2|| : 4.5113
|
||
|
||
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 | 25 | | 0.963664 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 9 3 3 | 15 35 | 2327 | -0.052999 |
|
||
| 5 1 7 1 | 3 9 1 3 | 57 35 | 2369 | -0.055490 |
|
||
| 7 1 1 5 | 6 10 1 2 | 6 79 | 14694 | -0.075242 |
|
||
| 3 1 5 5 | 1 10 2 2 | 46 79 | 14734 | -0.044440 |
|
||
| 1 1 7 5 | 4 10 1 2 | 59 79 | 14747 | -0.045215 |
|
||
| 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | -0.063589 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9738
|
||
|
||
Printed all single excitations greater than 0.195260
|
||
|
||
Printed all double excitations greater than 0.043282
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 37740
|
||
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 0.5728720801 15.5886422760
|
||
2 0.8974418383 24.4206346679
|
||
3 1.1716998105 31.8835737231
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -198.358583099148404
|
||
@@ 3 2 -198.034013341000446
|
||
@@ 3 3 -197.759755368761859
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5886 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1233 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2306 % / 0.6460 %
|
||
|
||
||T1||/||T2|| : 10.6333
|
||
|
||
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 | 55 | | 0.937168 |
|
||
| 5 7 | 2 1 | 56 | | -0.302100 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | 0.025031 |
|
||
| 8 5 2 1 | 1 7 1 3 | 22 35 | (-) 11718 | 0.021088 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9852
|
||
|
||
|
||
Printed all single excitations greater than 0.199121
|
||
|
||
|
||
Printed all double excitations greater than 0.018726
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.4206 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0198 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2363 % / 0.7440 %
|
||
|
||
||T1||/||T2|| : 10.0506
|
||
|
||
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 | 55 | | 0.296601 |
|
||
| 5 7 | 2 1 | 56 | | 0.928287 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | 0.022953 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9748
|
||
|
||
|
||
Printed all single excitations greater than 0.199017
|
||
|
||
|
||
Printed all double excitations greater than 0.019801
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.8836 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5824 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3585 % / 1.0591 %
|
||
|
||
||T1||/||T2|| : 8.3392
|
||
|
||
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 | 25 | | 0.937400 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 7 1 | 3 9 1 3 | 57 35 | (-) 2369 | 0.026461 |
|
||
| 3 5 1 5 | 2 11 3 2 | 16 78 | (+) 5252 | 0.027438 |
|
||
| 7 1 1 5 | 6 10 1 2 | 6 79 | (-) 14694 | 0.036700 |
|
||
| 1 1 7 5 | 11 10 1 2 | 66 79 | (-) 14754 | 0.035277 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9396
|
||
|
||
|
||
Printed all single excitations greater than 0.198577
|
||
|
||
|
||
Printed all double excitations greater than 0.023812
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 17504
|
||
Converging for 3 roots.
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.0124002224 27.5488114253
|
||
2 1.0153678480 27.6295646254
|
||
3 1.3024540192 35.4415767319
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -197.919054956915829
|
||
@@ 4 2 -197.916087331327475
|
||
@@ 4 3 -197.629001160103940
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.5488 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2385 %
|
||
|
||
Double Excitation Contribution : 2.7615 %
|
||
|
||
||T1||/||T2|| : 5.9340
|
||
|
||
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 | 37 | | -0.689239 |
|
||
| 7 6 | 1 1 | 30 | | 0.689239 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | -0.037979 |
|
||
| 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | -0.037979 |
|
||
| 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | 0.037979 |
|
||
| 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | 0.037979 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9777
|
||
|
||
Printed all single excitations greater than 0.197219
|
||
|
||
Printed all double excitations greater than 0.033236
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.6296 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8715 %
|
||
|
||
Double Excitation Contribution : 3.1285 %
|
||
|
||
||T1||/||T2|| : 5.5645
|
||
|
||
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 | 37 | | 0.689574 |
|
||
| 7 6 | 1 1 | 30 | | 0.689574 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | -0.040452 |
|
||
| 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | -0.045550 |
|
||
| 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | -0.040452 |
|
||
| 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.045550 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9790
|
||
|
||
Printed all single excitations greater than 0.196847
|
||
|
||
Printed all double excitations greater than 0.035375
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.4416 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0968 %
|
||
|
||
Double Excitation Contribution : 4.9032 %
|
||
|
||
||T1||/||T2|| : 4.4040
|
||
|
||
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 | 17 | | 0.684340 |
|
||
| 3 2 | 1 1 | 10 | | 0.684315 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 1 1 5 | 3 13 1 2 | 3 82 | 16819 | -0.053358 |
|
||
| 6 1 3 5 | 3 10 1 1 | 19 66 | 16147 | -0.053356 |
|
||
| 4 1 5 5 | 3 11 2 1 | 29 67 | 16200 | -0.056583 |
|
||
| 3 1 6 5 | 7 11 1 1 | 36 67 | 16207 | -0.044964 |
|
||
| 7 2 2 6 | 4 1 1 1 | 13 83 | 16872 | -0.044966 |
|
||
| 6 2 3 6 | 4 1 1 1 | 20 83 | 16879 | -0.056584 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9761
|
||
|
||
Printed all single excitations greater than 0.195035
|
||
|
||
Printed all double excitations greater than 0.044286
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 34965
|
||
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 0.9886469290 26.9024514334
|
||
2 1.0123934714 27.5486277206
|
||
3 1.2913625576 35.1397627088
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -197.942808250279228
|
||
@@ 4 2 -197.919061707939676
|
||
@@ 4 3 -197.640092621708163
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.9025 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1901 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2011 % / 0.6088 %
|
||
|
||
||T1||/||T2|| : 11.0665
|
||
|
||
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 | 37 | | 0.690498 |
|
||
| 7 6 | 1 1 | 30 | | 0.690498 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 2 2 3 | 45 16 | (-) 1065 | 0.005666 |
|
||
| 8 2 6 1 | 2 1 1 3 | 53 15 | (+) 1005 | -0.004648 |
|
||
| 7 1 5 2 | 1 1 2 1 | 45 22 | (-) 1473 | 0.005365 |
|
||
| 7 1 5 2 | 1 4 2 1 | 45 25 | (+) 1677 | 0.005425 |
|
||
| 7 1 5 2 | 1 6 2 1 | 45 27 | (-) 1813 | -0.004999 |
|
||
| 8 1 6 2 | 3 6 1 1 | 54 27 | (-) 1822 | 0.003666 |
|
||
| 3 6 1 5 | 2 1 3 2 | 16 45 | (-) 3008 | -0.005666 |
|
||
| 4 6 2 5 | 1 1 1 2 | 22 45 | (+) 3014 | 0.005425 |
|
||
| 4 6 2 5 | 3 1 1 2 | 24 45 | (-) 3016 | -0.004999 |
|
||
| 1 6 3 5 | 11 1 1 2 | 35 45 | (-) 3027 | -0.005365 |
|
||
| 8 6 6 5 | 1 1 1 2 | 52 45 | (-) 3044 | 0.004517 |
|
||
| 8 6 6 5 | 2 1 1 2 | 53 45 | (-) 3045 | -0.005083 |
|
||
| 5 6 7 5 | 1 1 1 2 | 55 45 | (-) 3047 | -0.004534 |
|
||
| 5 6 7 5 | 12 1 1 2 | 66 45 | (-) 3058 | -0.006059 |
|
||
| 3 5 1 6 | 1 5 3 1 | 15 56 | (+) 3755 | -0.004648 |
|
||
| 4 5 2 6 | 3 6 1 1 | 24 57 | (-) 3832 | 0.003666 |
|
||
| 7 5 5 6 | 1 1 2 1 | 45 52 | (-) 3513 | 0.006059 |
|
||
| 7 5 5 6 | 1 4 2 1 | 45 55 | (-) 3717 | -0.004517 |
|
||
| 7 5 5 6 | 1 5 2 1 | 45 56 | (-) 3785 | 0.005083 |
|
||
| 7 5 5 6 | 1 7 2 1 | 45 58 | (-) 3921 | -0.004534 |
|
||
| 8 5 6 6 | 1 7 1 1 | 52 58 | (+) 3928 | 0.003928 |
|
||
| 8 5 6 6 | 3 7 1 1 | 54 58 | (+) 3930 | 0.004261 |
|
||
| 8 5 6 6 | 3 7 1 1 | 54 58 | (-) 3930 | 0.004060 |
|
||
| 5 5 7 6 | 1 6 1 1 | 55 57 | (-) 3863 | 0.004060 |
|
||
| 4 1 1 1 | 1 12 3 2 | 7 25 | (+) 5663 | -0.006140 |
|
||
| 2 2 3 2 | 4 1 1 1 | 20 40 | (+) 6321 | -0.006140 |
|
||
| 4 5 1 5 | 1 13 1 1 | 1 66 | (+) 7420 | -0.007856 |
|
||
| 4 5 1 5 | 2 13 1 1 | 2 66 | (-) 7421 | 0.003668 |
|
||
| 4 5 1 5 | 1 13 3 1 | 7 66 | (+) 7426 | -0.010206 |
|
||
| 4 5 1 5 | 1 13 3 1 | 7 66 | (-) 7426 | 0.011887 |
|
||
| 4 5 1 5 | 3 13 3 1 | 9 66 | (+) 7428 | -0.004230 |
|
||
| 4 5 1 5 | 3 14 2 1 | 6 67 | (-) 7468 | 0.014359 |
|
||
| 4 5 1 5 | 2 14 3 1 | 8 67 | (+) 7470 | -0.003978 |
|
||
| 4 5 1 5 | 1 14 3 2 | 7 81 | (+) 8071 | -0.005592 |
|
||
| 4 5 1 5 | 1 14 3 2 | 7 81 | (-) 8071 | 0.009607 |
|
||
| 4 5 1 5 | 2 14 3 2 | 8 81 | (+) 8072 | 0.006517 |
|
||
| 4 5 1 5 | 2 14 3 2 | 8 81 | (-) 8072 | -0.009194 |
|
||
| 2 5 3 5 | 1 12 1 1 | 17 65 | (-) 7393 | 0.004358 |
|
||
| 2 5 3 5 | 4 14 1 2 | 20 81 | (+) 8084 | -0.010206 |
|
||
| 2 5 3 5 | 4 14 1 2 | 20 81 | (-) 8084 | 0.011887 |
|
||
| 2 5 3 5 | 6 14 1 2 | 22 81 | (+) 8086 | -0.004230 |
|
||
| 8 5 5 5 | 2 13 2 1 | 28 66 | (+) 7447 | -0.004333 |
|
||
| 8 5 5 5 | 2 13 2 1 | 28 66 | (-) 7447 | 0.010245 |
|
||
| 8 5 5 5 | 3 13 2 1 | 29 66 | (+) 7448 | -0.003796 |
|
||
| 8 5 5 5 | 1 14 2 2 | 27 81 | (-) 8091 | 0.013821 |
|
||
| 8 5 5 5 | 2 14 2 2 | 28 81 | (+) 8092 | -0.007856 |
|
||
| 8 5 5 5 | 3 14 2 2 | 29 81 | (-) 8093 | 0.003668 |
|
||
| 7 5 6 5 | 1 12 1 1 | 30 65 | (+) 7406 | -0.005592 |
|
||
| 7 5 6 5 | 1 12 1 1 | 30 65 | (-) 7406 | 0.009607 |
|
||
| 7 5 6 5 | 2 12 1 1 | 31 65 | (+) 7407 | 0.006517 |
|
||
| 7 5 6 5 | 2 12 1 1 | 31 65 | (-) 7407 | -0.009194 |
|
||
| 7 5 6 5 | 1 13 1 1 | 30 66 | (-) 7449 | 0.005849 |
|
||
| 7 5 6 5 | 2 13 1 1 | 31 66 | (-) 7450 | -0.003885 |
|
||
| 6 5 7 5 | 7 12 1 1 | 43 65 | (-) 7419 | 0.013821 |
|
||
| 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | 0.017706 |
|
||
| 6 5 7 5 | 1 13 1 2 | 37 80 | (-) 8058 | 0.004358 |
|
||
| 4 6 1 6 | 2 1 2 1 | 5 82 | (+) 8112 | -0.004333 |
|
||
| 4 6 1 6 | 2 1 2 1 | 5 82 | (-) 8112 | 0.010245 |
|
||
| 4 6 1 6 | 3 1 2 1 | 6 82 | (+) 8113 | -0.003796 |
|
||
| 4 6 1 6 | 1 1 3 1 | 7 82 | (-) 8114 | 0.005849 |
|
||
| 4 6 1 6 | 2 1 3 1 | 8 82 | (-) 8115 | 0.003885 |
|
||
| 2 6 3 6 | 3 1 1 1 | 19 82 | (-) 8126 | 0.014359 |
|
||
| 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | 0.017706 |
|
||
| 6 6 7 6 | 1 5 1 1 | 37 86 | (+) 8316 | 0.003978 |
|
||
| 3 6 5 1 | 2 1 2 3 | 47 15 | (-) 9708 | -0.003717 |
|
||
| 7 2 1 5 | 1 2 3 2 | 15 47 | (-) 11852 | 0.003717 |
|
||
| 4 1 6 6 | 3 4 1 1 | 55 56 | (-) 12504 | 0.003927 |
|
||
| 4 1 6 6 | 1 6 1 1 | 53 58 | (+) 12638 | 0.003748 |
|
||
| 4 1 6 6 | 1 6 1 1 | 53 58 | (-) 12638 | 0.003927 |
|
||
| 8 5 1 1 | 1 8 2 2 | 4 22 | (-) 14240 | 0.006775 |
|
||
| 8 5 1 1 | 1 9 1 2 | 1 23 | (-) 14280 | 0.010130 |
|
||
| 8 5 1 1 | 2 9 1 2 | 2 23 | (-) 14281 | -0.008229 |
|
||
| 8 5 1 1 | 3 9 1 2 | 3 23 | (-) 14282 | 0.004847 |
|
||
| 8 5 1 1 | 2 9 3 2 | 8 23 | (-) 14287 | 0.007252 |
|
||
| 8 5 1 1 | 3 9 3 2 | 9 23 | (-) 14288 | -0.006524 |
|
||
| 8 5 1 1 | 3 9 1 3 | 3 37 | (-) 14884 | 0.005474 |
|
||
| 8 5 1 1 | 1 9 2 3 | 4 37 | (+) 14885 | 0.003600 |
|
||
| 8 5 1 1 | 1 9 2 3 | 4 37 | (-) 14885 | -0.006288 |
|
||
| 8 5 1 1 | 2 9 2 3 | 5 37 | (-) 14886 | 0.004824 |
|
||
| 7 5 2 1 | 2 8 1 2 | 11 22 | (-) 14247 | 0.004414 |
|
||
| 7 5 2 1 | 1 9 1 2 | 10 23 | (-) 14289 | 0.003795 |
|
||
| 7 5 2 1 | 6 10 1 3 | 15 38 | (-) 14939 | 0.006575 |
|
||
| 6 5 3 1 | 3 7 1 2 | 19 21 | (-) 14212 | 0.005474 |
|
||
| 6 5 3 1 | 4 7 1 2 | 20 21 | (+) 14213 | 0.003600 |
|
||
| 6 5 3 1 | 4 7 1 2 | 20 21 | (-) 14213 | -0.006288 |
|
||
| 6 5 3 1 | 5 7 1 2 | 21 21 | (-) 14214 | 0.004824 |
|
||
| 6 5 3 1 | 1 9 1 3 | 17 37 | (+) 14898 | 0.004477 |
|
||
| 6 5 3 1 | 2 9 1 3 | 18 37 | (+) 14899 | -0.012717 |
|
||
| 6 5 3 1 | 2 9 1 3 | 18 37 | (-) 14899 | 0.014000 |
|
||
| 6 5 3 1 | 5 9 1 3 | 21 37 | (-) 14902 | 0.004272 |
|
||
| 4 5 5 1 | 2 10 2 3 | 28 38 | (-) 14952 | 0.007252 |
|
||
| 4 5 5 1 | 3 10 2 3 | 29 38 | (-) 14953 | -0.006524 |
|
||
| 3 5 6 1 | 4 7 1 2 | 33 21 | (+) 14226 | 0.004477 |
|
||
| 3 5 6 1 | 5 7 1 2 | 34 21 | (+) 14227 | -0.012717 |
|
||
| 3 5 6 1 | 5 7 1 2 | 34 21 | (-) 14227 | 0.014000 |
|
||
| 3 5 6 1 | 2 8 1 2 | 31 22 | (-) 14267 | 0.006575 |
|
||
| 3 5 6 1 | 2 9 1 3 | 31 37 | (-) 14912 | 0.004414 |
|
||
| 3 5 6 1 | 1 10 1 3 | 30 38 | (-) 14954 | 0.003795 |
|
||
| 3 5 6 1 | 6 10 1 3 | 35 38 | (-) 14959 | 0.010130 |
|
||
| 3 5 6 1 | 7 10 1 3 | 36 38 | (-) 14960 | -0.008229 |
|
||
| 2 5 7 1 | 1 7 1 2 | 37 21 | (-) 14230 | 0.004272 |
|
||
| 2 5 7 1 | 2 9 1 3 | 38 37 | (-) 14919 | 0.006775 |
|
||
| 2 5 7 1 | 1 10 1 3 | 37 38 | (-) 14961 | 0.004847 |
|
||
| 8 1 1 5 | 2 13 1 2 | 2 82 | (-) 16818 | 0.005248 |
|
||
| 8 1 1 5 | 3 13 1 2 | 3 82 | (-) 16819 | -0.003816 |
|
||
| 6 1 3 5 | 2 10 1 1 | 18 66 | (-) 16146 | 0.005248 |
|
||
| 6 1 3 5 | 3 10 1 1 | 19 66 | (-) 16147 | -0.003816 |
|
||
| 2 1 7 5 | 1 11 1 1 | 37 67 | (-) 16208 | 0.004161 |
|
||
| 7 2 2 6 | 5 1 1 1 | 14 83 | (-) 16873 | 0.004161 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9794
|
||
|
||
|
||
Printed all single excitations greater than 0.199188
|
||
|
||
|
||
Printed all double excitations greater than 0.003600
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.5486 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0459 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2151 % / 0.7390 %
|
||
|
||
||T1||/||T2|| : 10.1889
|
||
|
||
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 | 37 | | -0.695783 |
|
||
| 7 6 | 1 1 | 30 | | 0.695783 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | 0.021581 |
|
||
| 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | -0.021581 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9845
|
||
|
||
|
||
Printed all single excitations greater than 0.199044
|
||
|
||
|
||
Printed all double excitations greater than 0.019535
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.1398 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5289 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3813 % / 1.0898 %
|
||
|
||
||T1||/||T2|| : 8.1838
|
||
|
||
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 | 17 | | 0.689863 |
|
||
| 3 2 | 1 1 | 10 | | 0.689863 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 1 1 5 | 3 13 1 2 | 3 82 | (-) 16819 | 0.028123 |
|
||
| 6 1 3 5 | 3 10 1 1 | 19 66 | (-) 16147 | 0.028122 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9764
|
||
|
||
|
||
Printed all single excitations greater than 0.198523
|
||
|
||
|
||
Printed all double excitations greater than 0.024258
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 20313
|
||
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 0.8117549548 22.0889759606
|
||
2 0.8592429271 23.3811894197
|
||
3 1.0782077105 29.3395242685
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.119700224447342
|
||
@@ 5 2 -198.072212252166338
|
||
@@ 5 3 -197.853247468796127
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.0890 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0977 %
|
||
|
||
Double Excitation Contribution : 2.9023 %
|
||
|
||
||T1||/||T2|| : 5.7840
|
||
|
||
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 | 83 | | 0.695044 |
|
||
| 3 7 | 1 1 | 90 | | -0.695044 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.053334 |
|
||
| 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | -0.042231 |
|
||
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | 0.053334 |
|
||
| 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | 0.042231 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9876
|
||
|
||
Printed all single excitations greater than 0.197076
|
||
|
||
Printed all double excitations greater than 0.034072
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.3812 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8580 %
|
||
|
||
Double Excitation Contribution : 3.1420 %
|
||
|
||
||T1||/||T2|| : 5.5522
|
||
|
||
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 | 83 | | 0.686953 |
|
||
| 3 7 | 1 1 | 90 | | 0.686953 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.052439 |
|
||
| 1 6 5 6 | 5 1 1 1 | 61 82 | 7837 | -0.037155 |
|
||
| 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | -0.039421 |
|
||
| 6 7 2 7 | 5 1 1 1 | 47 89 | 8495 | -0.037155 |
|
||
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.052439 |
|
||
| 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | -0.039421 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9773
|
||
|
||
Printed all single excitations greater than 0.196833
|
||
|
||
Printed all double excitations greater than 0.035451
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.3395 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6836 %
|
||
|
||
Double Excitation Contribution : 3.3164 %
|
||
|
||
||T1||/||T2|| : 5.3994
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 29 | | 0.959467 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 11 4 3 3 | 39 30 | 2823 | -0.071067 |
|
||
| 3 1 7 1 | 6 2 1 3 | 95 28 | 2687 | -0.048644 |
|
||
| 3 1 7 1 | 7 2 1 3 | 96 28 | 2688 | 0.047360 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9645
|
||
|
||
Printed all single excitations greater than 0.196656
|
||
|
||
Printed all double excitations greater than 0.036422
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 40530
|
||
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 0.7602652039 20.6878685650
|
||
2 0.7924653628 21.5640794611
|
||
3 1.0188243843 27.7236217646
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.171189975384465
|
||
@@ 5 2 -198.138989816462299
|
||
@@ 5 3 -197.912630794957920
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.6879 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2517 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2518 % / 0.4965 %
|
||
|
||
||T1||/||T2|| : 11.5168
|
||
|
||
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 | 83 | | 0.694634 |
|
||
| 3 7 | 1 1 | 90 | | 0.694634 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | 0.018721 |
|
||
| 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.018721 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9827
|
||
|
||
|
||
Printed all single excitations greater than 0.199250
|
||
|
||
|
||
Printed all double excitations greater than 0.017301
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.5641 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1409 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2206 % / 0.6385 %
|
||
|
||
||T1||/||T2|| : 10.7425
|
||
|
||
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 | 83 | | -0.700872 |
|
||
| 3 7 | 1 1 | 90 | | 0.700872 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 6 | 5 1 1 1 | 61 82 | (-) 7837 | -0.019468 |
|
||
| 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | -0.019316 |
|
||
| 6 7 2 7 | 5 1 1 1 | 47 89 | (-) 8495 | 0.019468 |
|
||
| 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.019316 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9919
|
||
|
||
|
||
Printed all single excitations greater than 0.199139
|
||
|
||
|
||
Printed all double excitations greater than 0.018537
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.7236 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1076 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2471 % / 0.6453 %
|
||
|
||
||T1||/||T2|| : 10.5384
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 29 | | 0.934761 |
|
||
| 5 1 | 2 3 | 30 | | -0.301711 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.022814 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9825
|
||
|
||
|
||
Printed all single excitations greater than 0.199106
|
||
|
||
|
||
Printed all double excitations greater than 0.018893
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 18904
|
||
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 0.7093742008 19.3030539276
|
||
2 0.8834423732 24.0396898443
|
||
3 1.1050478239 30.0698809078
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.222080978454898
|
||
@@ 6 2 -198.048012806100701
|
||
@@ 6 3 -197.826407355345452
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3031 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8788 %
|
||
|
||
Double Excitation Contribution : 3.1212 %
|
||
|
||
||T1||/||T2|| : 5.5712
|
||
|
||
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 | 53 | | 0.974125 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 5 7 2 3 | 74 21 | 1994 | -0.041511 |
|
||
| 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.044048 |
|
||
| 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.043224 |
|
||
| 5 5 2 5 | 2 7 1 2 | 23 74 | 11515 | -0.036149 |
|
||
| 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.061006 |
|
||
| 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | -0.043942 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9805
|
||
|
||
Printed all single excitations greater than 0.196854
|
||
|
||
Printed all double excitations greater than 0.035334
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.0397 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6244 %
|
||
|
||
Double Excitation Contribution : 3.3756 %
|
||
|
||
||T1||/||T2|| : 5.3502
|
||
|
||
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 | 54 | | 0.964479 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 6 7 2 3 | 75 21 | 1995 | -0.039470 |
|
||
| 6 5 1 5 | 3 9 3 2 | 17 76 | 11645 | -0.064253 |
|
||
| 5 5 2 5 | 3 9 1 2 | 24 76 | 11652 | -0.048454 |
|
||
| 2 5 5 5 | 5 8 1 2 | 43 75 | 11603 | -0.041924 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9695
|
||
|
||
Printed all single excitations greater than 0.196595
|
||
|
||
Printed all double excitations greater than 0.036745
