9219 lines
398 KiB
Plaintext
9219 lines
398 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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Dalton is an experimental code for the evaluation of molecular
|
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properties using (MC)SCF, DFT, CI, and CC wave functions.
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The authors accept no responsibility for the performance of
|
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the code or for the correctness of the results.
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The code (in whole or part) is provided under a licence and
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is not to be reproduced for further distribution without
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the written permission of the authors or their representatives.
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See the home page "http://daltonprogram.org" for further information.
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If results obtained with this code are published,
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the appropriate citations would be both of:
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K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
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L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
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P. Dahle, E. K. Dalskov, U. Ekstroem,
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T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
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L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
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C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
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H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
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M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
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P. Joergensen, J. Kauczor, S. Kirpekar,
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T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
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J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
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O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
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C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
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J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
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T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
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T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
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A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
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B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
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K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
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E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
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O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
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and H. Agren,
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"The Dalton quantum chemistry program system",
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WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
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and
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Dalton, a Molecular Electronic Structure Program,
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Release Dalton2017.alpha (2017), see http://daltonprogram.org
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----------------------------------------------------------------------------
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Authors in alphabetical order (major contribution(s) in parenthesis):
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Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
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Celestino Angeli, University of Ferrara, Italy (NEVPT2)
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Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
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Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
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Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
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Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
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Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
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Ove Christiansen, Aarhus University, Denmark (CC module)
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Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
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Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
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Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
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Paal Dahle, University of Oslo, Norway (Parallelization)
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Erik K. Dalskov, UNI-C, Denmark (SOPPA)
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Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
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Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
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Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
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Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
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Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
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Heike Fliegl, University of Oslo, Norway (CCSD(R12))
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Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
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Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
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Christof Haettig, Ruhr-University Bochum, Germany (CC module)
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Kasper Hald, Aarhus University, Denmark (CC module)
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Asger Halkier, Aarhus University, Denmark (CC module)
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Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
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Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
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Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
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Alf Christian Hennum, University of Oslo, Norway (Parity violation)
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Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
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Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
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Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
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Maria Francesca Iozzi, University of Oslo, Norway (RPA)
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Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
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Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
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Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
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Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
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Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
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Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
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Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
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Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
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Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
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Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
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Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
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Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
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Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
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Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
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Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
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Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
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Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
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Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
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Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
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Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
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Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Anders Osted, Copenhagen University, Denmark (QM/MM)
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Martin J. Packer, University of Sheffield, UK (SOPPA)
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Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
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Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
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Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
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Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
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Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
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||
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
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Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
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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) : Sat Jan 25 09:22:54 2020
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Host name : nazare021.cluster
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* Work memory size : 1280000000 = 9.537 gigabytes.
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* Directories for basis set searches:
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1) /home/CEISAM/jacquemin-d/TITOU/N2/QZ
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2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
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Compilation information
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-----------------------
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Who compiled | blondel-a
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Host | jaws.cluster
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System | Linux-3.10.0-862.9.1.el7.x86_64
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||
CMake generator | Unix Makefiles
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||
Processor | x86_64
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||
64-bit integers | ON
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||
MPI | OFF
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||
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/ifort
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||
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
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||
| 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
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||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/icpc
|
||
C++ compiler version | icpc (ICC) 18.0.3 20180410
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||
Static linking | ON
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||
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
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||
Git branch | master
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Configuration time | 2018-07-26 15:11:23.544354
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Content of the .dal input file
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----------------------------------
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**DALTON INPUT
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.RUN WAVE FUNCTIONS
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**INTEGRALS
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.DIPLEN
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.DEROVL
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.DERHAM
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**WAVE FUNCTIONS
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||
.CC
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*CC INP
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.CC2
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.CCSD
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||
.CC3
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*CCEXCI
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.NCCEXCI
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3 3 3 3 3 3 3 3
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3 3 3 3 3 3 3 3
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**END OF DALTON INPUT
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Content of the .mol file
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----------------------------
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BASIS
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cc-pVQZ
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N2/Scan
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Dalton Run w/o symmetry
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AtomTypes=1 Charge=0 Cartesian
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Charge=7.0 Atoms=2
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N 0.0000000 0.0000000000 0.000
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N 0.00000000 0.0000000000 2.600
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|
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*******************************************************************
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*********** Output from DALTON general input processing ***********
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*******************************************************************
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|
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--------------------------------------------------------------------------------
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Overall default print level: 0
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Print level for DALTON.STAT: 1
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|
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HERMIT 1- and 2-electron integral sections will be executed
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||
"Old" integral transformation used (limited to max 255 basis functions)
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Wave function sections will be executed (SIRIUS module)
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--------------------------------------------------------------------------------
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****************************************************************************
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*************** Output of molecule and basis set information ***************
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****************************************************************************
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The two title cards from your ".mol" input:
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------------------------------------------------------------------------
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1: N2/Scan
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2: Dalton Run w/o symmetry
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------------------------------------------------------------------------
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Atomic type no. 1
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--------------------
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Nuclear charge: 7.00000
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Number of symmetry independent centers: 2
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Number of basis sets to read; 2
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Basis set file used for this atomic type with Z = 7 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
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SYMADD: Requested addition of symmetry
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--------------------------------------
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Symmetry test threshold: 5.00E-06
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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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Symmetry class found: D(oo,h)
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Symmetry Independent Centres
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----------------------------
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7 : 0.00000000 0.00000000 1.30000000 Isotope 1
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|
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The following elements were found: X Y Z
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|
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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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|
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@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
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* The point group was generated by:
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Reflection in the yz-plane
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Reflection in the xz-plane
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Reflection in the xy-plane
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||
|
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* Group multiplication table
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||
|
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| E C2z C2y C2x i Oxy Oxz Oyz
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-----+----------------------------------------
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E | E C2z C2y C2x i Oxy Oxz Oyz
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C2z | C2z E C2x C2y Oxy i Oyz Oxz
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C2y | C2y C2x E C2z Oxz Oyz i Oxy
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C2x | C2x C2y C2z E Oyz Oxz Oxy i
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i | i Oxy Oxz Oyz E C2z C2y C2x
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Oxy | Oxy i Oyz Oxz C2z E C2x C2y
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||
Oxz | Oxz Oyz i Oxy C2y C2x E C2z
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Oyz | Oyz Oxz Oxy i C2x C2y C2z E
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||
|
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* Character table
|
||
|
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| E C2z C2y C2x i Oxy Oxz Oyz
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-----+----------------------------------------
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Ag | 1 1 1 1 1 1 1 1
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B3u | 1 -1 -1 1 -1 1 1 -1
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||
B2u | 1 -1 1 -1 -1 1 -1 1
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||
B1g | 1 1 -1 -1 1 1 -1 -1
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||
B1u | 1 1 -1 -1 -1 -1 1 1
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||
B2g | 1 -1 1 -1 1 -1 1 -1
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||
B3g | 1 -1 -1 1 1 -1 -1 1
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||
Au | 1 1 1 1 -1 -1 -1 -1
|
||
|
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* Direct product table
|
||
|
||
| Ag B3u B2u B1g B1u B2g B3g Au
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||
-----+----------------------------------------
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Ag | Ag B3u B2u B1g B1u B2g B3g Au
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||
B3u | B3u Ag B1g B2u B2g B1u Au B3g
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||
B2u | B2u B1g Ag B3u B3g Au B1u B2g
|
||
B1g | B1g B2u B3u Ag Au B3g B2g B1u
|
||
B1u | B1u B2g B3g Au Ag B3u B2u B1g
|
||
B2g | B2g B1u Au B3g B3u Ag B1g B2u
|
||
B3g | B3g Au B1u B2g B2u B1g Ag B3u
|
||
Au | Au B3g B2g B1u B1g B2u B3u Ag
|
||
|
||
|
||
Isotopic Masses
|
||
---------------
|
||
|
||
N _1 14.003074
|
||
N _2 14.003074
|
||
|
||
Total mass: 28.006148 amu
|
||
Natural abundance: 99.261 %
|
||
|
||
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
||
|
||
|
||
Atoms and basis sets
|
||
--------------------
|
||
|
||
Number of atom types : 1
|
||
Total number of atoms: 2
|
||
|
||
Basis set used is "cc-pVQZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
N 2 7.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
|
||
----------------------------------------------------------------------
|
||
total: 2 14.0000 166 140
|
||
----------------------------------------------------------------------
|
||
Cartesian basis used.
|
||
(Note that d, f, ... atomic GTOs are not all normalized.)
|
||
|
||
Threshold for neglecting AO integrals: 1.00D-12
|
||
|
||
|
||
Cartesian Coordinates (a.u.)
|
||
----------------------------
|
||
|
||
Total number of coordinates: 6
|
||
N / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.3000000000
|
||
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.3000000000
|
||
|
||
|
||
Symmetry Coordinates
|
||
--------------------
|
||
|
||
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 N z [ 3 - 6 ]/2
|
||
|
||
Symmetry B3u ( 2)
|
||
|
||
2 N x [ 1 + 4 ]/2
|
||
|
||
Symmetry B2u ( 3)
|
||
|
||
3 N y [ 2 + 5 ]/2
|
||
|
||
Symmetry B1u ( 5)
|
||
|
||
4 N z [ 3 + 6 ]/2
|
||
|
||
Symmetry B2g ( 6)
|
||
|
||
5 N x [ 1 - 4 ]/2
|
||
|
||
Symmetry B3g ( 7)
|
||
|
||
6 N y [ 2 - 5 ]/2
|
||
|
||
|
||
Interatomic separations (in Angstrom):
|
||
--------------------------------------
|
||
|
||
N _1 N _2
|
||
------ ------
|
||
N _1: 0.000000
|
||
N _2: 1.375861 0.000000
|
||
|
||
|
||
Max interatomic separation is 1.3759 Angstrom ( 2.6000 Bohr)
|
||
between atoms 2 and 1, "N _2" and "N _1".