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.0699 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1919 %
|
||
|
||
Double Excitation Contribution : 4.8081 %
|
||
|
||
||T1||/||T2|| : 4.4495
|
||
|
||
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 | 22 | | 0.923920 |
|
||
| 5 2 | 2 1 | 23 | | -0.260888 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 8 1 1 1 | 8 22 | 2024 | -0.074720 |
|
||
| 7 5 3 6 | 7 13 1 1 | 56 64 | 6104 | -0.048270 |
|
||
| 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.074070 |
|
||
| 5 1 2 1 | 2 5 1 3 | 23 31 | 8591 | -0.047558 |
|
||
| 8 1 3 1 | 2 5 1 3 | 37 31 | 8605 | -0.047825 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9693
|
||
|
||
Printed all single excitations greater than 0.195133
|
||
|
||
Printed all double excitations greater than 0.043855
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 37740
|
||
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 0.6906488401 18.7935109418
|
||
2 0.8735497832 23.7704987776
|
||
3 1.0653116279 28.9886040107
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.240806339204056
|
||
@@ 6 2 -198.057905396077189
|
||
@@ 6 3 -197.866143551371778
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.7935 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0737 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2543 % / 0.6719 %
|
||
|
||
||T1||/||T2|| : 10.3422
|
||
|
||
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 | 53 | | 0.987335 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 5 7 2 3 | 74 21 | (-) 1994 | -0.020841 |
|
||
| 6 5 1 5 | 2 7 3 2 | 16 74 | (-) 11508 | 0.023071 |
|
||
| 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | 0.026696 |
|
||
| 1 5 6 5 | 13 7 1 2 | 65 74 | (-) 11557 | 0.022709 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9884
|
||
|
||
|
||
Printed all single excitations greater than 0.199072
|
||
|
||
|
||
Printed all double excitations greater than 0.019248
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.7705 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0105 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2410 % / 0.7485 %
|
||
|
||
||T1||/||T2|| : 10.0030
|
||
|
||
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 | 54 | | 0.976956 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 6 7 2 3 | 75 21 | (-) 1995 | -0.019898 |
|
||
| 6 5 1 5 | 3 9 3 2 | 17 76 | (-) 11645 | 0.029151 |
|
||
| 5 5 2 5 | 3 9 1 2 | 24 76 | (-) 11652 | 0.024858 |
|
||
| 2 5 5 5 | 5 8 1 2 | 43 75 | (-) 11603 | 0.021744 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9782
|
||
|
||
|
||
Printed all single excitations greater than 0.199008
|
||
|
||
|
||
Printed all double excitations greater than 0.019895
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.9886 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5796 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3357 % / 1.0848 %
|
||
|
||
||T1||/||T2|| : 8.3307
|
||
|
||
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 | 22 | | 0.902306 |
|
||
| 5 2 | 2 1 | 23 | | -0.351533 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 9 7 3 3 | 37 21 | (+) 1957 | 0.026538 |
|
||
| 5 1 1 2 | 8 1 1 1 | 8 22 | (-) 2024 | -0.037820 |
|
||
| 7 5 3 6 | 7 13 1 1 | 56 64 | (-) 6104 | -0.024178 |
|
||
| 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.034801 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9704
|
||
|
||
|
||
Printed all single excitations greater than 0.198574
|
||
|
||
|
||
Printed all double excitations greater than 0.023836
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 18904
|
||
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 0.7093742008 19.3030539276
|
||
2 0.8834423732 24.0396898443
|
||
3 1.1050478239 30.0698809078
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.222080978454898
|
||
@@ 7 2 -198.048012806100729
|
||
@@ 7 3 -197.826407355345452
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3031 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8788 %
|
||
|
||
Double Excitation Contribution : 3.1212 %
|
||
|
||
||T1||/||T2|| : 5.5712
|
||
|
||
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 | 56 | | 0.974125 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 8 7 2 3 | 77 21 | 1997 | -0.041511 |
|
||
| 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.044048 |
|
||
| 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | -0.043942 |
|
||
| 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.061006 |
|
||
| 5 5 3 5 | 5 11 1 2 | 29 78 | 14717 | -0.036149 |
|
||
| 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.043224 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9805
|
||
|
||
Printed all single excitations greater than 0.196854
|
||
|
||
Printed all double excitations greater than 0.035334
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.0397 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6244 %
|
||
|
||
Double Excitation Contribution : 3.3756 %
|
||
|
||
||T1||/||T2|| : 5.3502
|
||
|
||
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 | 57 | | 0.964479 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 9 7 2 3 | 78 21 | 1998 | -0.039470 |
|
||
| 5 5 3 5 | 6 13 1 2 | 30 80 | 14854 | -0.048454 |
|
||
| 5 5 3 5 | 13 13 1 2 | 37 80 | 14861 | -0.064253 |
|
||
| 1 5 7 5 | 8 12 1 2 | 63 79 | 14819 | -0.041924 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9695
|
||
|
||
Printed all single excitations greater than 0.196595
|
||
|
||
Printed all double excitations greater than 0.036745
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.0699 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1919 %
|
||
|
||
Double Excitation Contribution : 4.8081 %
|
||
|
||
||T1||/||T2|| : 4.4495
|
||
|
||
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 | 25 | | 0.923920 |
|
||
| 5 3 | 2 1 | 26 | | -0.260888 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 2 | 11 1 1 1 | 11 22 | 2027 | -0.074720 |
|
||
| 1 5 5 7 | 7 5 1 1 | 63 59 | 5631 | -0.048270 |
|
||
| 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.074070 |
|
||
| 5 1 3 1 | 12 9 1 3 | 36 35 | 11800 | -0.047558 |
|
||
| 1 1 7 1 | 2 9 1 3 | 57 35 | 11821 | -0.047825 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9693
|
||
|
||
Printed all single excitations greater than 0.195133
|
||
|
||
Printed all double excitations greater than 0.043855
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 37740
|
||
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 0.6906488401 18.7935109418
|
||
2 0.8735497832 23.7704987776
|
||
3 1.0653116279 28.9886040107
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.240806339204084
|
||
@@ 7 2 -198.057905396077189
|
||
@@ 7 3 -197.866143551371806
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.7935 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0737 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2543 % / 0.6719 %
|
||
|
||
||T1||/||T2|| : 10.3422
|
||
|
||
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 | 56 | | 0.987335 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 8 7 2 3 | 77 21 | (-) 1997 | -0.020841 |
|
||
| 7 5 1 5 | 3 12 1 2 | 3 79 | (-) 14759 | 0.022709 |
|
||
| 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | 0.026696 |
|
||
| 5 5 3 5 | 12 11 1 2 | 36 78 | (-) 14724 | 0.023071 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9884
|
||
|
||
|
||
Printed all single excitations greater than 0.199072
|
||
|
||
|
||
Printed all double excitations greater than 0.019248
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.7705 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0105 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2410 % / 0.7485 %
|
||
|
||
||T1||/||T2|| : 10.0030
|
||
|
||
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 | 57 | | 0.976956 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 9 7 2 3 | 78 21 | (-) 1998 | -0.019898 |
|
||
| 5 5 3 5 | 6 13 1 2 | 30 80 | (-) 14854 | 0.024858 |
|
||
| 5 5 3 5 | 13 13 1 2 | 37 80 | (-) 14861 | 0.029151 |
|
||
| 1 5 7 5 | 8 12 1 2 | 63 79 | (-) 14819 | 0.021744 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9782
|
||
|
||
|
||
Printed all single excitations greater than 0.199008
|
||
|
||
|
||
Printed all double excitations greater than 0.019895
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.9886 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5796 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3357 % / 1.0848 %
|
||
|
||
||T1||/||T2|| : 8.3307
|
||
|
||
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 | 25 | | 0.902306 |
|
||
| 5 3 | 2 1 | 26 | | -0.351533 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 12 7 3 3 | 40 21 | (+) 1960 | 0.026538 |
|
||
| 5 4 1 2 | 11 1 1 1 | 11 22 | (-) 2027 | -0.037820 |
|
||
| 1 5 5 7 | 7 5 1 1 | 63 59 | (-) 5631 | -0.024178 |
|
||
| 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | -0.034801 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9704
|
||
|
||
|
||
Printed all single excitations greater than 0.198574
|
||
|
||
|
||
Printed all double excitations greater than 0.023836
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 17504
|
||
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 0.8117549801 22.0889766482
|
||
2 0.8137953578 22.1444981506
|
||
3 1.5075052689 41.0213050719
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.119700199178340
|
||
@@ 8 2 -198.117659821446807
|
||
@@ 8 3 -197.423949910345556
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.0890 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0976 %
|
||
|
||
Double Excitation Contribution : 2.9024 %
|
||
|
||
||T1||/||T2|| : 5.7840
|
||
|
||
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 | 37 | | 0.695044 |
|
||
| 3 6 | 1 1 | 30 | | 0.695044 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | -0.039320 |
|
||
| 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.039320 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9845
|
||
|
||
Printed all single excitations greater than 0.197076
|
||
|
||
Printed all double excitations greater than 0.034073
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.1445 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2375 %
|
||
|
||
Double Excitation Contribution : 2.7625 %
|
||
|
||
||T1||/||T2|| : 5.9328
|
||
|
||
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 | 37 | | -0.695315 |
|
||
| 3 6 | 1 1 | 30 | | 0.695316 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | -0.038696 |
|
||
| 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | 0.038696 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9848
|
||
|
||
Printed all single excitations greater than 0.197218
|
||
|
||
Printed all double excitations greater than 0.033242
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 41.0213 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1994 %
|
||
|
||
Double Excitation Contribution : 4.8006 %
|
||
|
||
||T1||/||T2|| : 4.4531
|
||
|
||
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 | 17 | | 0.688447 |
|
||
| 7 2 | 1 1 | 10 | | 0.688360 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 1 5 3 1 | 29 14 | 1277 | -0.052756 |
|
||
| 5 3 1 2 | 8 5 3 1 | 36 14 | 1284 | -0.052763 |
|
||
| 5 6 1 7 | 4 2 1 1 | 4 38 | 3556 | -0.051557 |
|
||
| 5 6 1 7 | 10 5 2 1 | 24 41 | 3864 | -0.051564 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9791
|
||
|
||
Printed all single excitations greater than 0.195140
|
||
|
||
Printed all double excitations greater than 0.043821
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 34965
|
||
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 0.7924659697 21.5640959752
|
||
2 0.8150994018 22.1799829924
|
||
3 1.4945401749 40.6685069154
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.138989209576920
|
||
@@ 8 2 -198.116355777465571
|
||
@@ 8 3 -197.436915004430460
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.5641 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1409 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2206 % / 0.6384 %
|
||
|
||
||T1||/||T2|| : 10.7426
|
||
|
||
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 | 37 | | 0.700872 |
|
||
| 3 6 | 1 1 | 30 | | 0.700872 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.018805 |
|
||
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | 0.018805 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9915
|
||
|
||
|
||
Printed all single excitations greater than 0.199139
|
||
|
||
|
||
Printed all double excitations greater than 0.018537
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.1800 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0599 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2426 % / 0.6974 %
|
||
|
||
||T1||/||T2|| : 10.2652
|
||
|
||
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 | 37 | | -0.701792 |
|
||
| 3 6 | 1 1 | 30 | | 0.701794 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 8 1 3 3 | 36 7 | (-) 612 | -0.005988 |
|
||
| 5 4 1 1 | 12 2 2 3 | 26 8 | (-) 698 | -0.005197 |
|
||
| 5 4 1 1 | 5 2 3 3 | 33 8 | (-) 705 | 0.005197 |
|
||
| 6 4 2 1 | 1 1 1 3 | 43 7 | (-) 619 | 0.005987 |
|
||
| 1 4 5 1 | 10 1 2 3 | 79 7 | (-) 655 | 0.006880 |
|
||
| 2 4 6 1 | 4 1 1 3 | 86 7 | (-) 662 | -0.006880 |
|
||
| 5 3 1 2 | 9 5 1 1 | 9 14 | (-) 1257 | -0.014978 |
|
||
| 5 3 1 2 | 2 5 2 1 | 16 14 | (-) 1264 | 0.014978 |
|
||
| 5 3 1 2 | 1 5 3 1 | 29 14 | (+) 1277 | 0.005588 |
|
||
| 5 3 1 2 | 1 5 3 1 | 29 14 | (-) 1277 | 0.005361 |
|
||
| 5 3 1 2 | 8 5 3 1 | 36 14 | (+) 1284 | -0.005588 |
|
||
| 5 3 1 2 | 8 5 3 1 | 36 14 | (-) 1284 | -0.005361 |
|
||
| 5 3 1 2 | 14 6 3 1 | 42 15 | (-) 1386 | -0.004412 |
|
||
| 6 3 2 2 | 7 6 1 1 | 49 15 | (-) 1393 | 0.004412 |
|
||
| 1 3 5 2 | 13 4 2 1 | 82 13 | (-) 1234 | -0.004599 |
|
||
| 2 3 6 2 | 7 4 1 1 | 89 13 | (-) 1241 | 0.004599 |
|
||
| 5 2 1 3 | 5 7 1 1 | 5 23 | (-) 2117 | -0.005914 |
|
||
| 5 2 1 3 | 12 7 1 1 | 12 23 | (-) 2124 | 0.008149 |
|
||
| 2 2 6 3 | 6 3 1 1 | 88 19 | (-) 1816 | -0.008149 |
|
||
| 3 2 7 3 | 6 3 1 1 | 95 19 | (-) 1823 | 0.005913 |
|
||
| 5 7 1 6 | 1 3 1 1 | 1 32 | (-) 2977 | -0.007065 |
|
||
| 5 7 1 6 | 8 3 1 1 | 8 32 | (-) 2984 | 0.007065 |
|
||
| 5 6 1 7 | 1 2 1 1 | 1 38 | (-) 3553 | 0.004001 |
|
||
| 5 6 1 7 | 11 2 1 1 | 11 38 | (+) 3563 | -0.013244 |
|
||
| 5 6 1 7 | 13 2 1 1 | 13 38 | (+) 3565 | -0.004843 |
|
||
| 5 6 1 7 | 13 2 2 1 | 27 38 | (-) 3579 | 0.008673 |
|
||
| 5 6 1 7 | 6 2 3 1 | 34 38 | (+) 3586 | -0.007011 |
|
||
| 5 6 1 7 | 6 2 3 1 | 34 38 | (-) 3586 | -0.007027 |
|
||
| 5 6 1 7 | 4 5 1 1 | 4 41 | (-) 3844 | 0.011242 |
|
||
| 5 6 1 7 | 14 5 1 1 | 14 41 | (-) 3854 | -0.004001 |
|
||
| 5 6 1 7 | 12 5 3 1 | 40 41 | (+) 3880 | 0.007011 |
|
||
| 5 6 1 7 | 12 5 3 1 | 40 41 | (-) 3880 | 0.007027 |
|
||
| 6 6 2 7 | 5 5 1 1 | 47 41 | (+) 3887 | -0.007263 |
|
||
| 6 6 2 7 | 5 5 1 1 | 47 41 | (-) 3887 | -0.008673 |
|
||
| 7 6 3 7 | 5 2 1 1 | 54 38 | (+) 3606 | 0.004548 |
|
||
| 7 6 3 7 | 5 2 1 1 | 54 38 | (-) 3606 | 0.005057 |
|
||
| 1 6 5 7 | 11 1 2 1 | 80 37 | (-) 3536 | -0.011242 |
|
||
| 1 6 5 7 | 1 2 2 1 | 70 38 | (-) 3622 | -0.005148 |
|
||
| 1 6 5 7 | 4 5 1 1 | 60 41 | (-) 3900 | -0.005057 |
|
||
| 2 6 6 7 | 5 1 1 1 | 87 37 | (-) 3543 | 0.006875 |
|
||
| 3 6 7 7 | 4 4 1 1 | 93 40 | (-) 3837 | -0.006875 |
|
||
| 3 6 7 7 | 1 5 1 1 | 90 41 | (-) 3930 | 0.005148 |
|
||
| 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.005015 |
|
||
| 6 4 1 2 | 1 2 2 1 | 8 23 | (+) 5632 | -0.004002 |
|
||
| 6 4 1 2 | 1 2 3 1 | 15 23 | (+) 5639 | 0.013619 |
|
||
| 6 7 1 5 | 2 2 3 2 | 16 46 | (-) 7204 | 0.005900 |
|
||
| 5 7 2 5 | 1 2 1 2 | 22 46 | (-) 7210 | 0.005383 |
|
||
| 5 7 2 5 | 4 2 1 2 | 25 46 | (+) 7213 | -0.006100 |
|
||
| 5 7 2 5 | 6 2 1 2 | 27 46 | (-) 7215 | -0.005383 |
|
||
| 2 7 5 5 | 7 2 2 2 | 52 46 | (-) 7240 | 0.004960 |
|
||
| 1 7 6 5 | 3 2 1 2 | 55 46 | (-) 7243 | -0.005803 |
|
||
| 1 7 6 5 | 4 2 1 2 | 56 46 | (+) 7244 | -0.006007 |
|
||
| 1 7 6 5 | 4 2 1 2 | 56 46 | (-) 7244 | 0.005063 |
|
||
| 1 7 6 5 | 6 2 1 2 | 58 46 | (-) 7246 | -0.004960 |
|
||
| 5 8 2 6 | 1 2 1 1 | 22 53 | (-) 7686 | 0.005472 |
|
||
| 5 8 2 6 | 4 2 1 1 | 25 53 | (-) 7689 | 0.005599 |
|
||
| 5 8 2 6 | 6 2 1 1 | 27 53 | (-) 7691 | -0.005472 |
|
||
| 1 8 6 6 | 3 2 1 1 | 55 53 | (+) 7719 | 0.005253 |
|
||
| 1 8 6 6 | 4 2 1 1 | 56 53 | (+) 7720 | -0.010471 |
|
||
| 1 8 6 6 | 4 2 1 1 | 56 53 | (-) 7720 | 0.009239 |
|
||
| 5 5 2 7 | 4 1 1 1 | 25 55 | (+) 7825 | -0.003897 |
|
||
| 5 5 2 7 | 4 12 1 1 | 25 66 | (+) 8573 | -0.003897 |
|
||
| 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | 0.005015 |
|
||
| 7 1 1 2 | 1 5 2 1 | 8 26 | (+) 10460 | 0.004002 |
|
||
| 7 1 1 2 | 1 5 3 1 | 15 26 | (+) 10467 | -0.013619 |
|
||
| 7 6 1 5 | 2 2 3 2 | 16 46 | (-) 11828 | -0.005900 |
|
||
| 8 6 2 5 | 1 2 1 2 | 22 46 | (+) 11834 | 0.006100 |
|
||
| 8 6 2 5 | 3 2 1 2 | 24 46 | (-) 11836 | -0.005383 |
|
||
| 5 6 3 5 | 11 2 1 2 | 35 46 | (-) 11847 | -0.005383 |
|
||
| 3 6 5 5 | 7 2 2 2 | 52 46 | (-) 11864 | 0.005803 |
|
||
| 4 6 6 5 | 1 2 1 2 | 53 46 | (+) 11865 | 0.006007 |
|
||
| 4 6 6 5 | 1 2 1 2 | 53 46 | (-) 11865 | -0.005063 |
|
||
| 4 6 6 5 | 3 2 1 2 | 55 46 | (-) 11867 | -0.004960 |
|
||
| 1 6 7 5 | 11 2 1 2 | 66 46 | (-) 11878 | -0.004960 |
|
||
| 8 5 2 6 | 1 2 1 1 | 22 53 | (+) 12310 | 0.003897 |
|
||
| 8 5 2 6 | 1 5 1 1 | 22 56 | (-) 12514 | -0.005599 |
|
||
| 8 5 2 6 | 3 5 1 1 | 24 56 | (-) 12516 | -0.005472 |
|
||
| 8 5 2 6 | 1 7 1 1 | 22 58 | (+) 12650 | -0.003897 |
|
||
| 5 5 3 6 | 11 5 1 1 | 35 56 | (-) 12527 | -0.005472 |
|
||
| 4 5 6 6 | 1 5 1 1 | 53 56 | (-) 12545 | -0.009239 |
|
||
| 8 5 1 5 | 1 13 1 1 | 1 66 | (+) 16172 | -0.007263 |
|
||
| 8 5 1 5 | 2 13 1 1 | 2 66 | (-) 16173 | 0.003945 |
|
||
| 8 5 1 5 | 1 13 3 1 | 7 66 | (-) 16178 | 0.011485 |
|
||
| 8 5 1 5 | 3 14 2 1 | 6 67 | (+) 16220 | -0.013244 |
|
||
| 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | 0.016075 |
|
||
| 8 5 1 5 | 2 14 3 1 | 8 67 | (+) 16222 | -0.004843 |
|
||
| 8 5 1 5 | 1 14 3 2 | 7 81 | (+) 16823 | 0.004392 |
|
||
| 8 5 1 5 | 1 14 3 2 | 7 81 | (-) 16823 | -0.010321 |
|
||
| 8 5 1 5 | 2 14 3 2 | 8 81 | (+) 16824 | -0.005897 |
|
||
| 8 5 1 5 | 2 14 3 2 | 8 81 | (-) 16824 | 0.006946 |
|
||
| 7 5 2 5 | 6 2 1 2 | 15 69 | (+) 16315 | 0.004548 |
|
||
| 6 5 3 5 | 1 12 1 1 | 17 65 | (-) 16145 | 0.004961 |
|
||
| 6 5 3 5 | 4 14 1 2 | 20 81 | (-) 16836 | -0.011485 |
|
||
| 4 5 5 5 | 2 13 2 1 | 28 66 | (-) 16199 | 0.008186 |
|
||
| 4 5 5 5 | 2 3 1 2 | 25 70 | (+) 16368 | 0.005237 |
|
||
| 4 5 5 5 | 1 14 2 2 | 27 81 | (-) 16843 | -0.015852 |
|
||
| 4 5 5 5 | 3 14 2 2 | 29 81 | (-) 16845 | -0.003945 |
|
||
| 3 5 6 5 | 1 12 1 1 | 30 65 | (+) 16158 | -0.004392 |
|
||
| 3 5 6 5 | 1 12 1 1 | 30 65 | (-) 16158 | 0.010321 |
|
||
| 3 5 6 5 | 2 12 1 1 | 31 65 | (+) 16159 | 0.005896 |
|
||
| 3 5 6 5 | 2 12 1 1 | 31 65 | (-) 16159 | -0.006946 |
|
||
| 3 5 6 5 | 1 13 1 1 | 30 66 | (-) 16201 | 0.005581 |
|
||
| 3 5 6 5 | 2 13 1 1 | 31 66 | (-) 16202 | -0.004001 |
|
||
| 2 5 7 5 | 7 12 1 1 | 43 65 | (-) 16171 | 0.015852 |
|
||
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.019111 |
|
||
| 2 5 7 5 | 1 13 1 2 | 37 80 | (-) 16810 | -0.004961 |
|
||
| 8 6 1 6 | 2 1 2 1 | 5 82 | (-) 16864 | -0.008186 |
|
||
| 8 6 1 6 | 1 1 3 1 | 7 82 | (-) 16866 | -0.005581 |
|
||
| 8 6 1 6 | 2 1 3 1 | 8 82 | (-) 16867 | -0.004001 |
|
||
| 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | -0.016075 |
|
||
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | -0.019111 |
|
||
| 2 6 7 6 | 2 4 1 1 | 38 85 | (+) 17026 | -0.005237 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9960
|
||
|
||
|
||
Printed all single excitations greater than 0.199058
|
||
|
||
|
||
Printed all double excitations greater than 0.003878
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 40.6685 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4482 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3707 % / 1.1812 %
|
||
|
||
||T1||/||T2|| : 7.9650
|
||
|
||
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 | 17 | | 0.699107 |
|
||
| 7 2 | 1 1 | 10 | | 0.698952 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 1 5 3 1 | 29 14 | (-) 1277 | -0.027198 |
|
||
| 5 3 1 2 | 8 5 3 1 | 36 14 | (-) 1284 | -0.027209 |
|
||
| 5 6 1 7 | 4 2 1 1 | 4 38 | (-) 3556 | -0.026542 |
|
||
| 5 6 1 7 | 10 5 2 1 | 24 41 | (-) 3864 | -0.026549 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9900
|
||
|
||
|
||
Printed all single excitations greater than 0.198442
|
||
|
||
|
||
Printed all double excitations greater than 0.024914
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 95
|
||
Number of t2 amplitudes : 20492
|
||
Total number of amplitudes in ccsd : 20587
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -198.9314551792922430
|
||
Iter. 1: Coupled cluster CC3 energy : -198.9423433485902706
|
||
Iter. 2: Coupled cluster CC3 energy : -198.9421313918245744
|
||
Iter. 3: Coupled cluster CC3 energy : -198.9422669322530624
|
||
Iter. 4: Coupled cluster CC3 energy : -198.9422854834178906
|
||
Iter. 5: Coupled cluster CC3 energy : -198.9422812316387024
|
||
Iter. 6: Coupled cluster CC3 energy : -198.9422814533842541
|
||
Iter. 7: Coupled cluster CC3 energy : -198.9422814804875088
|
||
Iter. 8: Coupled cluster CC3 energy : -198.9422814547131395
|
||
Iter. 9: Coupled cluster CC3 energy : -198.9422814543381435
|
||
|
||
CC3 energy converged to within 0.10D-07 is -198.942281454338
|
||
Final 2-norm of the CC vector function: 9.99850232D-08
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -198.4102714617
|
||
|
||
Total RSTAR energy: -198.9314551793
|
||
|
||
Total CC3 energy: -198.9422814543
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 20587
|
||
Converging for 3 roots.