|
||
|
||
Min YX interatomic separation is 1.3759 Angstrom ( 2.6000 Bohr)
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: N _2 N _1 1.375861
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 13.253859 0.000000 1.000000 0.000000
|
||
IC 13.253859 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 38130.71 MHz ( 1.271903 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 18.846153846154 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 30 16 16 8 30 16 16 8
|
||
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 N s 1 + 2
|
||
2 N s 3 + 4
|
||
3 N s 5 + 6
|
||
4 N s 7 + 8
|
||
5 N s 9 + 10
|
||
6 N pz 15 - 16
|
||
7 N pz 21 - 22
|
||
8 N pz 27 - 28
|
||
9 N pz 33 - 34
|
||
10 N dxx 35 + 36
|
||
11 N dyy 41 + 42
|
||
12 N dzz 45 + 46
|
||
13 N dxx 47 + 48
|
||
14 N dyy 53 + 54
|
||
15 N dzz 57 + 58
|
||
16 N dxx 59 + 60
|
||
17 N dyy 65 + 66
|
||
18 N dzz 69 + 70
|
||
19 N fxxz 75 - 76
|
||
20 N fyyz 85 - 86
|
||
21 N fzzz 89 - 90
|
||
22 N fxxz 95 - 96
|
||
23 N fyyz 105 - 106
|
||
24 N fzzz 109 - 110
|
||
25 N g500 111 + 112
|
||
26 N g500 117 + 118
|
||
27 N g500 121 + 122
|
||
28 N g500 131 + 132
|
||
29 N g500 135 + 136
|
||
30 N g500 139 + 140
|
||
|
||
|
||
Symmetry B3u( 2)
|
||
|
||
31 N px 11 + 12
|
||
32 N px 17 + 18
|
||
33 N px 23 + 24
|
||
34 N px 29 + 30
|
||
35 N dxz 39 - 40
|
||
36 N dxz 51 - 52
|
||
37 N dxz 63 - 64
|
||
38 N fxxx 71 + 72
|
||
39 N fxyy 77 + 78
|
||
40 N fxzz 81 + 82
|
||
41 N fxxx 91 + 92
|
||
42 N fxyy 97 + 98
|
||
43 N fxzz 101 + 102
|
||
44 N g500 115 - 116
|
||
45 N g500 125 - 126
|
||
46 N g500 129 - 130
|
||
|
||
|
||
Symmetry B2u( 3)
|
||
|
||
47 N py 13 + 14
|
||
48 N py 19 + 20
|
||
49 N py 25 + 26
|
||
50 N py 31 + 32
|
||
51 N dyz 43 - 44
|
||
52 N dyz 55 - 56
|
||
53 N dyz 67 - 68
|
||
54 N fxxy 73 + 74
|
||
55 N fyyy 83 + 84
|
||
56 N fyzz 87 + 88
|
||
57 N fxxy 93 + 94
|
||
58 N fyyy 103 + 104
|
||
59 N fyzz 107 + 108
|
||
60 N g500 119 - 120
|
||
61 N g500 133 - 134
|
||
62 N g500 137 - 138
|
||
|
||
|
||
Symmetry B1g( 4)
|
||
|
||
63 N dxy 37 + 38
|
||
64 N dxy 49 + 50
|
||
65 N dxy 61 + 62
|
||
66 N fxyz 79 - 80
|
||
67 N fxyz 99 - 100
|
||
68 N g500 113 + 114
|
||
69 N g500 123 + 124
|
||
70 N g500 127 + 128
|
||
|
||
|
||
Symmetry B1u( 5)
|
||
|
||
71 N s 1 - 2
|
||
72 N s 3 - 4
|
||
73 N s 5 - 6
|
||
74 N s 7 - 8
|
||
75 N s 9 - 10
|
||
76 N pz 15 + 16
|
||
77 N pz 21 + 22
|
||
78 N pz 27 + 28
|
||
79 N pz 33 + 34
|
||
80 N dxx 35 - 36
|
||
81 N dyy 41 - 42
|
||
82 N dzz 45 - 46
|
||
83 N dxx 47 - 48
|
||
84 N dyy 53 - 54
|
||
85 N dzz 57 - 58
|
||
86 N dxx 59 - 60
|
||
87 N dyy 65 - 66
|
||
88 N dzz 69 - 70
|
||
89 N fxxz 75 + 76
|
||
90 N fyyz 85 + 86
|
||
91 N fzzz 89 + 90
|
||
92 N fxxz 95 + 96
|
||
93 N fyyz 105 + 106
|
||
94 N fzzz 109 + 110
|
||
95 N g500 111 - 112
|
||
96 N g500 117 - 118
|
||
97 N g500 121 - 122
|
||
98 N g500 131 - 132
|
||
99 N g500 135 - 136
|
||
100 N g500 139 - 140
|
||
|
||
|
||
Symmetry B2g( 6)
|
||
|
||
101 N px 11 - 12
|
||
102 N px 17 - 18
|
||
103 N px 23 - 24
|
||
104 N px 29 - 30
|
||
105 N dxz 39 + 40
|
||
106 N dxz 51 + 52
|
||
107 N dxz 63 + 64
|
||
108 N fxxx 71 - 72
|
||
109 N fxyy 77 - 78
|
||
110 N fxzz 81 - 82
|
||
111 N fxxx 91 - 92
|
||
112 N fxyy 97 - 98
|
||
113 N fxzz 101 - 102
|
||
114 N g500 115 + 116
|
||
115 N g500 125 + 126
|
||
116 N g500 129 + 130
|
||
|
||
|
||
Symmetry B3g( 7)
|
||
|
||
117 N py 13 - 14
|
||
118 N py 19 - 20
|
||
119 N py 25 - 26
|
||
120 N py 31 - 32
|
||
121 N dyz 43 + 44
|
||
122 N dyz 55 + 56
|
||
123 N dyz 67 + 68
|
||
124 N fxxy 73 - 74
|
||
125 N fyyy 83 - 84
|
||
126 N fyzz 87 - 88
|
||
127 N fxxy 93 - 94
|
||
128 N fyyy 103 - 104
|
||
129 N fyzz 107 - 108
|
||
130 N g500 119 + 120
|
||
131 N g500 133 + 134
|
||
132 N g500 137 + 138
|
||
|
||
|
||
Symmetry Au ( 8)
|
||
|
||
133 N dxy 37 - 38
|
||
134 N dxy 49 - 50
|
||
135 N dxy 61 - 62
|
||
136 N fxyz 79 + 80
|
||
137 N fxyz 99 + 100
|
||
138 N g500 113 - 114
|
||
139 N g500 123 - 124
|
||
140 N g500 127 - 128
|
||
|
||
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
|
||
|
||
Symmetries of magnetic field: B3g(7) B2g(6) B1g(4)
|
||
|
||
|
||
.---------------------------------------.
|
||
| Starting in Integral Section (HERMIT) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
***************************************************************************************
|
||
****************** Output from **INTEGRALS input processing (HERMIT) ******************
|
||
***************************************************************************************
|
||
|
||
|
||
|
||
*************************************************************************
|
||
****************** Output from HERMIT input processing ******************
|
||
*************************************************************************
|
||
|
||
|
||
Default print level: 1
|
||
|
||
* Nuclear model: Point charge
|
||
|
||
Calculation of one- and two-electron Hamiltonian integrals.
|
||
|
||
The following one-electron property integrals are calculated as requested:
|
||
- overlap integrals
|
||
- dipole length integrals
|
||
- Geometrical derivatives of overlap integrals
|
||
- Geometrical derivatives of one-electron Hamiltonian integrals
|
||
|
||
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
|
||
|
||
************************************************************************
|
||
************************** Output from HERINT **************************
|
||
************************************************************************
|
||
|
||
|
||
|
||
Nuclear contribution to dipole moments
|
||
--------------------------------------
|
||
|
||
All dipole components are zero by symmetry
|
||
|
||
|
||
|
||
Threshold for neglecting two-electron integrals: 1.00D-12
|
||
HERMIT - Number of two-electron integrals written: 6230657 ( 12.8% )
|
||
HERMIT - Megabytes written: 71.348
|
||
|
||
Time used in TWOINT is 2.40 seconds
|
||
Total CPU time used in HERMIT: 2.59 seconds
|
||
Total wall time used in HERMIT: 0.66 seconds
|
||
|
||
|
||
.----------------------------------.
|
||
| End of Integral Section (HERMIT) |
|
||
`----------------------------------'
|
||
|
||
|
||
|
||
.--------------------------------------------.