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.208124
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.0167858997 27.6681517767
|
||
2 1.1073757458 30.1332268839
|
||
3 1.2080396611 32.8724313593
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -197.925495554611302
|
||
@@ 1 2 -197.834905708532773
|
||
@@ 1 3 -197.734241793228023
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.6682 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7002 %
|
||
|
||
Double Excitation Contribution : 3.2998 %
|
||
|
||
||T1||/||T2|| : 5.4134
|
||
|
||
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 | 82 | | 0.688826 |
|
||
| 7 7 | 1 1 | 89 | | -0.688826 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 6 2 | 1 1 1 1 | 82 40 | 3361 | -0.039289 |
|
||
| 7 3 7 3 | 1 1 1 1 | 89 47 | 3963 | 0.039289 |
|
||
| 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | -0.049117 |
|
||
| 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | 0.049117 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9782
|
||
|
||
Printed all single excitations greater than 0.196672
|
||
|
||
Printed all double excitations greater than 0.036331
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.1332 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3327 %
|
||
|
||
Double Excitation Contribution : 4.6673 %
|
||
|
||
||T1||/||T2|| : 4.5195
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 27 | | -0.250407 |
|
||
| 6 6 | 1 1 | 82 | | 0.638176 |
|
||
| 7 7 | 1 1 | 89 | | 0.638176 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | -0.047127 |
|
||
| 7 6 7 6 | 1 1 1 1 | 89 82 | 3998 | -0.068445 |
|
||
| 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | -0.047127 |
|
||
| 5 5 6 6 | 2 1 1 1 | 53 52 | 5990 | -0.048547 |
|
||
| 5 5 7 7 | 2 1 1 1 | 56 55 | 8501 | -0.048547 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9440
|
||
|
||
Printed all single excitations greater than 0.195277
|
||
|
||
Printed all double excitations greater than 0.043208
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.8724 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0454 %
|
||
|
||
Double Excitation Contribution : 3.9546 %
|
||
|
||
||T1||/||T2|| : 4.9282
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 27 | | 0.925798 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 3 3 | 27 27 | 378 | -0.042372 |
|
||
| 6 1 6 1 | 1 1 1 3 | 82 27 | 3348 | -0.050949 |
|
||
| 7 1 7 1 | 1 1 1 3 | 89 27 | 3943 | -0.050949 |
|
||
| 1 5 5 1 | 1 2 2 3 | 70 30 | 12643 | -0.056452 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9313
|
||
|
||
Printed all single excitations greater than 0.196005
|
||
|
||
Printed all double excitations greater than 0.039773
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.208040
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.016786 27.668148
|
||
2 1.107376 30.133222
|
||
3 1.208040 32.872427
|
||
|
||
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -197.734241947337125
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.6681 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7002 %
|
||
|
||
Double Excitation Contribution : 3.2998 %
|
||
|
||
||T1||/||T2|| : 5.4134
|
||
|
||
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 | 82 | | 0.688826 |
|
||
| 7 7 | 1 1 | 89 | | -0.688826 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 6 2 | 1 1 1 1 | 82 40 | 3361 | -0.039289 |
|
||
| 7 3 7 3 | 1 1 1 1 | 89 47 | 3963 | 0.039289 |
|
||
| 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | -0.049117 |
|
||
| 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | 0.049117 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9782
|
||
|
||
Printed all single excitations greater than 0.196672
|
||
|
||
Printed all double excitations greater than 0.036331
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.1332 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3327 %
|
||
|
||
Double Excitation Contribution : 4.6673 %
|
||
|
||
||T1||/||T2|| : 4.5195
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 27 | | -0.250407 |
|
||
| 6 6 | 1 1 | 82 | | 0.638176 |
|
||
| 7 7 | 1 1 | 89 | | 0.638176 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | -0.047127 |
|
||
| 7 6 7 6 | 1 1 1 1 | 89 82 | 3998 | -0.068445 |
|
||
| 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | -0.047127 |
|
||
| 5 5 6 6 | 2 1 1 1 | 53 52 | 5990 | -0.048547 |
|
||
| 5 5 7 7 | 2 1 1 1 | 56 55 | 8501 | -0.048547 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9440
|
||
|
||
Printed all single excitations greater than 0.195277
|
||
|
||
Printed all double excitations greater than 0.043208
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.8724 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0454 %
|
||
|
||
Double Excitation Contribution : 3.9546 %
|
||
|
||
||T1||/||T2|| : 4.9282
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 27 | | 0.925798 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 3 3 | 27 27 | 378 | -0.042372 |
|
||
| 6 1 6 1 | 1 1 1 3 | 82 27 | 3348 | -0.050949 |
|
||
| 7 1 7 1 | 1 1 1 3 | 89 27 | 3943 | -0.050949 |
|
||
| 1 5 5 1 | 1 2 2 3 | 70 30 | 12643 | -0.056452 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9313
|
||
|
||
Printed all single excitations greater than 0.196005
|
||
|
||
Printed all double excitations greater than 0.039773
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.107376
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.016695 27.665674
|
||
2 1.107267 30.130273
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.107267
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.016695 27.665669
|
||
2 1.107267 30.130267
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -197.835014486165619
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.6657 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7167 %
|
||
|
||
Double Excitation Contribution : 3.2833 %
|
||
|
||
||T1||/||T2|| : 5.4274
|
||
|
||
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 | 82 | | 0.688885 |
|
||
| 7 7 | 1 1 | 89 | | -0.688885 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 6 2 | 1 1 1 1 | 82 40 | 3361 | -0.039207 |
|
||
| 7 3 7 3 | 1 1 1 1 | 89 47 | 3963 | 0.039207 |
|
||
| 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | -0.048940 |
|
||
| 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | 0.048940 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9783
|
||
|
||
Printed all single excitations greater than 0.196689
|
||
|
||
Printed all double excitations greater than 0.036240
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.1303 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3719 %
|
||
|
||
Double Excitation Contribution : 4.6281 %
|
||
|
||
||T1||/||T2|| : 4.5395
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 27 | | -0.250342 |
|
||
| 6 6 | 1 1 | 82 | | 0.638374 |
|
||
| 7 7 | 1 1 | 89 | | 0.638374 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | -0.046932 |
|
||
| 7 6 7 6 | 1 1 1 1 | 89 82 | 3998 | -0.068107 |
|
||
| 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | -0.046932 |
|
||
| 5 5 6 6 | 2 1 1 1 | 53 52 | 5990 | -0.048002 |
|
||
| 5 5 7 7 | 2 1 1 1 | 56 55 | 8501 | -0.048002 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9441
|
||
|
||
Printed all single excitations greater than 0.195317
|
||
|
||
Printed all double excitations greater than 0.043026
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.016695
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.016618 27.663579
|
||
|
||
Converged root to diff. 0.000077 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -197.925663588397896
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.6636 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7309 %
|
||
|
||
Double Excitation Contribution : 3.2691 %
|
||
|
||
||T1||/||T2|| : 5.4396
|
||
|
||
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 | 82 | | 0.688939 |
|
||
| 7 7 | 1 1 | 89 | | -0.688939 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 6 2 | 1 1 1 1 | 82 40 | 3361 | -0.039134 |
|
||
| 7 3 7 3 | 1 1 1 1 | 89 47 | 3963 | 0.039134 |
|
||
| 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | -0.048794 |
|
||
| 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | 0.048794 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9783
|
||
|
||
Printed all single excitations greater than 0.196704
|
||
|
||
Printed all double excitations greater than 0.036162
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 41079
|
||
Converging for 3 roots.
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.149083
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9496154243 25.8403501613
|
||
2 0.9908558637 26.9625596036
|
||
3 1.1500904435 31.2955529335
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -197.992666030077118
|
||
@@ 1 2 -197.951425590648029
|
||
@@ 1 3 -197.792191010867668
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.8404 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2461 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3614 % / 0.3924 %
|
||
|
||
||T1||/||T2|| : 11.4740
|
||
|
||
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 | 82 | | 0.662479 |
|
||
| 7 7 | 1 1 | 89 | | 0.662479 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | -0.029317 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9373
|
||
|
||
|
||
Printed all single excitations greater than 0.199245
|
||
|
||
|
||
Printed all double excitations greater than 0.017365
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.9626 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0333 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2396 % / 0.7272 %
|
||
|
||
||T1||/||T2|| : 10.1213
|
||
|
||
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 | 82 | | -0.689744 |
|
||
| 7 7 | 1 1 | 89 | | 0.689744 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 89 82 | (-) 3998 | 0.037188 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9762
|
||
|
||
|
||
Printed all single excitations greater than 0.199031
|
||
|
||
|
||
Printed all double excitations greater than 0.019665
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.2956 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7955 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3257 % / 0.8788 %
|
||
|
||
||T1||/||T2|| : 9.0568
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 27 | | 0.954791 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 6 1 | 1 1 1 3 | 82 27 | (-) 3348 | -0.026022 |
|
||
| 7 1 7 1 | 1 1 1 3 | 89 27 | (-) 3943 | -0.026022 |
|
||
| 1 5 5 1 | 1 2 2 3 | 70 30 | (-) 12643 | 0.033923 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9561
|
||
|
||
|
||
Printed all single excitations greater than 0.198792
|
||
|
||
|
||
Printed all double excitations greater than 0.021950
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.150090
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.949617 25.840406
|
||
2 0.990858 26.962619
|
||
3 1.150093 31.295619
|
||
|
||
Converged root to diff. -0.000002 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -197.792188569985598
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.8404 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2461 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3614 % / 0.3924 %
|
||
|
||
||T1||/||T2|| : 11.4740
|
||
|
||
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 | 82 | | 0.662479 |
|
||
| 7 7 | 1 1 | 89 | | 0.662479 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | -0.029317 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9373
|
||
|
||
|
||
Printed all single excitations greater than 0.199245
|
||
|
||
|
||
Printed all double excitations greater than 0.017365
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.9626 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0333 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2396 % / 0.7272 %
|
||
|
||
||T1||/||T2|| : 10.1213
|
||
|
||
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 | 82 | | -0.689744 |
|
||
| 7 7 | 1 1 | 89 | | 0.689744 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 89 82 | (-) 3998 | 0.037188 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9762
|
||
|
||
|
||
Printed all single excitations greater than 0.199031
|
||
|
||
|
||
Printed all double excitations greater than 0.019665
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.2956 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7955 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3257 % / 0.8788 %
|
||
|
||
||T1||/||T2|| : 9.0568
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 27 | | 0.954791 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 6 1 | 1 1 1 3 | 82 27 | (-) 3348 | -0.026022 |
|
||
| 7 1 7 1 | 1 1 1 3 | 89 27 | (-) 3943 | -0.026022 |
|
||
| 1 5 5 1 | 1 2 2 3 | 70 30 | (-) 12643 | 0.033923 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9561
|
||
|
||
|
||
Printed all single excitations greater than 0.198792
|
||
|
||
|
||
Printed all double excitations greater than 0.021950
|
||
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= 0.990858
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.949423 25.835118
|
||
2 0.990686 26.957927
|
||
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= 0.990686
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.949423 25.835109
|
||
2 0.990685 26.957918
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -197.951596183724831
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.8351 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2505 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3588 % / 0.3907 %
|
||
|
||
||T1||/||T2|| : 11.5075
|
||
|
||
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 | 82 | | 0.662510 |
|
||
| 7 7 | 1 1 | 89 | | 0.662510 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | -0.029135 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9374
|
||
|
||
|
||
Printed all single excitations greater than 0.199249
|
||
|
||
|
||
Printed all double excitations greater than 0.017315
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.9579 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0391 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2382 % / 0.7227 %
|
||
|
||
||T1||/||T2|| : 10.1524
|
||
|
||
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 | 82 | | -0.689779 |
|
||
| 7 7 | 1 1 | 89 | | 0.689779 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 89 82 | (-) 3998 | 0.036974 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9762
|
||
|
||
|
||
Printed all single excitations greater than 0.199037
|
||
|
||
|
||
Printed all double excitations greater than 0.019605
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.949423
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.949380 25.833943
|
||
|
||
Converged root to diff. 0.000043 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -197.992901495738352
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.8339 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2515 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3582 % / 0.3903 %
|
||
|
||
||T1||/||T2|| : 11.5155
|
||
|
||
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 | 82 | | 0.662517 |
|
||
| 7 7 | 1 1 | 89 | | 0.662517 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | -0.029096 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9374
|
||
|
||
|
||
Printed all single excitations greater than 0.199250
|
||
|
||
|
||
Printed all double excitations greater than 0.017303
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 18904
|
||
Converging for 3 roots.
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.208703
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6210152681 16.8986850600
|
||
2 0.9406912149 25.5975100717
|
||
3 1.2082209846 32.8773654233
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -198.321266186257674
|
||
@@ 2 2 -198.001590239432943
|
||
@@ 2 3 -197.734060469707401
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8987 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4870 %
|
||
|
||
Double Excitation Contribution : 3.5130 %
|
||
|
||
||T1||/||T2|| : 5.2408
|
||
|
||
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 | 52 | | 0.950322 |
|
||
| 5 6 | 2 1 | 53 | | -0.220814 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | -0.052464 |
|
||
| 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.056440 |
|
||
| 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | -0.046814 |
|
||
| 6 5 1 1 | 6 3 1 3 | 6 31 | 11430 | -0.044690 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9808
|
||
|
||
Printed all single excitations greater than 0.196456
|
||
|
||
Printed all double excitations greater than 0.037486
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.5975 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1995 %
|
||
|
||
Double Excitation Contribution : 3.8005 %
|
||
|
||
||T1||/||T2|| : 5.0312
|
||
|
||
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 | 52 | | 0.215068 |
|
||
| 5 6 | 2 1 | 53 | | 0.939525 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.067382 |
|
||
| 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | -0.052693 |
|
||
| 5 5 2 1 | 13 4 1 3 | 34 32 | 11526 | -0.045442 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9687
|
||
|
||
Printed all single excitations greater than 0.196163
|
||
|
||
Printed all double excitations greater than 0.038990
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.8774 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.7237 %
|
||
|
||
Double Excitation Contribution : 6.2763 %
|
||
|
||
||T1||/||T2|| : 3.8643
|
||
|
||
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 | 22 | | 0.956218 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 3 1 | 3 5 1 3 | 37 31 | 2077 | -0.064924 |
|
||
| 6 1 5 1 | 7 5 1 3 | 44 31 | 2084 | -0.051868 |
|
||
| 5 1 6 1 | 12 4 1 3 | 63 30 | 2035 | -0.059065 |
|
||
| 5 1 2 5 | 9 6 1 2 | 30 75 | 14446 | -0.051482 |
|
||
| 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | -0.084900 |
|
||
| 2 1 5 5 | 5 6 2 2 | 50 75 | 14466 | -0.066147 |
|
||
| 1 1 6 5 | 6 5 1 2 | 58 74 | 14406 | -0.087179 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9729
|
||
|
||
Printed all single excitations greater than 0.193622
|
||
|
||
Printed all double excitations greater than 0.050105
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.208221
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.621014 16.898662
|
||
2 0.940691 25.597509
|
||
3 1.208220 32.877347
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -197.734061160101305
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8987 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4870 %
|
||
|
||
Double Excitation Contribution : 3.5130 %
|
||
|
||
||T1||/||T2|| : 5.2407
|
||
|
||
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 | 52 | | 0.950322 |
|
||
| 5 6 | 2 1 | 53 | | -0.220813 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | -0.052464 |
|
||
| 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.056440 |
|
||
| 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | -0.046814 |
|
||
| 6 5 1 1 | 6 3 1 3 | 6 31 | 11430 | -0.044690 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9808
|
||
|
||
Printed all single excitations greater than 0.196456
|
||
|
||
Printed all double excitations greater than 0.037486
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.5975 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1995 %
|
||
|
||
Double Excitation Contribution : 3.8005 %
|
||
|
||
||T1||/||T2|| : 5.0312
|
||
|
||
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 | 52 | | 0.215065 |
|
||
| 5 6 | 2 1 | 53 | | 0.939526 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.067382 |
|
||
| 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | -0.052693 |
|
||
| 5 5 2 1 | 13 4 1 3 | 34 32 | 11526 | -0.045442 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9687
|
||
|
||
Printed all single excitations greater than 0.196163
|
||
|
||
Printed all double excitations greater than 0.038990
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.8773 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.7237 %
|
||
|
||
Double Excitation Contribution : 6.2763 %
|
||
|
||
||T1||/||T2|| : 3.8643
|
||
|
||
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 | 22 | | 0.956218 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 3 1 | 3 5 1 3 | 37 31 | 2077 | -0.064924 |
|
||
| 6 1 5 1 | 7 5 1 3 | 44 31 | 2084 | -0.051868 |
|
||
| 5 1 6 1 | 12 4 1 3 | 63 30 | 2035 | -0.059065 |
|
||
| 5 1 2 5 | 9 6 1 2 | 30 75 | 14446 | -0.051482 |
|
||
| 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | -0.084900 |
|
||
| 2 1 5 5 | 5 6 2 2 | 50 75 | 14466 | -0.066147 |
|
||
| 1 1 6 5 | 6 5 1 2 | 58 74 | 14406 | -0.087179 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9729
|
||
|
||
Printed all single excitations greater than 0.193622
|
||
|
||
Printed all double excitations greater than 0.050105
|
||
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= 0.940691
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.620707 16.890292
|
||
2 0.940788 25.600132
|
||
|
||
Converged root to diff. -0.000096 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -198.001493897353384
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8903 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5310 %
|
||
|
||
Double Excitation Contribution : 3.4690 %
|
||
|
||
||T1||/||T2|| : 5.2751
|
||
|
||
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 | 52 | | 0.950723 |
|
||
| 5 6 | 2 1 | 53 | | -0.220174 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | -0.052065 |
|
||
| 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.055722 |
|
||
| 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | -0.046072 |
|
||
| 6 5 1 1 | 6 3 1 3 | 6 31 | 11430 | -0.044542 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9810
|
||
|
||
Printed all single excitations greater than 0.196500
|
||
|
||
Printed all double excitations greater than 0.037251
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.6001 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2514 %
|
||
|
||
Double Excitation Contribution : 3.7486 %
|
||
|
||
||T1||/||T2|| : 5.0672
|
||
|
||
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 | 52 | | 0.214040 |
|
||
| 5 6 | 2 1 | 53 | | 0.940036 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.066259 |
|
||
| 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | -0.051650 |
|
||
| 5 5 2 1 | 13 4 1 3 | 34 32 | 11526 | -0.045339 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9688
|
||
|
||
Printed all single excitations greater than 0.196216
|
||
|
||
Printed all double excitations greater than 0.038723
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.620707
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.620424 16.882602
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.620424
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.620424 16.882593
|
||
|
||
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 -198.321857563176138
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8826 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5755 %
|
||
|
||
Double Excitation Contribution : 3.4245 %
|
||
|
||
||T1||/||T2|| : 5.3105
|
||
|
||
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 | 52 | | 0.951118 |
|
||
| 5 6 | 2 1 | 53 | | -0.219571 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | -0.051650 |
|
||
| 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.054999 |
|
||
| 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | -0.045328 |
|
||
| 6 5 1 1 | 6 3 1 3 | 6 31 | 11430 | -0.044382 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9811
|
||
|
||
Printed all single excitations greater than 0.196546
|
||
|
||
Printed all double excitations greater than 0.037011
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 37740
|
||
Converging for 3 roots.