|
||
| Starting in Wave Function Section (SIRIUS) |
|
||
`--------------------------------------------'
|
||
|
||
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
|
||
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
|
||
|
||
*** Output from Huckel module :
|
||
|
||
Using EWMO model: F
|
||
Using EHT model: T
|
||
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
|
||
|
||
Huckel EHT eigenvalues for symmetry : 1
|
||
-15.676106 -1.258018 -0.521574
|
||
|
||
Huckel EHT eigenvalues for symmetry : 2
|
||
-0.603900
|
||
|
||
Huckel EHT eigenvalues for symmetry : 3
|
||
-0.603900
|
||
|
||
Huckel EHT eigenvalues for symmetry : 5
|
||
-15.676958 -0.844796 -0.300148
|
||
|
||
Huckel EHT eigenvalues for symmetry : 6
|
||
-0.413500
|
||
|
||
Huckel EHT eigenvalues for symmetry : 7
|
||
-0.413500
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Sat Jan 25 09:22:54 2020
|
||
Host name : nazare021.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 14
|
||
@ Number of electrons in active shells 0
|
||
@ Total charge of the molecule 0
|
||
|
||
@ Spin multiplicity and 2 M_S 1 0
|
||
@ Total number of symmetries 8 (point group: D2h)
|
||
@ Reference state symmetry 1 (irrep name : Ag )
|
||
|
||
Orbital specifications
|
||
======================
|
||
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
|
||
@ | Ag B3u B2u B1g B1u B2g B3g Au
|
||
--- | --- --- --- --- --- --- --- ---
|
||
@ Total number of orbitals 140 | 30 16 16 8 30 16 16 8
|
||
@ Number of basis functions 140 | 30 16 16 8 30 16 16 8
|
||
|
||
** Automatic occupation of RHF orbitals **
|
||
|
||
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
||
-- Initial occupation of symmetries is :
|
||
@ Occupied SCF orbitals 7 | 3 1 1 0 2 0 0 0
|
||
|
||
Maximum number of Fock iterations 0
|
||
Maximum number of DIIS iterations 60
|
||
Maximum number of QC-SCF iterations 60
|
||
Threshold for SCF convergence 1.00D-06
|
||
|
||
|
||
Changes of defaults for CC:
|
||
---------------------------
|
||
|
||
|
||
-Iterative triple excitations included
|
||
-Excitation energies calculated
|
||
|
||
|
||
|
||
***********************************************
|
||
***** DIIS acceleration of SCF iterations *****
|
||
***********************************************
|
||
|
||
C1-DIIS algorithm; max error vectors = 8
|
||
|
||
Automatic occupation of symmetries with 14 electrons.
|
||
|
||
Iter Total energy Error norm Delta(E) SCF occupation
|
||
-----------------------------------------------------------------------------
|
||
|
||
Calculating AOSUPINT
|
||
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
||
Threshold for discarding integrals : 1.00D-12 )
|
||
CPU time used in FORMSUP is 0.22 seconds
|
||
WALL time used in FORMSUP is 0.22 seconds
|
||
@ 1 -108.630109983 2.15D+00 -1.09D+02 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.013400
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -108.806463347 3.79D-01 -1.76D-01 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.008828
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -108.813165410 8.31D-02 -6.70D-03 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.011133
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -108.813783444 1.78D-02 -6.18D-04 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.010501
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -108.813815990 3.54D-03 -3.25D-05 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.010647
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -108.813817471 4.67D-04 -1.48D-06 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.010617
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -108.813817492 4.10D-05 -2.14D-08 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.010619
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -108.813817492 6.65D-06 -1.73D-10 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.010619
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -108.813817492 8.58D-07 -5.40D-12 3 1 1 0 2 0 0 0
|
||
|
||
@ *** DIIS converged in 9 iterations !
|
||
@ Converged SCF energy, gradient: -108.813817492189 8.58D-07
|
||
- total time used in SIRFCK : 0.00 seconds
|
||
|
||
|
||
*** SCF orbital energy analysis ***
|
||
|
||
Only the 20 lowest virtual orbital energies printed in each symmetry.