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.171700
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5750474019 15.6478357909
|
||
2 0.8968627329 24.4048764094
|
||
3 1.1713936382 31.8752423510
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -198.367234052481791
|
||
@@ 2 2 -198.045418721406378
|
||
@@ 2 3 -197.770887816109166
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6478 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9374 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2807 % / 0.7819 %
|
||
|
||
||T1||/||T2|| : 9.6491
|
||
|
||
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 | 52 | | 0.934419 |
|
||
| 5 6 | 2 1 | 53 | | -0.306730 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | 0.029641 |
|
||
| 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | 0.020944 |
|
||
| 6 5 1 1 | 6 3 1 3 | 6 31 | (-) 11430 | 0.022873 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
|
||
Printed all single excitations greater than 0.198935
|
||
|
||
|
||
Printed all double excitations greater than 0.020617
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.4049 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7691 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2981 % / 0.9328 %
|
||
|
||
||T1||/||T2|| : 8.9578
|
||
|
||
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 | 52 | | 0.302471 |
|
||
| 5 6 | 2 1 | 53 | | 0.924940 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | 0.023877 |
|
||
| 6 5 5 5 | 1 6 1 2 | 38 73 | (+) 4934 | -0.022559 |
|
||
| 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | 0.029449 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9741
|
||
|
||
|
||
Printed all single excitations greater than 0.198765
|
||
|
||
|
||
Printed all double excitations greater than 0.022189
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.8752 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0061 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4952 % / 1.4987 %
|
||
|
||
||T1||/||T2|| : 7.0110
|
||
|
||
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 | 22 | | 0.937191 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 3 1 | 3 5 1 3 | 37 31 | (-) 2077 | 0.031662 |
|
||
| 2 5 1 5 | 3 7 1 2 | 3 74 | (+) 4967 | 0.031847 |
|
||
| 2 1 5 5 | 5 6 1 2 | 43 75 | (-) 14459 | 0.050692 |
|
||
| 2 1 5 5 | 5 6 2 2 | 50 75 | (-) 14466 | 0.034108 |
|
||
| 1 1 6 5 | 6 5 1 2 | 58 74 | (-) 14406 | 0.042416 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9412
|
||
|
||
|
||
Printed all single excitations greater than 0.197996
|
||
|
||
|
||
Printed all double excitations greater than 0.028241
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.171394
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.575047 15.647815
|
||
2 0.896862 24.404865
|
||
3 1.171393 31.875217
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -197.770888749283074
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6478 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9374 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2807 % / 0.7819 %
|
||
|
||
||T1||/||T2|| : 9.6491
|
||
|
||
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 | 52 | | 0.934419 |
|
||
| 5 6 | 2 1 | 53 | | -0.306728 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | 0.029641 |
|
||
| 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | 0.020944 |
|
||
| 6 5 1 1 | 6 3 1 3 | 6 31 | (-) 11430 | 0.022873 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
|
||
Printed all single excitations greater than 0.198935
|
||
|
||
|
||
Printed all double excitations greater than 0.020617
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.4049 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7691 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2981 % / 0.9328 %
|
||
|
||
||T1||/||T2|| : 8.9578
|
||
|
||
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 | 52 | | 0.302468 |
|
||
| 5 6 | 2 1 | 53 | | 0.924941 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | 0.023877 |
|
||
| 6 5 5 5 | 1 6 1 2 | 38 73 | (+) 4934 | -0.022559 |
|
||
| 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | 0.029449 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9741
|
||
|
||
|
||
Printed all single excitations greater than 0.198765
|
||
|
||
|
||
Printed all double excitations greater than 0.022189
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.8752 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0061 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4952 % / 1.4987 %
|
||
|
||
||T1||/||T2|| : 7.0110
|
||
|
||
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 | 22 | | 0.937191 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 3 1 | 3 5 1 3 | 37 31 | (-) 2077 | 0.031662 |
|
||
| 2 5 1 5 | 3 7 1 2 | 3 74 | (+) 4967 | 0.031847 |
|
||
| 2 1 5 5 | 5 6 1 2 | 43 75 | (-) 14459 | 0.050692 |
|
||
| 2 1 5 5 | 5 6 2 2 | 50 75 | (-) 14466 | 0.034108 |
|
||
| 1 1 6 5 | 6 5 1 2 | 58 74 | (-) 14406 | 0.042415 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9412
|
||
|
||
|
||
Printed all single excitations greater than 0.197996
|
||
|
||
|
||
Printed all double excitations greater than 0.028241
|
||
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= 0.896862
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.574770 15.640298
|
||
2 0.896888 24.405556
|
||
|
||
Converged root to diff. -0.000025 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -198.045393738291125
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6403 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9503 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2772 % / 0.7725 %
|
||
|
||
||T1||/||T2|| : 9.7091
|
||
|
||
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 | 52 | | 0.934787 |
|
||
| 5 6 | 2 1 | 53 | | -0.305913 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | 0.029278 |
|
||
| 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | 0.020634 |
|
||
| 6 5 1 1 | 6 3 1 3 | 6 31 | (-) 11430 | 0.022792 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9845
|
||
|
||
|
||
Printed all single excitations greater than 0.198948
|
||
|
||
|
||
Printed all double excitations greater than 0.020491
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.4056 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7871 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2934 % / 0.9195 %
|
||
|
||
||T1||/||T2|| : 9.0249
|
||
|
||
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 | 52 | | 0.301237 |
|
||
| 5 6 | 2 1 | 53 | | 0.925449 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | 0.023397 |
|
||
| 6 5 5 5 | 1 6 1 2 | 38 73 | (+) 4934 | -0.022057 |
|
||
| 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | 0.028891 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9742
|
||
|
||
|
||
Printed all single excitations greater than 0.198783
|
||
|
||
|
||
Printed all double excitations greater than 0.022026
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.574770
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.574526 15.633647
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.574526
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.574526 15.633635
|
||
|
||
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 -198.367755920953357
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6336 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9633 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2737 % / 0.7630 %
|
||
|
||
||T1||/||T2|| : 9.7703
|
||
|
||
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 | 52 | | 0.935141 |
|
||
| 5 6 | 2 1 | 53 | | -0.305132 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | 0.028907 |
|
||
| 6 5 1 1 | 6 3 1 3 | 6 31 | (-) 11430 | 0.022708 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
|
||
Printed all single excitations greater than 0.198961
|
||
|
||
|
||
Printed all double excitations greater than 0.020364
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 18904
|
||
Converging for 3 roots.
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.208703
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6210152681 16.8986850600
|
||
2 0.9406912149 25.5975100717
|
||
3 1.2082209846 32.8773654233
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -198.321266186257674
|
||
@@ 3 2 -198.001590239432943
|
||
@@ 3 3 -197.734060469707430
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8987 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4870 %
|
||
|
||
Double Excitation Contribution : 3.5130 %
|
||
|
||
||T1||/||T2|| : 5.2408
|
||
|
||
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 | 55 | | 0.950322 |
|
||
| 5 7 | 2 1 | 56 | | -0.220814 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | -0.052464 |
|
||
| 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | -0.046814 |
|
||
| 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.056440 |
|
||
| 8 5 2 1 | 1 7 1 3 | 22 35 | 11718 | -0.044690 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9808
|
||
|
||
Printed all single excitations greater than 0.196456
|
||
|
||
Printed all double excitations greater than 0.037486
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.5975 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1995 %
|
||
|
||
Double Excitation Contribution : 3.8005 %
|
||
|
||
||T1||/||T2|| : 5.0312
|
||
|
||
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 | 55 | | 0.215068 |
|
||
| 5 7 | 2 1 | 56 | | 0.939525 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | -0.052693 |
|
||
| 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.067382 |
|
||
| 3 5 5 1 | 5 8 2 3 | 50 36 | 11814 | -0.045442 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9687
|
||
|
||
Printed all single excitations greater than 0.196163
|
||
|
||
Printed all double excitations greater than 0.038990
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.8774 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.7237 %
|
||
|
||
Double Excitation Contribution : 6.2763 %
|
||
|
||
||T1||/||T2|| : 3.8643
|
||
|
||
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 | 25 | | 0.956218 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 9 3 3 | 15 35 | 2327 | -0.059065 |
|
||
| 7 1 5 1 | 6 9 2 3 | 50 35 | 2362 | -0.051868 |
|
||
| 5 1 7 1 | 3 9 1 3 | 57 35 | 2369 | -0.064924 |
|
||
| 7 1 1 5 | 6 10 1 2 | 6 79 | 14694 | -0.087179 |
|
||
| 3 1 5 5 | 1 10 2 2 | 46 79 | 14734 | -0.051482 |
|
||
| 1 1 7 5 | 4 10 1 2 | 59 79 | 14747 | -0.066147 |
|
||
| 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | -0.084900 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9729
|
||
|
||
Printed all single excitations greater than 0.193622
|
||
|
||
Printed all double excitations greater than 0.050105
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.208221
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.621014 16.898662
|
||
2 0.940691 25.597509
|
||
3 1.208220 32.877347
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -197.734061160101305
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8987 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4870 %
|
||
|
||
Double Excitation Contribution : 3.5130 %
|
||
|
||
||T1||/||T2|| : 5.2407
|
||
|
||
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 | 55 | | 0.950322 |
|
||
| 5 7 | 2 1 | 56 | | -0.220813 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | -0.052464 |
|
||
| 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | -0.046814 |
|
||
| 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.056440 |
|
||
| 8 5 2 1 | 1 7 1 3 | 22 35 | 11718 | -0.044690 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9808
|
||
|
||
Printed all single excitations greater than 0.196456
|
||
|
||
Printed all double excitations greater than 0.037486
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.5975 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1995 %
|
||
|
||
Double Excitation Contribution : 3.8005 %
|
||
|
||
||T1||/||T2|| : 5.0312
|
||
|
||
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 | 55 | | 0.215065 |
|
||
| 5 7 | 2 1 | 56 | | 0.939526 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | -0.052693 |
|
||
| 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.067382 |
|
||
| 3 5 5 1 | 5 8 2 3 | 50 36 | 11814 | -0.045442 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9687
|
||
|
||
Printed all single excitations greater than 0.196163
|
||
|
||
Printed all double excitations greater than 0.038990
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.8773 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.7237 %
|
||
|
||
Double Excitation Contribution : 6.2763 %
|
||
|
||
||T1||/||T2|| : 3.8643
|
||
|
||
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 | 25 | | 0.956218 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 9 3 3 | 15 35 | 2327 | -0.059065 |
|
||
| 7 1 5 1 | 6 9 2 3 | 50 35 | 2362 | -0.051868 |
|
||
| 5 1 7 1 | 3 9 1 3 | 57 35 | 2369 | -0.064924 |
|
||
| 7 1 1 5 | 6 10 1 2 | 6 79 | 14694 | -0.087179 |
|
||
| 3 1 5 5 | 1 10 2 2 | 46 79 | 14734 | -0.051482 |
|
||
| 1 1 7 5 | 4 10 1 2 | 59 79 | 14747 | -0.066147 |
|
||
| 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | -0.084900 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9729
|
||
|
||
Printed all single excitations greater than 0.193622
|
||
|
||
Printed all double excitations greater than 0.050105
|
||
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= 0.940691
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.620707 16.890292
|
||
2 0.940788 25.600132
|
||
|
||
Converged root to diff. -0.000096 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -198.001493897353384
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8903 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5310 %
|
||
|
||
Double Excitation Contribution : 3.4690 %
|
||
|
||
||T1||/||T2|| : 5.2751
|
||
|
||
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 | 55 | | 0.950723 |
|
||
| 5 7 | 2 1 | 56 | | -0.220174 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | -0.052065 |
|
||
| 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | -0.046072 |
|
||
| 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.055722 |
|
||
| 8 5 2 1 | 1 7 1 3 | 22 35 | 11718 | -0.044542 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9810
|
||
|
||
Printed all single excitations greater than 0.196500
|
||
|
||
Printed all double excitations greater than 0.037251
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.6001 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2514 %
|
||
|
||
Double Excitation Contribution : 3.7486 %
|
||
|
||
||T1||/||T2|| : 5.0672
|
||
|
||
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 | 55 | | 0.214040 |
|
||
| 5 7 | 2 1 | 56 | | 0.940036 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | -0.051650 |
|
||
| 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.066259 |
|
||
| 3 5 5 1 | 5 8 2 3 | 50 36 | 11814 | -0.045339 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9688
|
||
|
||
Printed all single excitations greater than 0.196216
|
||
|
||
Printed all double excitations greater than 0.038723
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.620707
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.620424 16.882602
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.620424
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.620424 16.882593
|
||
|
||
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 -198.321857563176138
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8826 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5755 %
|
||
|
||
Double Excitation Contribution : 3.4245 %
|
||
|
||
||T1||/||T2|| : 5.3105
|
||
|
||
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 | 55 | | 0.951118 |
|
||
| 5 7 | 2 1 | 56 | | -0.219571 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | -0.051650 |
|
||
| 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | -0.045328 |
|
||
| 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.054999 |
|
||
| 8 5 2 1 | 1 7 1 3 | 22 35 | 11718 | -0.044382 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9811
|
||
|
||
Printed all single excitations greater than 0.196546
|
||
|
||
Printed all double excitations greater than 0.037011
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 37740
|
||
Converging for 3 roots.
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.171700
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5750474019 15.6478357909
|
||
2 0.8968627329 24.4048764094
|
||
3 1.1713936382 31.8752423510
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -198.367234052481791
|
||
@@ 3 2 -198.045418721406378
|
||
@@ 3 3 -197.770887816109166
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6478 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9374 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2807 % / 0.7819 %
|
||
|
||
||T1||/||T2|| : 9.6491
|
||
|
||
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 | 55 | | 0.934419 |
|
||
| 5 7 | 2 1 | 56 | | -0.306730 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | 0.020944 |
|
||
| 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | 0.029641 |
|
||
| 8 5 2 1 | 1 7 1 3 | 22 35 | (-) 11718 | 0.022873 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
|
||
Printed all single excitations greater than 0.198935
|
||
|
||
|
||
Printed all double excitations greater than 0.020617
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.4049 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7691 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2981 % / 0.9328 %
|
||
|
||
||T1||/||T2|| : 8.9578
|
||
|
||
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 | 55 | | 0.302471 |
|
||
| 5 7 | 2 1 | 56 | | 0.924940 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | 0.029449 |
|
||
| 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | 0.023877 |
|
||
| 4 5 1 6 | 3 8 2 1 | 6 59 | (+) 8960 | 0.022559 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9741
|
||
|
||
|
||
Printed all single excitations greater than 0.198765
|
||
|
||
|
||
Printed all double excitations greater than 0.022189
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.8752 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0061 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4952 % / 1.4987 %
|
||
|
||
||T1||/||T2|| : 7.0110
|
||
|
||
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 | 25 | | 0.937191 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 7 1 | 3 9 1 3 | 57 35 | (-) 2369 | 0.031662 |
|
||
| 3 5 1 5 | 2 11 3 2 | 16 78 | (+) 5252 | 0.031847 |
|
||
| 7 1 1 5 | 6 10 1 2 | 6 79 | (-) 14694 | 0.042416 |
|
||
| 1 1 7 5 | 4 10 1 2 | 59 79 | (-) 14747 | 0.034108 |
|
||
| 1 1 7 5 | 11 10 1 2 | 66 79 | (-) 14754 | 0.050692 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9412
|
||
|
||
|
||
Printed all single excitations greater than 0.197996
|
||
|
||
|
||
Printed all double excitations greater than 0.028241
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.171394
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.575047 15.647815
|
||
2 0.896862 24.404865
|
||
3 1.171393 31.875217
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -197.770888749283102
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6478 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9374 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2807 % / 0.7819 %
|
||
|
||
||T1||/||T2|| : 9.6491
|
||
|
||
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 | 55 | | 0.934419 |
|
||
| 5 7 | 2 1 | 56 | | -0.306728 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | 0.020944 |
|
||
| 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | 0.029641 |
|
||
| 8 5 2 1 | 1 7 1 3 | 22 35 | (-) 11718 | 0.022873 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
|
||
Printed all single excitations greater than 0.198935
|
||
|
||
|
||
Printed all double excitations greater than 0.020617
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.4049 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7691 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2981 % / 0.9328 %
|
||
|
||
||T1||/||T2|| : 8.9578
|
||
|
||
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 | 55 | | 0.302468 |
|
||
| 5 7 | 2 1 | 56 | | 0.924941 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | 0.029449 |
|
||
| 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | 0.023877 |
|
||
| 4 5 1 6 | 3 8 2 1 | 6 59 | (+) 8960 | 0.022559 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9741
|
||
|
||
|
||
Printed all single excitations greater than 0.198765
|
||
|
||
|
||
Printed all double excitations greater than 0.022189
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.8752 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0061 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4952 % / 1.4987 %
|
||
|
||
||T1||/||T2|| : 7.0110
|
||
|
||
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 | 25 | | 0.937191 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 7 1 | 3 9 1 3 | 57 35 | (-) 2369 | 0.031662 |
|
||
| 3 5 1 5 | 2 11 3 2 | 16 78 | (+) 5252 | 0.031847 |
|
||
| 7 1 1 5 | 6 10 1 2 | 6 79 | (-) 14694 | 0.042415 |
|
||
| 1 1 7 5 | 4 10 1 2 | 59 79 | (-) 14747 | 0.034108 |
|
||
| 1 1 7 5 | 11 10 1 2 | 66 79 | (-) 14754 | 0.050692 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9412
|
||
|
||
|
||
Printed all single excitations greater than 0.197996
|
||
|
||
|
||
Printed all double excitations greater than 0.028241
|
||
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= 0.896862
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.574770 15.640298
|
||
2 0.896888 24.405556
|
||
|
||
Converged root to diff. -0.000025 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -198.045393738291125
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6403 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9503 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2772 % / 0.7725 %
|
||
|
||
||T1||/||T2|| : 9.7091
|
||
|
||
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 | 55 | | 0.934787 |
|
||
| 5 7 | 2 1 | 56 | | -0.305913 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | 0.020634 |
|
||
| 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | 0.029278 |
|
||
| 8 5 2 1 | 1 7 1 3 | 22 35 | (-) 11718 | 0.022792 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9845
|
||
|
||
|
||
Printed all single excitations greater than 0.198948
|
||
|
||
|
||
Printed all double excitations greater than 0.020491
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.4056 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7871 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2934 % / 0.9195 %
|
||
|
||
||T1||/||T2|| : 9.0249
|
||
|
||
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 | 55 | | 0.301237 |
|
||
| 5 7 | 2 1 | 56 | | 0.925449 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | 0.028891 |
|
||
| 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | 0.023397 |
|
||
| 4 5 1 6 | 3 8 2 1 | 6 59 | (+) 8960 | 0.022057 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9742
|
||
|
||
|
||
Printed all single excitations greater than 0.198783
|
||
|
||
|
||
Printed all double excitations greater than 0.022026
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.574770
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.574526 15.633647
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.574526
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.574526 15.633635
|
||
|
||
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 -198.367755920953357
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6336 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9633 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2737 % / 0.7630 %
|
||
|
||
||T1||/||T2|| : 9.7703
|
||
|
||
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 | 55 | | 0.935141 |
|
||
| 5 7 | 2 1 | 56 | | -0.305132 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | 0.028907 |
|
||
| 8 5 2 1 | 1 7 1 3 | 22 35 | (-) 11718 | 0.022708 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
|
||
Printed all single excitations greater than 0.198961
|
||
|
||
|
||
Printed all double excitations greater than 0.020364
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 17504
|
||
Converging for 3 roots.