|
||
|
||
Number of electrons : 14
|
||
Orbital occupations : 3 1 1 0 2 0 0 0
|
||
|
||
Sym Hartree-Fock orbital energies
|
||
|
||
1 Ag -15.76395073 -1.29351925 -0.60111808 0.27032379 0.40448572
|
||
0.77067783 1.12241915 1.25948545 1.62784985 2.46025560
|
||
2.88522450 2.93407384 2.98712341 3.25456898 4.16769461
|
||
6.52861672 6.66124724 7.07156767 7.10696218 8.78773679
|
||
8.81578131 8.88546283 9.29206765
|
||
|
||
2 B3u -0.51956150 0.37184974 0.94369274 1.36331990 2.50684845
|
||
2.52797968 3.14482095 3.39274197 6.81227556 6.92948207
|
||
8.63886975 8.71067571 9.13194438 9.53512393 10.90817637
|
||
25.88427574
|
||
|
||
3 B2u -0.51956150 0.37184974 0.94369274 1.36331990 2.50684845
|
||
2.52797968 3.14482095 3.39274197 6.81227556 6.92948207
|
||
8.63886975 8.71067571 9.13194438 9.53512393 10.90817637
|
||
25.88427574
|
||
|
||
4 B1g 0.77067783 2.46025560 2.93407384 6.66124724 7.07156767
|
||
8.78773679 8.88546283 10.51497653
|
||
|
||
5 B1u -15.76286722 -0.86140520 0.26624123 0.48400488 0.60670954
|
||
1.07163668 1.22121045 1.43954426 2.79166499 2.93779119
|
||
3.07169726 3.13799661 3.36564444 4.80531695 5.19146234
|
||
6.85382492 7.17899552 7.67710917 8.30362626 8.95452672
|
||
9.12008555 9.43007631
|
||
|
||
6 B2g 0.04014211 0.47589592 1.34804362 1.59746309 2.82255321
|
||
3.11794892 3.34129016 4.29684386 7.53003263 8.38890735
|
||
8.64410089 8.83799906 9.28729418 10.78353141 14.78243133
|
||
26.13380662
|
||
|
||
7 B3g 0.04014211 0.47589592 1.34804362 1.59746309 2.82255321
|
||
3.11794892 3.34129016 4.29684386 7.53003263 8.38890735
|
||
8.64410089 8.83799906 9.28729418 10.78353141 14.78243133
|
||
26.13380662
|
||
|
||
8 Au 1.07163668 3.07169726 3.36564444 7.17899552 8.30362626
|
||
9.12008555 9.43007631 11.24383447
|
||
|
||
E(LUMO) : 0.04014211 au (symmetry 7)
|
||
- E(HOMO) : -0.51956150 au (symmetry 2)
|
||
------------------------------------------
|
||
gap : 0.55970361 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.582 0.313
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -108.813817492189
|
||
@ Nuclear repulsion: 18.846153846154
|
||
@ Electronic energy: -127.659971338343
|
||
|
||
@ Final gradient norm: 0.000000857955
|
||
|
||
|
||
Date and time (Linux) : Sat Jan 25 09:22:55 2020
|
||
Host name : nazare021.cluster
|
||
|
||
|
||
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
||
|
||
File label for MO orbitals: 25Jan20 FOCKDIIS
|
||
|
||
(Only coefficients > 0.0100 are printed.)
|
||
|
||
Molecular orbitals for symmetry species 1 (Ag )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :s 0.7088 -0.0078 0.0034 0.0905 0.0095 0.0000 0.2140
|
||
2 N :s 0.0060 0.6352 0.2304 0.0903 0.0261 0.0000 1.2644
|
||
3 N :s 0.0012 0.0075 -0.0174 -0.7874 -0.1465 0.0000 -1.9217
|
||
4 N :s -0.0056 -0.0322 0.0267 -0.2283 -0.1043 -0.0000 1.4771
|
||
5 N :s -0.0029 -0.0844 0.1601 3.2077 0.2964 -0.0000 3.7293
|
||
6 N :pz -0.0096 -0.2103 0.6786 -0.1252 0.1987 0.0000 0.0089
|
||
7 N :pz 0.0054 0.0009 -0.0092 0.1185 -0.7976 0.0000 -0.4087
|
||
8 N :pz 0.0053 0.0304 -0.0280 -0.5553 3.5210 -0.0000 1.7682
|
||
9 N :pz 0.0023 0.0378 -0.0474 0.1487 -1.6587 0.0000 -0.7205