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.302454
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.0144871465 27.6055995208
|
||
2 1.0168801213 27.6707156762
|
||
3 1.2876802344 35.0395615989
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -197.927794307790009
|
||
@@ 4 2 -197.925401333037030
|
||
@@ 4 3 -197.654601219899149
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.6056 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6876 %
|
||
|
||
Double Excitation Contribution : 3.3124 %
|
||
|
||
||T1||/||T2|| : 5.4027
|
||
|
||
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 | 37 | | -0.687123 |
|
||
| 7 6 | 1 1 | 30 | | 0.687122 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | -0.043926 |
|
||
| 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | -0.043926 |
|
||
| 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | 0.043926 |
|
||
| 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | 0.043926 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9757
|
||
|
||
Printed all single excitations greater than 0.196660
|
||
|
||
Printed all double excitations greater than 0.036400
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.6707 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0953 %
|
||
|
||
Double Excitation Contribution : 3.9047 %
|
||
|
||
||T1||/||T2|| : 4.9609
|
||
|
||
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 | 37 | | 0.686660 |
|
||
| 7 6 | 1 1 | 30 | | 0.686660 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | -0.046806 |
|
||
| 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | -0.051465 |
|
||
| 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | -0.046806 |
|
||
| 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.051465 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9761
|
||
|
||
Printed all single excitations greater than 0.196056
|
||
|
||
Printed all double excitations greater than 0.039520
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.0396 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.1863 %
|
||
|
||
Double Excitation Contribution : 95.8137 %
|
||
|
||
||T1||/||T2|| : 0.2090
|
||
|
||
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 | 17 | | 0.143492 |
|
||
| 3 2 | 1 1 | 10 | | 0.143491 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.784984 |
|
||
| 8 5 6 6 | 2 4 1 1 | 53 55 | 3725 | 0.354442 |
|
||
| 8 5 6 6 | 1 5 1 1 | 52 56 | 3792 | 0.354442 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9532
|
||
|
||
Printed all single excitations greater than 0.040921
|
||
|
||
Printed all double excitations greater than 0.195769
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.287680
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.014471 27.605165
|
||
2 1.016867 27.670346
|
||
3 1.288266 35.055493
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.288266
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.014472 27.605189
|
||
2 1.016867 27.670368
|
||
3 1.288243 35.054868
|
||
|
||
Converged root to diff. 0.000023 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -197.654038727586595
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.6052 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6896 %
|
||
|
||
Double Excitation Contribution : 3.3104 %
|
||
|
||
||T1||/||T2|| : 5.4044
|
||
|
||
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 | 37 | | -0.687132 |
|
||
| 7 6 | 1 1 | 30 | | 0.687132 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | -0.043906 |
|
||
| 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | -0.043906 |
|
||
| 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | 0.043906 |
|
||
| 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | 0.043906 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9757
|
||
|
||
Printed all single excitations greater than 0.196662
|
||
|
||
Printed all double excitations greater than 0.036389
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.6704 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0985 %
|
||
|
||
Double Excitation Contribution : 3.9015 %
|
||
|
||
||T1||/||T2|| : 4.9630
|
||
|
||
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 | 37 | | 0.686672 |
|
||
| 7 6 | 1 1 | 30 | | 0.686672 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | -0.046783 |
|
||
| 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | -0.051444 |
|
||
| 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | -0.046783 |
|
||
| 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.051444 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9761
|
||
|
||
Printed all single excitations greater than 0.196060
|
||
|
||
Printed all double excitations greater than 0.039505
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.0549 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.5254 %
|
||
|
||
Double Excitation Contribution : 95.4746 %
|
||
|
||
||T1||/||T2|| : 0.2177
|
||
|
||
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 | 17 | | 0.149359 |
|
||
| 3 2 | 1 1 | 10 | | 0.149359 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.783075 |
|
||
| 8 5 6 6 | 2 4 1 1 | 53 55 | 3725 | 0.354176 |
|
||
| 8 5 6 6 | 1 5 1 1 | 52 56 | 3792 | 0.354176 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9533
|
||
|
||
Printed all single excitations greater than 0.042546
|
||
|
||
Printed all double excitations greater than 0.195422
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.016867
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.014179 27.597217
|
||
2 1.016617 27.663551
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.016617
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.014179 27.597208
|
||
2 1.016617 27.663543
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -197.925664929963261
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.5972 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7260 %
|
||
|
||
Double Excitation Contribution : 3.2740 %
|
||
|
||
||T1||/||T2|| : 5.4354
|
||
|
||
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 | 37 | | -0.687278 |
|
||
| 7 6 | 1 1 | 30 | | 0.687278 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | -0.043467 |
|
||
| 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | -0.043467 |
|
||
| 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | 0.043467 |
|
||
| 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | 0.043467 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9758
|
||
|
||
Printed all single excitations greater than 0.196699
|
||
|
||
Printed all double excitations greater than 0.036188
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.6635 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1550 %
|
||
|
||
Double Excitation Contribution : 3.8450 %
|
||
|
||
||T1||/||T2|| : 5.0008
|
||
|
||
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 | 37 | | 0.686885 |
|
||
| 7 6 | 1 1 | 30 | | 0.686885 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | -0.046313 |
|
||
| 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | -0.050996 |
|
||
| 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | -0.046313 |
|
||
| 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.050996 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9763
|
||
|
||
Printed all single excitations greater than 0.196117
|
||
|
||
Printed all double excitations greater than 0.039217
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.014179
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.014176 27.597121
|
||
|
||
Converged root to diff. 0.000003 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -197.928105899280126
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.5971 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7260 %
|
||
|
||
Double Excitation Contribution : 3.2740 %
|
||
|
||
||T1||/||T2|| : 5.4354
|
||
|
||
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 | 37 | | -0.687278 |
|
||
| 7 6 | 1 1 | 30 | | 0.687278 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | -0.043467 |
|
||
| 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | -0.043467 |
|
||
| 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | 0.043467 |
|
||
| 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | 0.043467 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9758
|
||
|
||
Printed all single excitations greater than 0.196699
|
||
|
||
Printed all double excitations greater than 0.036188
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 34965
|
||
Converging for 3 roots.
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.291363
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9910238268 26.9671301116
|
||
2 1.0142676823 27.5996275956
|
||
3 1.2400835170 33.7443890333
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -197.951257627561347
|
||
@@ 4 2 -197.928013772007489
|
||
@@ 4 3 -197.702197937345829
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.9671 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0274 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2409 % / 0.7317 %
|
||
|
||
||T1||/||T2|| : 10.0906
|
||
|
||
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 | 37 | | 0.689717 |
|
||
| 7 6 | 1 1 | 30 | | 0.689717 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | 0.020573 |
|
||
| 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | 0.020573 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9758
|
||
|
||
|
||
Printed all single excitations greater than 0.199025
|
||
|
||
|
||
Printed all double excitations greater than 0.019724
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.5996 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7868 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2608 % / 0.9525 %
|
||
|
||
||T1||/||T2|| : 9.0236
|
||
|
||
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 | 37 | | -0.694750 |
|
||
| 7 6 | 1 1 | 30 | | 0.694749 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | 0.024578 |
|
||
| 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | -0.024578 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9831
|
||
|
||
|
||
Printed all single excitations greater than 0.198783
|
||
|
||
|
||
Printed all double excitations greater than 0.022029
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.7444 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.0508 %
|
||
|
||
Double Excitation Contribution (+/-): 1.3874 % / 96.5619 %
|
||
|
||
||T1||/||T2|| : 0.1447
|
||
|
||
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 | 17 | | -0.072274 |
|
||
| 3 2 | 1 1 | 10 | | 0.072274 |
|
||
| 6 7 | 1 1 | 37 | | -0.069535 |
|
||
| 7 6 | 1 1 | 30 | | 0.069535 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | -0.797449 |
|
||
| 8 5 6 6 | 2 4 1 1 | 53 55 | (-) 3725 | 0.353111 |
|
||
| 8 5 6 6 | 1 5 1 1 | 52 56 | (-) 3792 | 0.353111 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9515
|
||
|
||
|
||
Printed all single excitations greater than 0.028641
|
||
|
||
|
||
Printed all double excitations greater than 0.197939
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.240084
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.990964 26.965490
|
||
2 1.014216 27.598224
|
||
3 1.242325 33.805376
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.242325
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.990969 26.965630
|
||
2 1.014221 27.598364
|
||
3 1.242229 33.802763
|
||
|
||
Converged root to diff. 0.000096 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -197.700052726005509
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.9656 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0294 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2404 % / 0.7302 %
|
||
|
||
||T1||/||T2|| : 10.1011
|
||
|
||
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 | 37 | | 0.689731 |
|
||
| 7 6 | 1 1 | 30 | | 0.689731 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | 0.020537 |
|
||
| 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | 0.020537 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9759
|
||
|
||
|
||
Printed all single excitations greater than 0.199027
|
||
|
||
|
||
Printed all double excitations greater than 0.019704
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.5984 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7906 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2602 % / 0.9492 %
|
||
|
||
||T1||/||T2|| : 9.0381
|
||
|
||
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 | 37 | | -0.694763 |
|
||
| 7 6 | 1 1 | 30 | | 0.694763 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | 0.024541 |
|
||
| 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | -0.024541 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9832
|
||
|
||
|
||
Printed all single excitations greater than 0.198787
|
||
|
||
|
||
Printed all double excitations greater than 0.021994
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.8028 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.0990 %
|
||
|
||
Double Excitation Contribution (+/-): 1.3901 % / 96.5110 %
|
||
|
||
||T1||/||T2|| : 0.1464
|
||
|
||
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 | 17 | | -0.074450 |
|
||
| 3 2 | 1 1 | 10 | | 0.074450 |
|
||
| 6 7 | 1 1 | 37 | | -0.068956 |
|
||
| 7 6 | 1 1 | 30 | | 0.068956 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | -0.795954 |
|
||
| 8 5 6 6 | 2 4 1 1 | 53 55 | (-) 3725 | 0.354265 |
|
||
| 8 5 6 6 | 1 5 1 1 | 52 56 | (-) 3792 | 0.354265 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9514
|
||
|
||
|
||
Printed all single excitations greater than 0.028976
|
||
|
||
|
||
Printed all double excitations greater than 0.197890
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.014221
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.990710 26.958587
|
||
2 1.013995 27.592204
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.013995
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.990709 26.958574
|
||
2 1.013994 27.592191
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -197.928287050868875
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.9586 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0383 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2384 % / 0.7233 %
|
||
|
||
||T1||/||T2|| : 10.1481
|
||
|
||
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 | 37 | | 0.689776 |
|
||
| 7 6 | 1 1 | 30 | | 0.689776 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | 0.020351 |
|
||
| 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | 0.020351 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9759
|
||
|
||
|
||
Printed all single excitations greater than 0.199036
|
||
|
||
|
||
Printed all double excitations greater than 0.019613
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.5922 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8072 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2578 % / 0.9350 %
|
||
|
||
||T1||/||T2|| : 9.1013
|
||
|
||
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 | 37 | | -0.694831 |
|
||
| 7 6 | 1 1 | 30 | | 0.694831 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | 0.024349 |
|
||
| 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | -0.024349 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9832
|
||
|
||
|
||
Printed all single excitations greater than 0.198804
|
||
|
||
|
||
Printed all double excitations greater than 0.021843
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.990709
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.990688 26.957994
|
||
|
||
Converged root to diff. 0.000021 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -197.951593376861865
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.9580 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0391 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2382 % / 0.7227 %
|
||
|
||
||T1||/||T2|| : 10.1524
|
||
|
||
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 | 37 | | 0.689780 |
|
||
| 7 6 | 1 1 | 30 | | 0.689780 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | 0.020338 |
|
||
| 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | 0.020338 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9759
|
||
|
||
|
||
Printed all single excitations greater than 0.199037
|
||
|
||
|
||
Printed all double excitations greater than 0.019605
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 20313
|
||
Converging for 3 roots.
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.078208
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8136365363 22.1401763974
|
||
2 0.8612178574 23.4349300069
|
||
3 1.0790051591 29.3612239487
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.128644918006444
|
||
@@ 5 2 -198.081063596910411
|
||
@@ 5 3 -197.863276295242770
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.1402 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5178 %
|
||
|
||
Double Excitation Contribution : 3.4822 %
|
||
|
||
||T1||/||T2|| : 5.2647
|
||
|
||
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 | 83 | | 0.692906 |
|
||
| 3 7 | 1 1 | 90 | | -0.692906 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.059368 |
|
||
| 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | -0.047012 |
|
||
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | 0.059368 |
|
||
| 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | 0.047012 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9858
|
||
|
||
Printed all single excitations greater than 0.196487
|
||
|
||
Printed all double excitations greater than 0.037321
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.4349 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1737 %
|
||
|
||
Double Excitation Contribution : 3.8263 %
|
||
|
||
||T1||/||T2|| : 5.0134
|
||
|
||
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 | 83 | | 0.684600 |
|
||
| 3 7 | 1 1 | 90 | | 0.684600 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.059132 |
|
||
| 1 6 5 6 | 5 1 1 1 | 61 82 | 7837 | -0.043089 |
|
||
| 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | -0.044392 |
|
||
| 6 7 2 7 | 5 1 1 1 | 47 89 | 8495 | -0.043089 |
|
||
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.059132 |
|
||
| 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | -0.044392 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9757
|
||
|
||
Printed all single excitations greater than 0.196136
|
||
|
||
Printed all double excitations greater than 0.039122
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.3612 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9223 %
|
||
|
||
Double Excitation Contribution : 4.0777 %
|
||
|
||
||T1||/||T2|| : 4.8501
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 29 | | 0.955680 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 11 4 3 3 | 39 30 | 2823 | -0.077718 |
|
||
| 7 1 3 1 | 5 3 1 3 | 54 29 | 2742 | -0.043462 |
|
||
| 1 1 5 1 | 5 3 1 3 | 61 29 | 2749 | -0.043462 |
|
||
| 3 1 7 1 | 6 2 1 3 | 95 28 | 2687 | -0.054304 |
|
||
| 3 1 7 1 | 7 2 1 3 | 96 28 | 2688 | 0.053407 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9638
|
||
|
||
Printed all single excitations greater than 0.195880
|
||
|
||
Printed all double excitations greater than 0.040387
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.079005
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.813638 22.140210
|
||
2 0.861219 23.434974
|
||
3 1.079006 29.361257
|
||
|
||
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 -197.863275070471389
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.1402 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5178 %
|
||
|
||
Double Excitation Contribution : 3.4822 %
|
||
|
||
||T1||/||T2|| : 5.2647
|
||
|
||
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 | 83 | | 0.692906 |
|
||
| 3 7 | 1 1 | 90 | | -0.692906 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.059368 |
|
||
| 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | -0.047012 |
|
||
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | 0.059368 |
|
||
| 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | 0.047012 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9858
|
||
|
||
Printed all single excitations greater than 0.196487
|
||
|
||
Printed all double excitations greater than 0.037321
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.4350 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1737 %
|
||
|
||
Double Excitation Contribution : 3.8263 %
|
||
|
||
||T1||/||T2|| : 5.0134
|
||
|
||
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 | 83 | | 0.684600 |
|
||
| 3 7 | 1 1 | 90 | | 0.684600 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.059132 |
|
||
| 1 6 5 6 | 5 1 1 1 | 61 82 | 7837 | -0.043089 |
|
||
| 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | -0.044392 |
|
||
| 6 7 2 7 | 5 1 1 1 | 47 89 | 8495 | -0.043089 |
|
||
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.059132 |
|
||
| 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | -0.044392 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9757
|
||
|
||
Printed all single excitations greater than 0.196136
|
||
|
||
Printed all double excitations greater than 0.039122
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.3613 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9223 %
|
||
|
||
Double Excitation Contribution : 4.0777 %
|
||
|
||
||T1||/||T2|| : 4.8501
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 29 | | 0.955680 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 11 4 3 3 | 39 30 | 2823 | -0.077718 |
|
||
| 7 1 3 1 | 5 3 1 3 | 54 29 | 2742 | -0.043462 |
|
||
| 1 1 5 1 | 5 3 1 3 | 61 29 | 2749 | -0.043462 |
|
||
| 3 1 7 1 | 6 2 1 3 | 95 28 | 2687 | -0.054304 |
|
||
| 3 1 7 1 | 7 2 1 3 | 96 28 | 2688 | 0.053407 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9638
|
||
|
||
Printed all single excitations greater than 0.195880
|
||
|
||
Printed all double excitations greater than 0.040387
|
||
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= 0.861219
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.813411 22.134052
|
||
2 0.860909 23.426526
|
||
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= 0.860909
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.813411 22.134040
|
||
2 0.860908 23.426511
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -198.081373001994137
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.1340 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5490 %
|
||
|
||
Double Excitation Contribution : 3.4510 %
|
||
|
||
||T1||/||T2|| : 5.2893
|
||
|
||
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 | 83 | | 0.693020 |
|
||
| 3 7 | 1 1 | 90 | | -0.693020 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.059029 |
|
||
| 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | -0.046732 |
|
||
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | 0.059029 |
|
||
| 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | 0.046732 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9858
|
||
|
||
Printed all single excitations greater than 0.196519
|
||
|
||
Printed all double excitations greater than 0.037154
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.4265 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2116 %
|
||
|
||
Double Excitation Contribution : 3.7884 %
|
||
|
||
||T1||/||T2|| : 5.0395
|
||
|
||
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 | 83 | | 0.684752 |
|
||
| 3 7 | 1 1 | 90 | | 0.684752 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.058751 |
|
||
| 1 6 5 6 | 5 1 1 1 | 61 82 | 7837 | -0.042728 |
|
||
| 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | -0.044087 |
|
||
| 6 7 2 7 | 5 1 1 1 | 47 89 | 8495 | -0.042728 |
|
||
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.058751 |
|
||
| 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | -0.044087 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9758
|
||
|
||
Printed all single excitations greater than 0.196175
|
||
|
||
Printed all double excitations greater than 0.038928
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.813411
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.813366 22.132818
|
||
|
||
Converged root to diff. 0.000045 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -198.128915351470880
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.1328 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5554 %
|
||
|
||
Double Excitation Contribution : 3.4446 %
|
||
|
||
||T1||/||T2|| : 5.2945
|
||
|
||
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 | 83 | | 0.693044 |
|
||
| 3 7 | 1 1 | 90 | | -0.693044 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.058958 |
|
||
| 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | -0.046677 |
|
||
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | 0.058958 |
|
||
| 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | 0.046677 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9859
|
||
|
||
Printed all single excitations greater than 0.196525
|
||
|
||
Printed all double excitations greater than 0.037119
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 40530
|
||
Converging for 3 roots.
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.018824
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7631213299 20.7655877073
|
||
2 0.7946921136 21.6246724323
|
||
3 1.0201438687 27.7595267605
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.179160124417734
|
||
@@ 5 2 -198.147589340720288
|
||
@@ 5 3 -197.922137585643952
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.7656 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1003 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3032 % / 0.5965 %
|
||
|
||
||T1||/||T2|| : 10.4952
|
||
|
||
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 | 83 | | 0.694105 |
|
||
| 3 7 | 1 1 | 90 | | 0.694105 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | 0.021790 |
|
||
| 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.021790 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9821
|
||
|
||
|
||
Printed all single excitations greater than 0.199098
|
||
|
||
|
||
Printed all double excitations greater than 0.018970
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.6247 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9631 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2671 % / 0.7699 %
|
||
|
||
||T1||/||T2|| : 9.7693
|
||
|
||
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 | 83 | | -0.700176 |
|
||
| 3 7 | 1 1 | 90 | | 0.700176 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 6 | 5 1 1 1 | 61 82 | (-) 7837 | -0.022145 |
|
||
| 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | -0.022590 |
|
||
| 6 7 2 7 | 5 1 1 1 | 47 89 | (-) 8495 | 0.022145 |
|
||
| 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.022590 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9912
|
||
|
||
|
||
Printed all single excitations greater than 0.198960
|
||
|
||
|
||
Printed all double excitations greater than 0.020366
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.7595 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9214 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3032 % / 0.7754 %
|
||
|
||
||T1||/||T2|| : 9.5766
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 29 | | 0.932948 |
|
||
| 5 1 | 2 3 | 30 | | -0.304028 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.024736 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9815
|
||
|
||
|
||
Printed all single excitations greater than 0.198918
|
||
|
||
|
||
Printed all double excitations greater than 0.020771
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.020144
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.763124 20.765672
|
||
2 0.794695 21.624758
|
||
3 1.020146 27.759593
|
||
|
||
Converged root to diff. -0.000002 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -197.922135145066960
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.7657 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1003 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3032 % / 0.5965 %
|
||
|
||
||T1||/||T2|| : 10.4952
|
||
|
||
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 | 83 | | 0.694105 |
|
||
| 3 7 | 1 1 | 90 | | 0.694105 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | 0.021790 |
|
||
| 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.021790 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9821
|
||
|
||
|
||
Printed all single excitations greater than 0.199098
|
||
|
||
|
||
Printed all double excitations greater than 0.018970
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.6248 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9631 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2671 % / 0.7699 %
|
||
|
||
||T1||/||T2|| : 9.7693
|
||
|
||
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 | 83 | | -0.700176 |
|
||
| 3 7 | 1 1 | 90 | | 0.700176 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 6 | 5 1 1 1 | 61 82 | (-) 7837 | -0.022145 |
|
||
| 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | -0.022590 |
|
||
| 6 7 2 7 | 5 1 1 1 | 47 89 | (-) 8495 | 0.022145 |
|
||
| 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.022590 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9912
|
||
|
||
|
||
Printed all single excitations greater than 0.198960
|
||
|
||
|
||
Printed all double excitations greater than 0.020366
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.7596 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9214 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3032 % / 0.7754 %
|
||
|
||
||T1||/||T2|| : 9.5766
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 29 | | 0.932948 |
|
||
| 5 1 | 2 3 | 30 | | -0.304028 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.024736 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9815
|
||
|
||
|
||
Printed all single excitations greater than 0.198918
|
||
|
||
|
||
Printed all double excitations greater than 0.020771
|
||
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= 0.794695
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.762844 20.758048
|
||
2 0.794444 21.617913
|
||
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= 0.794444
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.762844 20.758034
|
||
2 0.794443 21.617898
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -198.147838289002266
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.7580 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1085 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3004 % / 0.5911 %
|
||
|
||
||T1||/||T2|| : 10.5439
|
||
|
||
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 | 83 | | 0.694136 |
|
||
| 3 7 | 1 1 | 90 | | 0.694136 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | 0.021602 |
|
||
| 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.021602 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9821
|
||
|
||
|
||
Printed all single excitations greater than 0.199107
|
||
|
||
|
||
Printed all double excitations greater than 0.018884
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.6179 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9727 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2646 % / 0.7627 %
|
||
|
||
||T1||/||T2|| : 9.8154
|
||
|
||
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 | 83 | | -0.700213 |
|
||
| 3 7 | 1 1 | 90 | | 0.700213 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 6 | 5 1 1 1 | 61 82 | (-) 7837 | -0.021984 |
|
||
| 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | -0.022389 |
|
||
| 6 7 2 7 | 5 1 1 1 | 47 89 | (-) 8495 | 0.021984 |
|
||
| 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.022389 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9912
|
||
|
||
|
||
Printed all single excitations greater than 0.198970
|
||
|
||
|
||
Printed all double excitations greater than 0.020271
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.762844
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.762810 20.757126
|
||
|
||
Converged root to diff. 0.000033 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -198.179471081221067
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.7571 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1095 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3000 % / 0.5904 %
|
||
|
||
||T1||/||T2|| : 10.5499
|
||
|
||
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 | 83 | | 0.694140 |
|
||
| 3 7 | 1 1 | 90 | | 0.694140 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | 0.021582 |
|
||
| 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.021582 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9821
|
||
|
||
|
||
Printed all single excitations greater than 0.199108
|
||
|
||
|
||
Printed all double excitations greater than 0.018873
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 18904
|
||
Converging for 3 roots.