|
||
10 N :dxx -0.0006 0.0008 0.0012 -0.0305 -0.0046 0.0792 -0.0798
|
||
11 N :dyy -0.0006 0.0008 0.0012 -0.0305 -0.0046 -0.0792 -0.0798
|
||
12 N :dzz -0.0009 0.0036 -0.0021 -0.0293 -0.0025 -0.0000 -0.0357
|
||
13 N :dxx 0.0013 -0.0059 0.0011 -0.0491 0.0098 -0.3532 -0.0838
|
||
14 N :dyy 0.0013 -0.0059 0.0011 -0.0491 0.0098 0.3532 -0.0838
|
||
15 N :dzz 0.0029 0.0067 -0.0148 -0.0711 -0.0694 0.0000 -0.2757
|
||
16 N :dxx 0.0004 -0.0007 -0.0087 -0.5847 -0.1394 0.3469 -1.3434
|
||
17 N :dyy 0.0004 -0.0007 -0.0087 -0.5847 -0.1394 -0.3469 -1.3434
|
||
18 N :dzz 0.0004 0.0106 -0.0210 -0.5946 -0.0709 -0.0000 -0.9360
|
||
19 N :fxxz -0.0003 -0.0001 0.0001 0.0041 -0.0222 -0.0012 -0.0087
|
||
20 N :fyyz -0.0003 -0.0001 0.0001 0.0041 -0.0222 0.0012 -0.0087
|
||
21 N :fzzz -0.0002 -0.0011 0.0009 0.0038 -0.0181 0.0000 -0.0068
|
||
22 N :fxxz -0.0001 0.0001 -0.0015 0.0525 -0.3772 -0.0005 -0.1883
|
||
23 N :fyyz -0.0001 0.0001 -0.0015 0.0525 -0.3772 0.0005 -0.1883
|
||
24 N :fzzz -0.0003 -0.0033 0.0014 0.0608 -0.3831 0.0000 -0.1968
|
||
25 N :g500 -0.0001 0.0004 -0.0001 -0.0092 -0.0020 0.0335 -0.0254
|
||
26 N :g500 -0.0003 0.0009 -0.0001 -0.0183 -0.0040 0.0000 -0.0508
|
||
27 N :g500 -0.0005 0.0006 0.0003 -0.0175 -0.0051 0.0333 -0.0410
|
||
28 N :g500 -0.0001 0.0004 -0.0001 -0.0092 -0.0020 -0.0335 -0.0254
|
||
29 N :g500 -0.0005 0.0006 0.0003 -0.0175 -0.0051 -0.0333 -0.0410
|
||
|
||
Orbital 8 9 10 11 12 13
|
||
1 N :s -0.0994 -0.0529 0.0000 0.2182 0.0000 -0.3541
|
||
2 N :s -0.6281 -0.2825 0.0000 0.6762 0.0000 -0.7197
|
||
3 N :s 0.7557 0.6128 -0.0000 -2.7935 0.0000 4.4706
|
||
4 N :s -1.4633 -2.1906 0.0000 3.7799 -0.0000 -7.5336
|
||
5 N :s -0.7428 0.2413 0.0000 2.1642 0.0000 -2.1954
|
||
6 N :pz -0.4446 0.4721 -0.0000 -0.2890 -0.0000 -0.0523
|
||
7 N :pz -1.4440 2.2732 -0.0000 -0.5034 -0.0000 -0.2332
|
||
8 N :pz 6.4329 -8.6756 0.0000 2.6948 0.0000 1.4274
|
||
9 N :pz -1.3219 0.2861 -0.0000 -0.5989 -0.0000 -0.3321
|
||
10 N :dxx 0.0040 -0.0172 -0.0593 -0.1244 -0.1809 0.1214
|
||
11 N :dyy 0.0040 -0.0172 0.0593 -0.1244 0.1809 0.1214
|
||
12 N :dzz 0.0738 0.0845 0.0000 -0.0076 0.0000 0.1811
|
||
13 N :dxx 0.1547 0.2077 0.3768 0.1925 1.2530 0.5408
|
||
14 N :dyy 0.1547 0.2077 -0.3768 0.1925 -1.2530 0.5408
|
||
15 N :dzz -0.1649 -0.2380 -0.0000 -1.0565 -0.0000 -0.0659
|
||
16 N :dxx 0.1306 -0.1061 -0.1325 -1.1041 -0.2637 0.9951
|
||
17 N :dyy 0.1306 -0.1061 0.1325 -1.1041 0.2637 0.9951
|
||
18 N :dzz 0.9098 0.8626 -0.0000 -0.3995 0.0000 1.5171
|
||
19 N :fxxz -0.0399 0.0508 0.0299 -0.0180 -0.0101 -0.0168
|
||
20 N :fyyz -0.0399 0.0508 -0.0299 -0.0180 0.0101 -0.0168
|
||
21 N :fzzz -0.0297 0.0529 -0.0000 0.0019 -0.0000 -0.0065
|
||
22 N :fxxz -0.6657 1.0321 -0.3101 -0.3198 0.0915 -0.1429
|
||
23 N :fyyz -0.6657 1.0321 0.3101 -0.3198 -0.0915 -0.1429
|
||
24 N :fzzz -0.7117 1.0388 -0.0000 -0.3082 -0.0000 -0.2235
|
||
25 N :g500 0.0005 -0.0075 -0.0277 -0.0467 -0.0874 0.0359
|
||
26 N :g500 0.0011 -0.0151 -0.0000 -0.0934 -0.0000 0.0719
|
||
27 N :g500 0.0159 0.0253 -0.0293 -0.0552 -0.0804 0.0943
|
||
28 N :g500 0.0005 -0.0075 0.0277 -0.0467 0.0874 0.0359