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.105048
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7110884317 19.3497005233
|
||
2 0.8851408559 24.0859079093
|
||
3 1.1041028380 30.0441665330
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.231193022599967
|
||
@@ 6 2 -198.057140598456442
|
||
@@ 6 3 -197.838178616304333
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3497 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1901 %
|
||
|
||
Double Excitation Contribution : 3.8099 %
|
||
|
||
||T1||/||T2|| : 5.0247
|
||
|
||
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 | 53 | | 0.970871 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 5 7 2 3 | 74 21 | 1994 | -0.045122 |
|
||
| 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.049824 |
|
||
| 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.048736 |
|
||
| 5 5 2 5 | 2 7 1 2 | 23 74 | 11515 | -0.041800 |
|
||
| 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.070747 |
|
||
| 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | -0.052584 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9793
|
||
|
||
Printed all single excitations greater than 0.196153
|
||
|
||
Printed all double excitations greater than 0.039038
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.0859 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8036 %
|
||
|
||
Double Excitation Contribution : 4.1964 %
|
||
|
||
||T1||/||T2|| : 4.7781
|
||
|
||
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 | 54 | | 0.960411 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 6 7 2 3 | 75 21 | 1995 | -0.042505 |
|
||
| 6 5 1 5 | 3 9 3 2 | 17 76 | 11645 | -0.073913 |
|
||
| 5 5 2 5 | 3 9 1 2 | 24 76 | 11652 | -0.057486 |
|
||
| 2 5 5 5 | 5 8 1 2 | 43 75 | 11603 | -0.047346 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9671
|
||
|
||
Printed all single excitations greater than 0.195759
|
||
|
||
Printed all double excitations greater than 0.040970
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.0442 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.3208 %
|
||
|
||
Double Excitation Contribution : 6.6792 %
|
||
|
||
||T1||/||T2|| : 3.7379
|
||
|
||
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 | 22 | | 0.913414 |
|
||
| 5 2 | 2 1 | 23 | | -0.261058 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 8 1 1 1 | 8 22 | 2024 | -0.085467 |
|
||
| 7 5 3 6 | 7 13 1 1 | 56 64 | 6104 | -0.070736 |
|
||
| 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.104491 |
|
||
| 5 1 2 1 | 2 5 1 3 | 23 31 | 8591 | -0.053889 |
|
||
| 8 1 3 1 | 2 5 1 3 | 37 31 | 8605 | -0.057047 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9653
|
||
|
||
Printed all single excitations greater than 0.193205
|
||
|
||
Printed all double excitations greater than 0.051688
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.104103
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.711087 19.349654
|
||
2 0.885139 24.085864
|
||
3 1.104102 30.044146
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -197.838179384224702
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3497 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1901 %
|
||
|
||
Double Excitation Contribution : 3.8099 %
|
||
|
||
||T1||/||T2|| : 5.0247
|
||
|
||
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 | 53 | | 0.970871 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 5 7 2 3 | 74 21 | 1994 | -0.045122 |
|
||
| 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.049824 |
|
||
| 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.048736 |
|
||
| 5 5 2 5 | 2 7 1 2 | 23 74 | 11515 | -0.041800 |
|
||
| 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.070747 |
|
||
| 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | -0.052584 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9793
|
||
|
||
Printed all single excitations greater than 0.196153
|
||
|
||
Printed all double excitations greater than 0.039038
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.0859 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8036 %
|
||
|
||
Double Excitation Contribution : 4.1964 %
|
||
|
||
||T1||/||T2|| : 4.7781
|
||
|
||
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 | 54 | | 0.960411 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 6 7 2 3 | 75 21 | 1995 | -0.042505 |
|
||
| 6 5 1 5 | 3 9 3 2 | 17 76 | 11645 | -0.073913 |
|
||
| 5 5 2 5 | 3 9 1 2 | 24 76 | 11652 | -0.057486 |
|
||
| 2 5 5 5 | 5 8 1 2 | 43 75 | 11603 | -0.047346 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9671
|
||
|
||
Printed all single excitations greater than 0.195759
|
||
|
||
Printed all double excitations greater than 0.040970
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.0441 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.3208 %
|
||
|
||
Double Excitation Contribution : 6.6792 %
|
||
|
||
||T1||/||T2|| : 3.7379
|
||
|
||
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 | 22 | | 0.913414 |
|
||
| 5 2 | 2 1 | 23 | | -0.261058 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 8 1 1 1 | 8 22 | 2024 | -0.085467 |
|
||
| 7 5 3 6 | 7 13 1 1 | 56 64 | 6104 | -0.070736 |
|
||
| 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.104491 |
|
||
| 5 1 2 1 | 2 5 1 3 | 23 31 | 8591 | -0.053889 |
|
||
| 8 1 3 1 | 2 5 1 3 | 37 31 | 8605 | -0.057047 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9653
|
||
|
||
Printed all single excitations greater than 0.193205
|
||
|
||
Printed all double excitations greater than 0.051688
|
||
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= 0.885139
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.710818 19.342346
|
||
2 0.884894 24.079192
|
||
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= 0.884894
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.710818 19.342335
|
||
2 0.884894 24.079182
|
||
|
||
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 -198.057387764199632
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3423 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2286 %
|
||
|
||
Double Excitation Contribution : 3.7714 %
|
||
|
||
||T1||/||T2|| : 5.0513
|
||
|
||
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 | 53 | | 0.971057 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 5 7 2 3 | 74 21 | 1994 | -0.044986 |
|
||
| 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.049500 |
|
||
| 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.048408 |
|
||
| 5 5 2 5 | 2 7 1 2 | 23 74 | 11515 | -0.041454 |
|
||
| 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.070141 |
|
||
| 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | -0.052018 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9793
|
||
|
||
Printed all single excitations greater than 0.196192
|
||
|
||
Printed all double excitations greater than 0.038840
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.0792 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8503 %
|
||
|
||
Double Excitation Contribution : 4.1497 %
|
||
|
||
||T1||/||T2|| : 4.8061
|
||
|
||
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 | 54 | | 0.960643 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 6 7 2 3 | 75 21 | 1995 | -0.042396 |
|
||
| 6 5 1 5 | 3 9 3 2 | 17 76 | 11645 | -0.073324 |
|
||
| 5 5 2 5 | 3 9 1 2 | 24 76 | 11652 | -0.056910 |
|
||
| 2 5 5 5 | 5 8 1 2 | 43 75 | 11603 | -0.047025 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9672
|
||
|
||
Printed all single excitations greater than 0.195806
|
||
|
||
Printed all double excitations greater than 0.040741
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.710818
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.710636 19.337390
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.710636
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.710636 19.337383
|
||
|
||
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 -198.231645690481884
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3374 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2561 %
|
||
|
||
Double Excitation Contribution : 3.7439 %
|
||
|
||
||T1||/||T2|| : 5.0705
|
||
|
||
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 | 53 | | 0.971193 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 5 7 2 3 | 74 21 | 1994 | -0.044885 |
|
||
| 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.049268 |
|
||
| 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.048177 |
|
||
| 5 5 2 5 | 2 7 1 2 | 23 74 | 11515 | -0.041211 |
|
||
| 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.069710 |
|
||
| 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | -0.051617 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9794
|
||
|
||
Printed all single excitations greater than 0.196220
|
||
|
||
Printed all double excitations greater than 0.038698
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 37740
|
||
Converging for 3 roots.
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.065312
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6929459580 18.8560187012
|
||
2 0.8759704917 23.8363696066
|
||
3 1.0645321629 28.9673936890
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.249335496288523
|
||
@@ 6 2 -198.066310962624158
|
||
@@ 6 3 -197.877749291422106
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.8560 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8643 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3127 % / 0.8230 %
|
||
|
||
||T1||/||T2|| : 9.3299
|
||
|
||
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 | 53 | | 0.986339 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 5 7 2 3 | 74 21 | (-) 1994 | -0.022657 |
|
||
| 6 5 1 5 | 2 7 3 2 | 16 74 | (-) 11508 | 0.026275 |
|
||
| 5 5 2 5 | 2 7 1 2 | 23 74 | (-) 11515 | 0.021483 |
|
||
| 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | 0.031211 |
|
||
| 1 5 6 5 | 13 7 1 2 | 65 74 | (-) 11557 | 0.026985 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9880
|
||
|
||
|
||
Printed all single excitations greater than 0.198861
|
||
|
||
|
||
Printed all double excitations greater than 0.021314
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.8364 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7714 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2993 % / 0.9292 %
|
||
|
||
||T1||/||T2|| : 8.9664
|
||
|
||
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 | 54 | | 0.975736 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 5 | 3 9 3 2 | 17 76 | (-) 11645 | 0.033886 |
|
||
| 5 5 2 5 | 3 9 1 2 | 24 76 | (+) 11652 | -0.023365 |
|
||
| 5 5 2 5 | 3 9 1 2 | 24 76 | (-) 11652 | 0.029321 |
|
||
| 2 5 5 5 | 5 8 1 2 | 43 75 | (-) 11603 | 0.024506 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9774
|
||
|
||
|
||
Printed all single excitations greater than 0.198768
|
||
|
||
|
||
Printed all double excitations greater than 0.022168
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.9674 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0381 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4422 % / 1.5197 %
|
||
|
||
||T1||/||T2|| : 7.0690
|
||
|
||
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 | 22 | | 0.898419 |
|
||
| 5 2 | 2 1 | 23 | | -0.354103 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 9 7 3 3 | 37 21 | (+) 1957 | 0.029496 |
|
||
| 5 1 1 2 | 8 1 1 1 | 8 22 | (-) 2024 | -0.043787 |
|
||
| 7 5 3 6 | 7 13 1 1 | 56 64 | (-) 6104 | -0.035118 |
|
||
| 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.048734 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9690
|
||
|
||
|
||
Printed all single excitations greater than 0.198028
|
||
|
||
|
||
Printed all double excitations greater than 0.028013
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.064532
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.692944 18.855958
|
||
2 0.875968 23.836308
|
||
3 1.064530 28.967344
|
||
|
||
Converged root to diff. 0.000002 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -197.877751122704097
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.8560 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8643 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3127 % / 0.8230 %
|
||
|
||
||T1||/||T2|| : 9.3299
|
||
|
||
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 | 53 | | 0.986339 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 5 7 2 3 | 74 21 | (-) 1994 | -0.022657 |
|
||
| 6 5 1 5 | 2 7 3 2 | 16 74 | (-) 11508 | 0.026275 |
|
||
| 5 5 2 5 | 2 7 1 2 | 23 74 | (-) 11515 | 0.021483 |
|
||
| 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | 0.031211 |
|
||
| 1 5 6 5 | 13 7 1 2 | 65 74 | (-) 11557 | 0.026985 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9880
|
||
|
||
|
||
Printed all single excitations greater than 0.198861
|
||
|
||
|
||
Printed all double excitations greater than 0.021314
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.8363 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7714 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2993 % / 0.9292 %
|
||
|
||
||T1||/||T2|| : 8.9664
|
||
|
||
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 | 54 | | 0.975737 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 5 | 3 9 3 2 | 17 76 | (-) 11645 | 0.033886 |
|
||
| 5 5 2 5 | 3 9 1 2 | 24 76 | (+) 11652 | -0.023365 |
|
||
| 5 5 2 5 | 3 9 1 2 | 24 76 | (-) 11652 | 0.029321 |
|
||
| 2 5 5 5 | 5 8 1 2 | 43 75 | (-) 11603 | 0.024506 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9774
|
||
|
||
|
||
Printed all single excitations greater than 0.198768
|
||
|
||
|
||
Printed all double excitations greater than 0.022168
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.9673 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0381 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4422 % / 1.5197 %
|
||
|
||
||T1||/||T2|| : 7.0690
|
||
|
||
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 | 22 | | 0.898420 |
|
||
| 5 2 | 2 1 | 23 | | -0.354103 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 9 7 3 3 | 37 21 | (+) 1957 | 0.029496 |
|
||
| 5 1 1 2 | 8 1 1 1 | 8 22 | (-) 2024 | -0.043787 |
|
||
| 7 5 3 6 | 7 13 1 1 | 56 64 | (-) 6104 | -0.035118 |
|
||
| 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.048734 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9690
|
||
|
||
|
||
Printed all single excitations greater than 0.198028
|
||
|
||
|
||
Printed all double excitations greater than 0.028013
|
||
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= 0.875968
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.692688 18.849002
|
||
2 0.875728 23.829772
|
||
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= 0.875728
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.692687 18.848985
|
||
2 0.875727 23.829755
|
||
|
||
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 -198.066554038463693
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.8490 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8742 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3100 % / 0.8158 %
|
||
|
||
||T1||/||T2|| : 9.3714
|
||
|
||
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 | 53 | | 0.986389 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 5 7 2 3 | 74 21 | (-) 1994 | -0.022599 |
|
||
| 6 5 1 5 | 2 7 3 2 | 16 74 | (-) 11508 | 0.026114 |
|
||
| 5 5 2 5 | 2 7 1 2 | 23 74 | (-) 11515 | 0.021335 |
|
||
| 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | 0.030967 |
|
||
| 1 5 6 5 | 13 7 1 2 | 65 74 | (-) 11557 | 0.026752 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9881
|
||
|
||
|
||
Printed all single excitations greater than 0.198871
|
||
|
||
|
||
Printed all double excitations greater than 0.021221
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.8298 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7833 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2964 % / 0.9203 %
|
||
|
||
||T1||/||T2|| : 9.0105
|
||
|
||
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 | 54 | | 0.975796 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 5 | 3 9 3 2 | 17 76 | (-) 11645 | 0.033633 |
|
||
| 5 5 2 5 | 3 9 1 2 | 24 76 | (+) 11652 | -0.023133 |
|
||
| 5 5 2 5 | 3 9 1 2 | 24 76 | (-) 11652 | 0.029081 |
|
||
| 2 5 5 5 | 5 8 1 2 | 43 75 | (-) 11603 | 0.024365 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9774
|
||
|
||
|
||
Printed all single excitations greater than 0.198780
|
||
|
||
|
||
Printed all double excitations greater than 0.022061
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.692687
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.692475 18.843205
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.692475
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.692475 18.843191
|
||
|
||
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 -198.249806887348001
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.8432 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8830 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3076 % / 0.8094 %
|
||
|
||
||T1||/||T2|| : 9.4089
|
||
|
||
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 | 53 | | 0.986431 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 5 7 2 3 | 74 21 | (-) 1994 | -0.022546 |
|
||
| 6 5 1 5 | 2 7 3 2 | 16 74 | (-) 11508 | 0.025974 |
|
||
| 5 5 2 5 | 2 7 1 2 | 23 74 | (-) 11515 | 0.021209 |
|
||
| 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | 0.030744 |
|
||
| 1 5 6 5 | 13 7 1 2 | 65 74 | (-) 11557 | 0.026539 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9881
|
||
|
||
|
||
Printed all single excitations greater than 0.198880
|
||
|
||
|
||
Printed all double excitations greater than 0.021137
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 18904
|
||
Converging for 3 roots.
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.105048
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7110884317 19.3497005233
|
||
2 0.8851408559 24.0859079093
|
||
3 1.1041028380 30.0441665330
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.231193022599967
|
||
@@ 7 2 -198.057140598456442
|
||
@@ 7 3 -197.838178616304333
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3497 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1901 %
|
||
|
||
Double Excitation Contribution : 3.8099 %
|
||
|
||
||T1||/||T2|| : 5.0247
|
||
|
||
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 | 56 | | 0.970871 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 8 7 2 3 | 77 21 | 1997 | -0.045122 |
|
||
| 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.049824 |
|
||
| 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | -0.052584 |
|
||
| 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.070747 |
|
||
| 5 5 3 5 | 5 11 1 2 | 29 78 | 14717 | -0.041800 |
|
||
| 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.048736 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9793
|
||
|
||
Printed all single excitations greater than 0.196153
|
||
|
||
Printed all double excitations greater than 0.039038
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.0859 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8036 %
|
||
|
||
Double Excitation Contribution : 4.1964 %
|
||
|
||
||T1||/||T2|| : 4.7781
|
||
|
||
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 | 57 | | 0.960411 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 9 7 2 3 | 78 21 | 1998 | -0.042505 |
|
||
| 5 5 3 5 | 6 13 1 2 | 30 80 | 14854 | -0.057486 |
|
||
| 5 5 3 5 | 13 13 1 2 | 37 80 | 14861 | -0.073913 |
|
||
| 1 5 7 5 | 8 12 1 2 | 63 79 | 14819 | -0.047346 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9671
|
||
|
||
Printed all single excitations greater than 0.195759
|
||
|
||
Printed all double excitations greater than 0.040970
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.0442 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.3208 %
|
||
|
||
Double Excitation Contribution : 6.6792 %
|
||
|
||
||T1||/||T2|| : 3.7379
|
||
|
||
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 | 25 | | 0.913414 |
|
||
| 5 3 | 2 1 | 26 | | -0.261058 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 2 | 11 1 1 1 | 11 22 | 2027 | -0.085467 |
|
||
| 1 5 5 7 | 7 5 1 1 | 63 59 | 5631 | -0.070736 |
|
||
| 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.104491 |
|
||
| 5 1 3 1 | 12 9 1 3 | 36 35 | 11800 | -0.053889 |
|
||
| 1 1 7 1 | 2 9 1 3 | 57 35 | 11821 | -0.057047 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9653
|
||
|
||
Printed all single excitations greater than 0.193205
|
||
|
||
Printed all double excitations greater than 0.051688
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.104103
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.711087 19.349654
|
||
2 0.885139 24.085864
|
||
3 1.104102 30.044146
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -197.838179384224702
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3497 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1901 %
|
||
|
||
Double Excitation Contribution : 3.8099 %
|
||
|
||
||T1||/||T2|| : 5.0247
|
||
|
||
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 | 56 | | 0.970871 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 8 7 2 3 | 77 21 | 1997 | -0.045122 |
|
||
| 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.049824 |
|
||
| 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | -0.052584 |
|
||
| 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.070747 |
|
||
| 5 5 3 5 | 5 11 1 2 | 29 78 | 14717 | -0.041800 |
|
||
| 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.048736 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9793
|
||
|
||
Printed all single excitations greater than 0.196153
|
||
|
||
Printed all double excitations greater than 0.039038
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.0859 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8036 %
|
||
|
||
Double Excitation Contribution : 4.1964 %
|
||
|
||
||T1||/||T2|| : 4.7781
|
||
|
||
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 | 57 | | 0.960411 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 9 7 2 3 | 78 21 | 1998 | -0.042505 |
|
||
| 5 5 3 5 | 6 13 1 2 | 30 80 | 14854 | -0.057486 |
|
||
| 5 5 3 5 | 13 13 1 2 | 37 80 | 14861 | -0.073913 |
|
||
| 1 5 7 5 | 8 12 1 2 | 63 79 | 14819 | -0.047346 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9671
|
||
|
||
Printed all single excitations greater than 0.195759
|
||
|
||
Printed all double excitations greater than 0.040970
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.0441 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.3208 %
|
||
|
||
Double Excitation Contribution : 6.6792 %
|
||
|
||
||T1||/||T2|| : 3.7379
|
||
|
||
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 | 25 | | 0.913414 |
|
||
| 5 3 | 2 1 | 26 | | -0.261058 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 2 | 11 1 1 1 | 11 22 | 2027 | -0.085467 |
|
||
| 1 5 5 7 | 7 5 1 1 | 63 59 | 5631 | -0.070736 |
|
||
| 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.104491 |
|
||
| 5 1 3 1 | 12 9 1 3 | 36 35 | 11800 | -0.053889 |
|
||
| 1 1 7 1 | 2 9 1 3 | 57 35 | 11821 | -0.057047 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9653
|
||
|
||
Printed all single excitations greater than 0.193205
|
||
|
||
Printed all double excitations greater than 0.051688
|
||
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= 0.885139
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.710818 19.342346
|
||
2 0.884894 24.079192
|
||
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= 0.884894
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.710818 19.342335
|
||
2 0.884894 24.079182
|
||
|
||
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 -198.057387764199632
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3423 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2286 %
|
||
|
||
Double Excitation Contribution : 3.7714 %
|
||
|
||
||T1||/||T2|| : 5.0513
|
||
|
||
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 | 56 | | 0.971057 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 8 7 2 3 | 77 21 | 1997 | -0.044986 |
|
||
| 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.049500 |
|
||
| 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | -0.052018 |
|
||
| 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.070141 |
|
||
| 5 5 3 5 | 5 11 1 2 | 29 78 | 14717 | -0.041454 |
|
||
| 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.048408 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9793
|
||
|
||
Printed all single excitations greater than 0.196192
|
||
|
||
Printed all double excitations greater than 0.038840
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.0792 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8503 %
|
||
|
||
Double Excitation Contribution : 4.1497 %
|
||
|
||
||T1||/||T2|| : 4.8061
|
||
|
||
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 | 57 | | 0.960643 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 9 7 2 3 | 78 21 | 1998 | -0.042396 |
|
||
| 5 5 3 5 | 6 13 1 2 | 30 80 | 14854 | -0.056910 |
|
||
| 5 5 3 5 | 13 13 1 2 | 37 80 | 14861 | -0.073324 |
|
||
| 1 5 7 5 | 8 12 1 2 | 63 79 | 14819 | -0.047025 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9672
|
||
|
||
Printed all single excitations greater than 0.195806
|
||
|
||
Printed all double excitations greater than 0.040741
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.710818
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.710636 19.337390
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.710636
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.710636 19.337383
|
||
|
||
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 -198.231645690481884
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3374 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2561 %
|
||
|
||
Double Excitation Contribution : 3.7439 %
|
||
|
||
||T1||/||T2|| : 5.0705
|
||
|
||
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 | 56 | | 0.971193 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 8 7 2 3 | 77 21 | 1997 | -0.044885 |
|
||
| 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.049268 |
|
||
| 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | -0.051617 |
|
||
| 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.069710 |
|
||
| 5 5 3 5 | 5 11 1 2 | 29 78 | 14717 | -0.041211 |
|
||
| 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.048177 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9794
|
||
|
||
Printed all single excitations greater than 0.196220
|
||
|
||
Printed all double excitations greater than 0.038698
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 37740
|
||
Converging for 3 roots.
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.065312
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6929459580 18.8560187012
|
||
2 0.8759704917 23.8363696066
|
||
3 1.0645321629 28.9673936890
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.249335496288523
|
||
@@ 7 2 -198.066310962624158
|
||
@@ 7 3 -197.877749291422134
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.8560 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8643 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3127 % / 0.8230 %
|
||
|
||
||T1||/||T2|| : 9.3299
|
||
|
||
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 | 56 | | 0.986339 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 8 7 2 3 | 77 21 | (-) 1997 | -0.022657 |
|
||
| 7 5 1 5 | 3 12 1 2 | 3 79 | (-) 14759 | 0.026985 |
|
||
| 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | 0.031211 |
|
||
| 5 5 3 5 | 5 11 1 2 | 29 78 | (-) 14717 | 0.021483 |
|
||
| 5 5 3 5 | 12 11 1 2 | 36 78 | (-) 14724 | 0.026275 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9880
|
||
|
||
|
||
Printed all single excitations greater than 0.198861
|
||
|
||
|
||
Printed all double excitations greater than 0.021314
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.8364 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7714 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2993 % / 0.9292 %
|
||
|
||
||T1||/||T2|| : 8.9664
|
||
|
||
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 | 57 | | 0.975736 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 1 6 | 4 6 1 1 | 4 35 | (+) 8844 | 0.023365 |
|
||
| 5 5 3 5 | 6 13 1 2 | 30 80 | (-) 14854 | 0.029321 |
|
||
| 5 5 3 5 | 13 13 1 2 | 37 80 | (-) 14861 | 0.033886 |
|
||
| 1 5 7 5 | 8 12 1 2 | 63 79 | (-) 14819 | 0.024506 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9774
|
||
|
||
|
||
Printed all single excitations greater than 0.198768
|
||
|
||
|
||
Printed all double excitations greater than 0.022168
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.9674 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0381 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4422 % / 1.5197 %
|
||
|
||
||T1||/||T2|| : 7.0690
|
||
|
||
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 | 25 | | 0.898419 |
|
||
| 5 3 | 2 1 | 26 | | -0.354103 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 12 7 3 3 | 40 21 | (+) 1960 | 0.029496 |
|
||
| 5 4 1 2 | 11 1 1 1 | 11 22 | (-) 2027 | -0.043787 |
|
||
| 1 5 5 7 | 7 5 1 1 | 63 59 | (-) 5631 | -0.035118 |
|
||
| 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | -0.048734 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9690
|
||
|
||
|
||
Printed all single excitations greater than 0.198028
|
||
|
||
|
||
Printed all double excitations greater than 0.028013
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.064532
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.692944 18.855958
|
||
2 0.875968 23.836308
|
||
3 1.064530 28.967344
|
||
|
||
Converged root to diff. 0.000002 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -197.877751122704126
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.8560 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8643 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3127 % / 0.8230 %
|
||
|
||
||T1||/||T2|| : 9.3299
|
||
|
||
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 | 56 | | 0.986339 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 8 7 2 3 | 77 21 | (-) 1997 | -0.022657 |
|
||
| 7 5 1 5 | 3 12 1 2 | 3 79 | (-) 14759 | 0.026985 |
|
||
| 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | 0.031211 |
|
||
| 5 5 3 5 | 5 11 1 2 | 29 78 | (-) 14717 | 0.021483 |
|
||
| 5 5 3 5 | 12 11 1 2 | 36 78 | (-) 14724 | 0.026275 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9880
|
||
|
||
|
||
Printed all single excitations greater than 0.198861
|
||
|
||
|
||
Printed all double excitations greater than 0.021314
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.8363 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7714 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2993 % / 0.9292 %
|
||
|
||
||T1||/||T2|| : 8.9664
|
||
|
||
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 | 57 | | 0.975737 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 1 6 | 4 6 1 1 | 4 35 | (+) 8844 | 0.023365 |
|
||
| 5 5 3 5 | 6 13 1 2 | 30 80 | (-) 14854 | 0.029321 |
|
||
| 5 5 3 5 | 13 13 1 2 | 37 80 | (-) 14861 | 0.033886 |
|
||
| 1 5 7 5 | 8 12 1 2 | 63 79 | (-) 14819 | 0.024506 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9774
|
||
|
||
|
||
Printed all single excitations greater than 0.198768
|
||
|
||
|
||
Printed all double excitations greater than 0.022168
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.9673 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0381 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4422 % / 1.5197 %
|
||
|
||
||T1||/||T2|| : 7.0690
|
||
|
||
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 | 25 | | 0.898420 |
|
||
| 5 3 | 2 1 | 26 | | -0.354103 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 12 7 3 3 | 40 21 | (+) 1960 | 0.029496 |
|
||
| 5 4 1 2 | 11 1 1 1 | 11 22 | (-) 2027 | -0.043787 |
|
||
| 1 5 5 7 | 7 5 1 1 | 63 59 | (-) 5631 | -0.035118 |
|
||
| 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | -0.048734 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9690
|
||
|
||
|
||
Printed all single excitations greater than 0.198028
|
||
|
||
|
||
Printed all double excitations greater than 0.028013
|
||
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= 0.875968
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.692688 18.849002
|
||
2 0.875728 23.829772
|
||
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= 0.875728
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.692687 18.848985
|
||
2 0.875727 23.829755
|
||
|
||
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 -198.066554038463693
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.8490 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8742 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3100 % / 0.8158 %
|
||
|
||
||T1||/||T2|| : 9.3714
|
||
|
||
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 | 56 | | 0.986389 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 8 7 2 3 | 77 21 | (-) 1997 | -0.022599 |
|
||
| 7 5 1 5 | 3 12 1 2 | 3 79 | (-) 14759 | 0.026752 |
|
||
| 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | 0.030967 |
|
||
| 5 5 3 5 | 5 11 1 2 | 29 78 | (-) 14717 | 0.021335 |
|
||
| 5 5 3 5 | 12 11 1 2 | 36 78 | (-) 14724 | 0.026114 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9881
|
||
|
||
|
||
Printed all single excitations greater than 0.198871
|
||
|
||
|
||
Printed all double excitations greater than 0.021221
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.8298 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7833 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2964 % / 0.9203 %
|
||
|
||
||T1||/||T2|| : 9.0105
|
||
|
||
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 | 57 | | 0.975796 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 1 6 | 4 6 1 1 | 4 35 | (+) 8844 | 0.023133 |
|
||
| 5 5 3 5 | 6 13 1 2 | 30 80 | (-) 14854 | 0.029081 |
|
||
| 5 5 3 5 | 13 13 1 2 | 37 80 | (-) 14861 | 0.033633 |
|
||
| 1 5 7 5 | 8 12 1 2 | 63 79 | (-) 14819 | 0.024365 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9774
|
||
|
||
|
||
Printed all single excitations greater than 0.198780
|
||
|
||
|
||
Printed all double excitations greater than 0.022061
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.692687
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.692475 18.843205
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.692475
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.692475 18.843191
|
||
|
||
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 -198.249806887348001
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.8432 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8830 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3076 % / 0.8094 %
|
||
|
||
||T1||/||T2|| : 9.4089
|
||
|
||
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 | 56 | | 0.986431 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 8 7 2 3 | 77 21 | (-) 1997 | -0.022546 |
|
||
| 7 5 1 5 | 3 12 1 2 | 3 79 | (-) 14759 | 0.026539 |
|
||
| 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | 0.030744 |
|
||
| 5 5 3 5 | 5 11 1 2 | 29 78 | (-) 14717 | 0.021209 |
|
||
| 5 5 3 5 | 12 11 1 2 | 36 78 | (-) 14724 | 0.025974 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9881
|
||
|
||
|
||
Printed all single excitations greater than 0.198880
|
||
|
||
|
||
Printed all double excitations greater than 0.021137
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 17504
|
||
Converging for 3 roots.
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.507505
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8142167958 22.1559660601
|
||
2 0.8163771721 22.2147528904
|
||
3 1.3696176573 37.2691922949
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.128064658559992
|
||
@@ 8 2 -198.125904282231431
|
||
@@ 8 3 -197.572663796989303
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.1560 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4431 %
|
||
|
||
Double Excitation Contribution : 3.5569 %
|
||
|
||
||T1||/||T2|| : 5.2071
|
||
|
||
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 | 37 | | 0.692630 |
|
||
| 3 6 | 1 1 | 30 | | 0.692630 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | -0.038520 |
|
||
| 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | -0.045730 |
|
||
| 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | -0.038520 |
|
||
| 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.045730 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9832
|
||
|
||
Printed all single excitations greater than 0.196411
|
||
|
||
Printed all double excitations greater than 0.037720
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.2148 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6095 %
|
||
|
||
Double Excitation Contribution : 3.3905 %
|
||
|
||
||T1||/||T2|| : 5.3380
|
||
|
||
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 | 37 | | -0.693003 |
|
||
| 3 6 | 1 1 | 30 | | 0.693003 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | -0.037413 |
|
||
| 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | -0.045186 |
|
||
| 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | 0.037413 |
|
||
| 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | 0.045185 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9836
|
||
|
||
Printed all single excitations greater than 0.196580
|
||
|
||
Printed all double excitations greater than 0.036827
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.2692 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0550 %
|
||
|
||
Double Excitation Contribution : 99.9450 %
|
||
|
||
||T1||/||T2|| : 0.0235
|
||
|
||
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 | 37 | | 0.015398 |
|
||
| 3 6 | 1 1 | 30 | | 0.015398 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 8 6 6 | 3 2 1 1 | 55 53 | 7719 | -0.612633 |
|
||
| 1 8 6 6 | 4 2 1 1 | 56 53 | 7720 | 0.280697 |
|
||
| 3 5 5 6 | 7 5 2 1 | 52 56 | 12544 | -0.612629 |
|
||
| 4 5 6 6 | 1 5 1 1 | 53 56 | 12545 | 0.280696 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9533
|
||
|
||
Printed all single excitations greater than 0.004691
|
||
|
||
Printed all double excitations greater than 0.199945
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.369618
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.814007 22.150251
|
||
2 0.816158 22.208784
|
||
3 1.376525 37.457147
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.376525
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.814020 22.150600
|
||
2 0.816171 22.209154
|
||
3 1.376193 37.448119
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.376193
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.814019 22.150583
|
||
2 0.816171 22.209136
|
||
3 1.376209 37.448553
|
||
|
||
Converged root to diff. -0.000016 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -197.566072400737738
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.1506 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4691 %
|
||
|
||
Double Excitation Contribution : 3.5309 %
|
||
|
||
||T1||/||T2|| : 5.2270
|
||
|
||
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 | 37 | | 0.692726 |
|
||
| 3 6 | 1 1 | 30 | | 0.692726 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | -0.038243 |
|
||
| 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | -0.045443 |
|
||
| 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | -0.038243 |
|
||
| 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.045443 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9833
|
||
|
||
Printed all single excitations greater than 0.196437
|
||
|
||
Printed all double excitations greater than 0.037581
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.2091 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6343 %
|
||
|
||
Double Excitation Contribution : 3.3657 %
|
||
|
||
||T1||/||T2|| : 5.3583
|
||
|
||
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 | 37 | | -0.693094 |
|
||
| 3 6 | 1 1 | 30 | | 0.693094 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | -0.037135 |
|
||
| 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | -0.044895 |
|
||
| 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | 0.037135 |
|
||
| 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | 0.044895 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9836
|
||
|
||
Printed all single excitations greater than 0.196606
|
||
|
||
Printed all double excitations greater than 0.036692
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.4486 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0551 %
|
||
|
||
Double Excitation Contribution : 99.9449 %
|
||
|
||
||T1||/||T2|| : 0.0235
|
||
|
||
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 | 37 | | 0.015404 |
|
||
| 3 6 | 1 1 | 30 | | 0.015404 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 8 6 6 | 3 2 1 1 | 55 53 | 7719 | -0.610252 |
|
||
| 1 8 6 6 | 4 2 1 1 | 56 53 | 7720 | 0.285056 |
|
||
| 3 5 5 6 | 7 5 2 1 | 52 56 | 12544 | -0.610249 |
|
||
| 4 5 6 6 | 1 5 1 1 | 53 56 | 12545 | 0.285055 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9528
|
||
|
||
Printed all single excitations greater than 0.004696
|
||
|
||
Printed all double excitations greater than 0.199945
|
||
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= 0.816171
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.813370 22.132921
|
||
2 0.815494 22.190711
|
||
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= 0.815494
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.813369 22.132897
|
||
2 0.815493 22.190686
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -198.126788724685184
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.1329 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5551 %
|
||
|
||
Double Excitation Contribution : 3.4449 %
|
||
|
||
||T1||/||T2|| : 5.2942
|
||
|
||
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 | 37 | | 0.693043 |
|
||
| 3 6 | 1 1 | 30 | | 0.693043 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | -0.037343 |
|
||
| 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | -0.044501 |
|
||
| 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | -0.037343 |
|
||
| 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.044501 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9835
|
||
|
||
Printed all single excitations greater than 0.196525
|
||
|
||
Printed all double excitations greater than 0.037121
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.1907 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7161 %
|
||
|
||
Double Excitation Contribution : 3.2839 %
|
||
|
||
||T1||/||T2|| : 5.4269
|
||
|
||
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 | 37 | | -0.693393 |
|
||
| 3 6 | 1 1 | 30 | | 0.693393 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | -0.043952 |
|
||
| 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | 0.043952 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9826
|
||
|
||
Printed all single excitations greater than 0.196689
|
||
|
||
Printed all double excitations greater than 0.036243
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.813369
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.813366 22.132822
|
||
|
||
Converged root to diff. 0.000003 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -198.128915188071176
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.1328 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5551 %
|
||
|
||
Double Excitation Contribution : 3.4449 %
|
||
|
||
||T1||/||T2|| : 5.2942
|
||
|
||
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 | 37 | | 0.693043 |
|
||
| 3 6 | 1 1 | 30 | | 0.693043 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | -0.037343 |
|
||
| 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | -0.044501 |
|
||
| 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | -0.037343 |
|
||
| 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.044501 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9835
|
||
|
||
Printed all single excitations greater than 0.196525
|
||
|
||
Printed all double excitations greater than 0.037121
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 34965
|
||
Converging for 3 roots.
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.494540
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7953851264 21.6435302703
|
||
2 0.8177623986 22.2524468210
|
||
3 1.3073769313 35.5755359857
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.146896327902994
|
||
@@ 8 2 -198.124519055728086
|
||
@@ 8 3 -197.634904523007151
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.6435 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9380 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2735 % / 0.7885 %
|
||
|
||
||T1||/||T2|| : 9.6521
|
||
|
||
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 | 37 | | 0.700079 |
|
||
| 3 6 | 1 1 | 30 | | 0.700079 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.022030 |
|
||
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | 0.022030 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9906
|
||
|
||
|
||
Printed all single excitations greater than 0.198935
|
||
|
||
|
||
Printed all double excitations greater than 0.020611
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.2524 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8233 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3101 % / 0.8666 %
|
||
|
||
||T1||/||T2|| : 9.1641
|
||
|
||
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 | 37 | | -0.700897 |
|
||
| 3 6 | 1 1 | 30 | | 0.700892 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.022425 |
|
||
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | -0.022425 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9917
|
||
|
||
|
||
Printed all single excitations greater than 0.198820
|
||
|
||
|
||
Printed all double excitations greater than 0.021695
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.5755 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0443 %
|
||
|
||
Double Excitation Contribution (+/-): 25.6431 % / 74.3126 %
|
||
|
||
||T1||/||T2|| : 0.0210
|
||
|
||
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 | 37 | | 0.013571 |
|
||
| 2 7 | 3 1 | 39 | | -0.004613 |
|
||
| 3 6 | 1 1 | 30 | | -0.013571 |
|
||
| 3 6 | 3 1 | 32 | | 0.004613 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 8 6 6 | 3 2 1 1 | 55 53 | (+) 7719 | -0.433444 |
|
||
| 1 8 6 6 | 3 2 1 1 | 55 53 | (-) 7719 | -0.523083 |
|
||
| 1 8 6 6 | 4 2 1 1 | 56 53 | (+) 7720 | 0.218464 |
|
||
| 1 8 6 6 | 4 2 1 1 | 56 53 | (-) 7720 | 0.255771 |
|
||
| 3 5 5 6 | 7 5 2 1 | 52 56 | (-) 12544 | 0.523081 |
|
||
| 4 5 6 6 | 1 5 1 1 | 53 56 | (-) 12545 | -0.255775 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9561
|
||
|
||
|
||
Printed all single excitations greater than 0.004208
|
||
|
||
|
||
Printed all double excitations greater than 0.199956
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.307377
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.795079 21.635202
|
||
2 0.817473 22.244584
|
||
3 1.317152 35.841526
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.317152
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.795107 21.635959
|
||
2 0.817502 22.245357
|
||
3 1.316670 35.828409
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.316670
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.795105 21.635921
|
||
2 0.817500 22.245319
|
||
3 1.316694 35.829057
|
||
|
||
Converged root to diff. -0.000024 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -197.625587797885657
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.6359 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9487 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2707 % / 0.7806 %
|
||
|
||
||T1||/||T2|| : 9.7015
|
||
|
||
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 | 37 | | 0.700121 |
|
||
| 3 6 | 1 1 | 30 | | 0.700121 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.021838 |
|
||
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | 0.021838 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9906
|
||
|
||
|
||
Printed all single excitations greater than 0.198946
|
||
|
||
|
||
Printed all double excitations greater than 0.020507
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.2453 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8360 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3065 % / 0.8575 %
|
||
|
||
||T1||/||T2|| : 9.2147
|
||
|
||
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 | 37 | | -0.700943 |
|
||
| 3 6 | 1 1 | 30 | | 0.700942 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.022226 |
|
||
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | -0.022226 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9918
|
||
|
||
|
||
Printed all single excitations greater than 0.198833
|
||
|
||
|
||
Printed all double excitations greater than 0.021578
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.8291 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0453 %
|
||
|
||
Double Excitation Contribution (+/-): 25.4178 % / 74.5368 %
|
||
|
||
||T1||/||T2|| : 0.0213
|
||
|
||
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 | 37 | | 0.013674 |
|
||
| 2 7 | 3 1 | 39 | | -0.004651 |
|
||
| 3 6 | 1 1 | 30 | | -0.013674 |
|
||
| 3 6 | 3 1 | 32 | | 0.004651 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 8 6 6 | 3 2 1 1 | 55 53 | (+) 7719 | -0.428448 |
|
||
| 1 8 6 6 | 3 2 1 1 | 55 53 | (-) 7719 | -0.521055 |
|
||
| 1 8 6 6 | 4 2 1 1 | 56 53 | (+) 7720 | 0.222304 |
|
||
| 1 8 6 6 | 4 2 1 1 | 56 53 | (-) 7720 | 0.261033 |
|
||
| 3 5 5 6 | 7 5 2 1 | 52 56 | (-) 12544 | 0.521054 |
|
||
| 4 5 6 6 | 1 5 1 1 | 53 56 | (-) 12545 | -0.261033 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9553
|
||
|
||
|
||
Printed all single excitations greater than 0.004259
|
||
|
||
|
||
Printed all double excitations greater than 0.199955
|
||
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= 0.817500
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.794469 21.618597
|
||
2 0.816902 22.229032
|
||
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= 0.816902
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.794468 21.618562
|
||
2 0.816901 22.228997
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -198.125380837488990
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.6186 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9718 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2648 % / 0.7634 %
|
||
|
||
||T1||/||T2|| : 9.8111
|
||
|
||
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 | 37 | | 0.700209 |
|
||
| 3 6 | 1 1 | 30 | | 0.700209 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.021428 |
|
||
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | 0.021428 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9907
|
||
|
||
|
||
Printed all single excitations greater than 0.198969
|
||
|
||
|
||
Printed all double excitations greater than 0.020280
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.2290 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8635 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2987 % / 0.8379 %
|
||
|
||
||T1||/||T2|| : 9.3267
|
||
|
||
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 | 37 | | -0.701045 |
|
||
| 3 6 | 1 1 | 30 | | 0.701045 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.021797 |
|
||
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | -0.021797 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9919
|
||
|
||
|
||
Printed all single excitations greater than 0.198860
|
||
|
||
|
||
Printed all double excitations greater than 0.021322
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.794468
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.794446 21.617962
|
||
|
||
Converged root to diff. 0.000022 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -198.147835935275566
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.6180 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9727 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2646 % / 0.7628 %
|
||
|
||
||T1||/||T2|| : 9.8152
|
||
|
||
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 | 37 | | 0.700213 |
|
||
| 3 6 | 1 1 | 30 | | 0.700213 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.021417 |
|
||
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | 0.021417 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9907
|
||
|
||
|
||
Printed all single excitations greater than 0.198970
|
||
|
||
|
||
Printed all double excitations greater than 0.020272
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -198.4102714617
|
||
Total MP2 energy: -198.9247470283
|
||
Total CC2 energy: -198.9269901923
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 1.0149722 | 27.61880 | 222760.655 | 97.64 |
|
||
| ^1Ag | 2 | 1.1012769 | 29.96727 | 241702.335 | 96.84 |
|
||
| ^1Ag | 3 | 1.2060630 | 32.81864 | 264700.230 | 97.08 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.9466951 | 25.76088 | 207775.557 | 99.34 |
|
||
| ^3Ag | 2 | 0.9875858 | 26.87358 | 216750.032 | 99.17 |
|
||
| ^3Ag | 3 | 1.1486984 | 31.25767 | 252110.155 | 99.02 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.6148723 | 16.73153 | 134948.869 | 97.21 |
|
||
| ^1B3u | 2 | 0.9418028 | 25.62776 | 206701.821 | 97.37 |
|
||
| ^1B3u | 3 | 1.2065456 | 32.83177 | 264806.140 | 95.82 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.5703970 | 15.52129 | 125187.675 | 99.10 |
|
||
| ^3B3u | 2 | 0.8987313 | 24.45572 | 197248.715 | 99.10 |
|
||
| ^3B3u | 3 | 1.1713892 | 31.87512 | 257090.206 | 98.68 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.6148723 | 16.73153 | 134948.869 | 97.21 |
|
||
| ^1B2u | 2 | 0.9418028 | 25.62776 | 206701.821 | 97.37 |
|
||
| ^1B2u | 3 | 1.2065456 | 32.83177 | 264806.140 | 95.82 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.5703970 | 15.52129 | 125187.675 | 99.10 |
|
||
| ^3B2u | 2 | 0.8987313 | 24.45572 | 197248.715 | 99.10 |
|
||
| ^3B2u | 3 | 1.1713892 | 31.87512 | 257090.206 | 98.68 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 1.0110689 | 27.51259 | 221903.983 | 97.44 |
|
||
| ^1B1g | 2 | 1.0149724 | 27.61881 | 222760.702 | 97.27 |
|
||
| ^1B1g | 3 | 1.3007835 | 35.39612 | 285488.981 | 95.87 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.9875856 | 26.87357 | 216749.984 | 99.17 |
|
||
| ^3B1g | 2 | 1.0120907 | 27.54039 | 222128.233 | 99.07 |
|
||
| ^3B1g | 3 | 1.2875893 | 35.03709 | 282593.179 | 98.55 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.8103696 | 22.05128 | 177855.563 | 97.35 |
|
||
| ^1B1u | 2 | 0.8538528 | 23.23452 | 187399.020 | 96.99 |
|
||
| ^1B1u | 3 | 1.0747254 | 29.24477 | 235874.955 | 96.92 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.7598574 | 20.67677 | 166769.417 | 99.23 |
|
||
| ^3B1u | 2 | 0.7909610 | 21.52314 | 173595.877 | 99.13 |
|
||
| ^3B1u | 3 | 1.0187908 | 27.72271 | 223598.724 | 99.11 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.7072571 | 19.24544 | 155224.988 | 97.13 |
|
||
| ^1B2g | 2 | 0.8821101 | 24.00344 | 193600.780 | 96.96 |
|
||
| ^1B2g | 3 | 1.1029534 | 30.01289 | 242070.282 | 95.99 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.6885238 | 18.73568 | 151113.498 | 99.06 |
|
||
| ^3B2g | 2 | 0.8725346 | 23.74287 | 191499.203 | 99.02 |
|
||
| ^3B2g | 3 | 1.0641149 | 28.95604 | 233546.232 | 98.69 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.7072571 | 19.24544 | 155224.988 | 97.13 |
|
||
| ^1B3g | 2 | 0.8821101 | 24.00344 | 193600.780 | 96.96 |
|
||
| ^1B3g | 3 | 1.1029534 | 30.01289 | 242070.282 | 95.99 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.6885238 | 18.73568 | 151113.498 | 99.06 |
|
||
| ^3B3g | 2 | 0.8725346 | 23.74287 | 191499.203 | 99.02 |
|
||
| ^3B3g | 3 | 1.0641149 | 28.95604 | 233546.232 | 98.69 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.8103694 | 22.05127 | 177855.526 | 97.35 |
|
||
| ^1Au | 2 | 0.8123097 | 22.10407 | 178281.360 | 97.43 |
|
||
| ^1Au | 3 | 1.5055411 | 40.96786 | 330428.064 | 95.82 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.7909634 | 21.52321 | 173596.400 | 99.13 |
|
||
| ^3Au | 2 | 0.8137760 | 22.14397 | 178603.188 | 99.06 |
|
||
| ^3Au | 3 | 1.4923191 | 40.60807 | 327526.176 | 98.53 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -197.9120179557
|
||
2 ^1Ag -197.8257133136
|
||
3 ^1Ag -197.7209271918
|
||
1 ^3Ag -197.9802950907
|
||
2 ^3Ag -197.9394043729
|
||
3 ^3Ag -197.7782917943
|
||
1 ^1B3u -198.3121178979
|
||
2 ^1B3u -197.9851873899
|
||
3 ^1B3u -197.7204446288
|
||
1 ^3B3u -198.3565931722
|
||
2 ^3B3u -198.0282589087
|
||
3 ^3B3u -197.7556010119
|
||
1 ^1B2u -198.3121178979
|
||
2 ^1B2u -197.9851873899
|
||
3 ^1B2u -197.7204446288
|
||
1 ^3B2u -198.3565931722
|
||
2 ^3B2u -198.0282589087
|
||
3 ^3B2u -197.7556010119
|
||
1 ^1B1g -197.9159212429
|
||
2 ^1B1g -197.9120177455
|
||
3 ^1B1g -197.6262066725
|
||
1 ^3B1g -197.9394045915
|
||
2 ^3B1g -197.9148994821
|
||
3 ^3B1g -197.6394009176
|
||
1 ^1B1u -198.1166206144
|
||
2 ^1B1u -198.0731374220
|
||
3 ^1B1u -197.8522648105
|
||
1 ^3B1u -198.1671328097
|
||
2 ^3B1u -198.1360291701
|
||
3 ^3B1u -197.9081994347
|
||
1 ^1B2g -198.2197330991
|
||
2 ^1B2g -198.0448801240
|
||
3 ^1B2g -197.8240368207
|
||
1 ^3B2g -198.2384664297
|
||
2 ^3B2g -198.0544556155
|
||
3 ^3B2g -197.8628752535
|
||
1 ^1B3g -198.2197330991
|
||
2 ^1B3g -198.0448801240
|
||
3 ^1B3g -197.8240368207
|
||
1 ^3B3g -198.2384664297
|
||
2 ^3B3g -198.0544556155
|
||
3 ^3B3g -197.8628752535
|
||
1 ^1Au -198.1166207817
|
||
2 ^1Au -198.1146805394
|
||
3 ^1Au -197.4214491409
|
||
1 ^3Au -198.1360267873
|
||
2 ^3Au -198.1132141842
|
||
3 ^3Au -197.4346711180
|
||
|
||
|
||
Total SCF energy: -198.4102714617
|
||
Total RSTAR energy: -198.9269901923
|
||
Total CCSD energy: -198.9314551793
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 1.0153678 | 27.62956 | 222847.473 | 97.32 |
|
||
| ^1Ag | 2 | 1.1070903 | 30.12546 | 242978.243 | 96.58 |
|
||
| ^1Ag | 3 | 1.2081244 | 32.87474 | 265152.654 | 96.83 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.9466602 | 25.75993 | 207767.886 | 99.36 |
|
||
| ^3Ag | 2 | 0.9886471 | 26.90245 | 216982.947 | 99.19 |
|
||
| ^3Ag | 3 | 1.1490835 | 31.26815 | 252194.670 | 99.02 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.6190024 | 16.84391 | 135855.330 | 97.11 |
|
||
| ^1B3u | 2 | 0.9416415 | 25.62337 | 206666.416 | 96.93 |
|
||
| ^1B3u | 3 | 1.2087034 | 32.89049 | 265279.726 | 95.32 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.5728721 | 15.58864 | 125730.887 | 99.12 |
|
||
| ^3B3u | 2 | 0.8974418 | 24.42063 | 196965.715 | 99.02 |
|
||
| ^3B3u | 3 | 1.1716998 | 31.88357 | 257158.382 | 98.58 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.6190024 | 16.84391 | 135855.330 | 97.11 |
|
||
| ^1B2u | 2 | 0.9416415 | 25.62337 | 206666.416 | 96.93 |
|
||
| ^1B2u | 3 | 1.2087034 | 32.89049 | 265279.726 | 95.32 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.5728721 | 15.58864 | 125730.887 | 99.12 |
|
||
| ^3B2u | 2 | 0.8974418 | 24.42063 | 196965.715 | 99.02 |
|
||
| ^3B2u | 3 | 1.1716998 | 31.88357 | 257158.382 | 98.58 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 1.0124002 | 27.54881 | 222196.164 | 97.24 |
|
||
| ^1B1g | 2 | 1.0153678 | 27.62956 | 222847.482 | 96.87 |
|
||
| ^1B1g | 3 | 1.3024540 | 35.44158 | 285855.613 | 95.10 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.9886469 | 26.90245 | 216982.918 | 99.19 |
|
||
| ^3B1g | 2 | 1.0123935 | 27.54863 | 222194.682 | 99.05 |
|
||
| ^3B1g | 3 | 1.2913626 | 35.13976 | 283421.319 | 98.53 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.8117550 | 22.08898 | 178159.618 | 97.10 |
|
||
| ^1B1u | 2 | 0.8592429 | 23.38119 | 188582.023 | 96.86 |
|
||
| ^1B1u | 3 | 1.0782077 | 29.33952 | 236639.238 | 96.68 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.7602652 | 20.68787 | 166858.924 | 99.25 |
|
||
| ^3B1u | 2 | 0.7924654 | 21.56408 | 173926.042 | 99.14 |
|
||
| ^3B1u | 3 | 1.0188244 | 27.72362 | 223606.104 | 99.11 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.7093742 | 19.30305 | 155689.640 | 96.88 |
|
||
| ^1B2g | 2 | 0.8834424 | 24.03969 | 193893.187 | 96.62 |
|
||
| ^1B2g | 3 | 1.1050478 | 30.06988 | 242529.962 | 95.19 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.6906488 | 18.79351 | 151579.898 | 99.07 |
|
||
| ^3B2g | 2 | 0.8735498 | 23.77050 | 191722.015 | 99.01 |
|
||
| ^3B2g | 3 | 1.0653116 | 28.98860 | 233808.875 | 98.58 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.7093742 | 19.30305 | 155689.640 | 96.88 |
|
||
| ^1B3g | 2 | 0.8834424 | 24.03969 | 193893.187 | 96.62 |
|
||
| ^1B3g | 3 | 1.1050478 | 30.06988 | 242529.962 | 95.19 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.6906488 | 18.79351 | 151579.898 | 99.07 |
|
||
| ^3B3g | 2 | 0.8735498 | 23.77050 | 191722.015 | 99.01 |
|
||
| ^3B3g | 3 | 1.0653116 | 28.98860 | 233808.875 | 98.58 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.8117550 | 22.08898 | 178159.623 | 97.10 |
|
||
| ^1Au | 2 | 0.8137954 | 22.14450 | 178607.435 | 97.24 |
|
||
| ^1Au | 3 | 1.5075053 | 41.02131 | 330859.160 | 95.20 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.7924660 | 21.56410 | 173926.175 | 99.14 |
|
||
| ^3Au | 2 | 0.8150994 | 22.17998 | 178893.639 | 99.06 |
|
||
| ^3Au | 3 | 1.4945402 | 40.66851 | 328013.651 | 98.45 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -197.9160873722
|
||
2 ^1Ag -197.8243648352
|
||
3 ^1Ag -197.7233307828
|
||
1 ^3Ag -197.9847950262
|
||
2 ^3Ag -197.9428081213
|
||
3 ^3Ag -197.7823717018
|
||
1 ^1B3u -198.3124527445
|
||
2 ^1B3u -197.9898136925
|
||
3 ^1B3u -197.7227518004
|
||
1 ^3B3u -198.3585830991
|
||
2 ^3B3u -198.0340133410
|
||
3 ^3B3u -197.7597553688
|
||
1 ^1B2u -198.3124527445
|
||
2 ^1B2u -197.9898136925
|
||
3 ^1B2u -197.7227518004
|
||
1 ^3B2u -198.3585830991
|
||
2 ^3B2u -198.0340133410
|
||
3 ^3B2u -197.7597553688
|
||
1 ^1B1g -197.9190549569
|
||
2 ^1B1g -197.9160873313
|
||
3 ^1B1g -197.6290011601
|
||
1 ^3B1g -197.9428082503
|
||
2 ^3B1g -197.9190617079
|
||
3 ^3B1g -197.6400926217
|
||
1 ^1B1u -198.1197002244
|
||
2 ^1B1u -198.0722122522
|
||
3 ^1B1u -197.8532474688
|
||
1 ^3B1u -198.1711899754
|
||
2 ^3B1u -198.1389898165
|
||
3 ^3B1u -197.9126307950
|
||
1 ^1B2g -198.2220809785
|
||
2 ^1B2g -198.0480128061
|
||
3 ^1B2g -197.8264073553
|
||
1 ^3B2g -198.2408063392
|
||
2 ^3B2g -198.0579053961
|
||
3 ^3B2g -197.8661435514
|
||
1 ^1B3g -198.2220809785
|
||
2 ^1B3g -198.0480128061
|
||
3 ^1B3g -197.8264073553
|
||
1 ^3B3g -198.2408063392
|
||
2 ^3B3g -198.0579053961
|
||
3 ^3B3g -197.8661435514
|
||
1 ^1Au -198.1197001992
|
||
2 ^1Au -198.1176598214
|
||
3 ^1Au -197.4239499103
|
||
1 ^3Au -198.1389892096
|
||
2 ^3Au -198.1163557775
|
||
3 ^3Au -197.4369150044
|
||
|
||
|
||
Total SCF energy: -198.4102714617
|
||
Total RSTAR energy: -198.9314551793
|
||
Total CC3 energy: -198.9422814543
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 1.0166179 | 27.66358 | 223121.829 | 96.73 |
|
||
| ^1Ag | 2 | 1.1072670 | 30.13027 | 243017.007 | 95.37 |
|
||
| ^1Ag | 3 | 1.2080395 | 32.87243 | 265134.023 | 96.05 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.9493800 | 25.83394 | 208364.815 | 99.25 |
|
||
| ^3Ag | 2 | 0.9906853 | 26.95792 | 217430.283 | 99.04 |
|
||
| ^3Ag | 3 | 1.1500929 | 31.29562 | 252416.210 | 98.80 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.6204239 | 16.88259 | 136167.304 | 96.58 |
|
||
| ^1B3u | 2 | 0.9407876 | 25.60013 | 206479.000 | 96.25 |
|
||
| ^1B3u | 3 | 1.2082203 | 32.87735 | 265173.701 | 93.72 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.5745255 | 15.63364 | 126093.778 | 98.96 |
|
||
| ^3B3u | 2 | 0.8968877 | 24.40556 | 196844.099 | 98.79 |
|
||
| ^3B3u | 3 | 1.1713927 | 31.87522 | 257090.980 | 98.01 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.6204239 | 16.88259 | 136167.304 | 96.58 |
|
||
| ^1B2u | 2 | 0.9407876 | 25.60013 | 206479.000 | 96.25 |
|
||
| ^1B2u | 3 | 1.2082203 | 32.87735 | 265173.701 | 93.72 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.5745255 | 15.63364 | 126093.778 | 98.96 |
|
||
| ^3B2u | 2 | 0.8968877 | 24.40556 | 196844.099 | 98.79 |
|
||
| ^3B2u | 3 | 1.1713927 | 31.87522 | 257090.980 | 98.01 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 1.0141756 | 27.59712 | 222585.804 | 96.73 |
|
||
| ^1B1g | 2 | 1.0166165 | 27.66354 | 223121.535 | 96.16 |
|
||
| ^1B1g | 3 | 1.2882427 | 35.05487 | 282736.595 | 4.53 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.9906881 | 26.95799 | 217430.899 | 99.04 |
|
||
| ^3B1g | 2 | 1.0139944 | 27.59219 | 222546.046 | 98.81 |
|
||
| ^3B1g | 3 | 1.2422287 | 33.80276 | 272637.690 | 2.10 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.8133661 | 22.13282 | 178513.224 | 96.56 |
|
||
| ^1B1u | 2 | 0.8609085 | 23.42651 | 188947.563 | 96.21 |
|
||
| ^1B1u | 3 | 1.0790064 | 29.36126 | 236814.526 | 95.92 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.7628104 | 20.75713 | 167417.524 | 99.11 |
|
||
| ^3B1u | 2 | 0.7944432 | 21.61790 | 174360.119 | 98.97 |
|
||
| ^3B1u | 3 | 1.0201463 | 27.75959 | 223896.233 | 98.92 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.7106358 | 19.33738 | 155966.521 | 96.26 |
|
||
| ^1B2g | 2 | 0.8848937 | 24.07918 | 194211.715 | 95.85 |
|
||
| ^1B2g | 3 | 1.1041021 | 30.04415 | 242322.393 | 93.32 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.6924746 | 18.84319 | 151980.599 | 98.88 |
|
||
| ^3B2g | 2 | 0.8757274 | 23.82976 | 192199.950 | 98.78 |
|
||
| ^3B2g | 3 | 1.0645303 | 28.96734 | 233637.400 | 98.04 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.7106358 | 19.33738 | 155966.521 | 96.26 |
|
||
| ^1B3g | 2 | 0.8848937 | 24.07918 | 194211.715 | 95.85 |
|
||
| ^1B3g | 3 | 1.1041021 | 30.04415 | 242322.393 | 93.32 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.6924746 | 18.84319 | 151980.599 | 98.88 |
|
||
| ^3B3g | 2 | 0.8757274 | 23.82976 | 192199.950 | 98.78 |
|
||
| ^3B3g | 3 | 1.0645303 | 28.96734 | 233637.400 | 98.04 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.8133663 | 22.13282 | 178513.260 | 96.56 |
|
||
| ^1Au | 2 | 0.8154927 | 22.19069 | 178979.965 | 96.72 |
|
||
| ^1Au | 3 | 1.3762091 | 37.44855 | 302042.972 | 0.06 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.7944455 | 21.61796 | 174360.636 | 98.97 |
|
||
| ^3Au | 2 | 0.8169006 | 22.22900 | 179288.960 | 98.86 |
|
||
| ^3Au | 3 | 1.3166937 | 35.82906 | 288980.852 | 0.05 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -197.9256635884
|
||
2 ^1Ag -197.8350144862
|
||
3 ^1Ag -197.7342419473
|
||
1 ^3Ag -197.9929014957
|
||
2 ^3Ag -197.9515961837
|
||
3 ^3Ag -197.7921885700
|
||
1 ^1B3u -198.3218575632
|
||
2 ^1B3u -198.0014938974
|
||
3 ^1B3u -197.7340611601
|
||
1 ^3B3u -198.3677559210
|
||
2 ^3B3u -198.0453937383
|
||
3 ^3B3u -197.7708887493
|
||
1 ^1B2u -198.3218575632
|
||
2 ^1B2u -198.0014938974
|
||
3 ^1B2u -197.7340611601
|
||
1 ^3B2u -198.3677559210
|
||
2 ^3B2u -198.0453937383
|
||
3 ^3B2u -197.7708887493
|
||
1 ^1B1g -197.9281058993
|
||
2 ^1B1g -197.9256649300
|
||
3 ^1B1g -197.6540387276
|
||
1 ^3B1g -197.9515933769
|
||
2 ^3B1g -197.9282870509
|
||
3 ^3B1g -197.7000527260
|
||
1 ^1B1u -198.1289153515
|
||
2 ^1B1u -198.0813730020
|
||
3 ^1B1u -197.8632750705
|
||
1 ^3B1u -198.1794710812
|
||
2 ^3B1u -198.1478382890
|
||
3 ^3B1u -197.9221351451
|
||
1 ^1B2g -198.2316456905
|
||
2 ^1B2g -198.0573877642
|
||
3 ^1B2g -197.8381793842
|
||
1 ^3B2g -198.2498068873
|
||
2 ^3B2g -198.0665540385
|
||
3 ^3B2g -197.8777511227
|
||
1 ^1B3g -198.2316456905
|
||
2 ^1B3g -198.0573877642
|
||
3 ^1B3g -197.8381793842
|
||
1 ^3B3g -198.2498068873
|
||
2 ^3B3g -198.0665540385
|
||
3 ^3B3g -197.8777511227
|
||
1 ^1Au -198.1289151881
|
||
2 ^1Au -198.1267887247
|
||
3 ^1Au -197.5660724007
|
||
1 ^3Au -198.1478359353
|
||
2 ^3Au -198.1253808375
|
||
3 ^3Au -197.6255877979
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 21654.435 4385.807
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 11:21:04 2019
|
||
Host name : nazare090.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 6 hours 0 minutes 55 seconds
|
||
Total wall time used in DALTON: 1 hour 13 minutes 6 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 11:21:04 2019
|
||
Host name : nazare090.cluster
|