|
||
29 N :g500 0.0159 0.0253 0.0293 -0.0552 0.0804 0.0943
|
||
30 N :g500 0.0258 0.0278 0.0000 0.0108 0.0000 0.0640
|
||
|
||
Molecular orbitals for symmetry species 2 (B3u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :px 0.6187 -0.3245 -0.1527 -0.7841 -0.0000 0.2621 -0.7214
|
||
2 N :px -0.0040 0.8036 0.2451 -2.3147 0.0000 -0.1105 2.0856
|
||
3 N :px -0.0270 -3.4926 -1.1016 9.4612 0.0000 0.5611 -9.1465
|
||
4 N :px 0.0181 1.1697 0.1930 -0.7992 0.0000 -0.1461 0.8131
|
||
5 N :dxz -0.0047 0.0172 -0.1432 -0.0088 -0.0000 -0.2555 -0.0467
|
||
6 N :dxz -0.0102 -0.0609 0.6007 0.0552 0.0000 1.7654 0.3905
|
||
7 N :dxz -0.0303 0.0423 -0.7124 0.0660 -0.0000 -0.4894 -0.1237
|
||
8 N :fxxx 0.0004 0.0219 0.0051 -0.0569 0.0157 -0.0123 0.0767
|
||
9 N :fxyy 0.0004 0.0219 0.0051 -0.0569 -0.0470 -0.0123 0.0767
|
||
10 N :fxzz 0.0014 0.0192 0.0091 -0.0526 -0.0000 0.0067 0.0796
|
||
11 N :fxxx 0.0020 0.3776 0.1124 -1.0648 -0.1448 -0.0488 1.3369
|
||
12 N :fxyy 0.0020 0.3776 0.1124 -1.0648 0.4343 -0.0488 1.3369
|
||
13 N :fxzz 0.0071 0.3758 0.0965 -1.0768 -0.0000 -0.3259 1.2579
|
||
14 N :g500 -0.0004 0.0063 -0.0566 -0.0046 0.0021 -0.1182 -0.0248
|
||
15 N :g500 -0.0004 0.0063 -0.0566 -0.0046 -0.0064 -0.1182 -0.0248
|
||
16 N :g500 -0.0013 0.0078 -0.0580 -0.0055 -0.0000 -0.1274 -0.0203
|
||
|
||
Orbital 8 9 10 11
|
||
1 N :px 0.0225 -0.0000 -0.5611 -4.0546
|
||
2 N :px 0.2416 0.0000 -0.0123 0.5647
|
||
3 N :px -0.7704 0.0000 1.2435 5.2361
|
||
4 N :px -0.0033 0.0000 0.0604 0.8199
|
||
5 N :dxz 0.2033 0.0000 -0.3662 0.3079
|
||
6 N :dxz -1.5375 -0.0000 1.9505 -1.1883
|
||
7 N :dxz 0.5116 0.0000 -0.2195 0.0970
|
||
8 N :fxxx -0.0028 -0.0022 -0.0417 0.1610
|
||
9 N :fxyy -0.0028 0.0067 -0.0417 0.1610
|
||
10 N :fxzz 0.0438 -0.0000 0.1794 0.0126
|
||
11 N :fxxx 0.2380 -0.0098 -0.1243 -0.5286
|
||
12 N :fxyy 0.2380 0.0294 -0.1243 -0.5286
|
||
13 N :fxzz -0.2782 -0.0000 -0.2023 -0.4506
|
||
14 N :g500 0.0976 -0.1397 -0.0592 0.1187
|
||
15 N :g500 0.0976 0.4192 -0.0592 0.1187
|
||
16 N :g500 0.0713 0.0000 -0.3713 0.1236
|
||
|
||
Molecular orbitals for symmetry species 3 (B2u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :py 0.6187 -0.3245 -0.1527 -0.7841 -0.0000 0.2621 -0.7214
|
||
2 N :py -0.0040 0.8036 0.2451 -2.3147 0.0000 -0.1105 2.0856
|
||
3 N :py -0.0270 -3.4926 -1.1016 9.4612 0.0000 0.5611 -9.1465
|
||
4 N :py 0.0181 1.1697 0.1930 -0.7992 0.0000 -0.1461 0.8131
|
||
5 N :dyz -0.0047 0.0172 -0.1432 -0.0088 -0.0000 -0.2555 -0.0467
|
||
6 N :dyz -0.0102 -0.0609 0.6007 0.0552 0.0000 1.7654 0.3905
|
||
7 N :dyz -0.0303 0.0423 -0.7124 0.0660 -0.0000 -0.4894 -0.1237
|
||
8 N :fxxy 0.0004 0.0219 0.0051 -0.0569 -0.0470 -0.0123 0.0767
|
||
9 N :fyyy 0.0004 0.0219 0.0051 -0.0569 0.0157 -0.0123 0.0767
|
||
10 N :fyzz 0.0014 0.0192 0.0091 -0.0526 -0.0000 0.0067 0.0796
|
||
11 N :fxxy 0.0020 0.3776 0.1124 -1.0648 0.4343 -0.0488 1.3369
|
||
12 N :fyyy 0.0020 0.3776 0.1124 -1.0648 -0.1448 -0.0488 1.3369
|
||
13 N :fyzz 0.0071 0.3758 0.0965 -1.0768 -0.0000 -0.3259 1.2579
|
||
14 N :g500 -0.0004 0.0063 -0.0566 -0.0046 -0.0064 -0.1182 -0.0248
|
||
15 N :g500 -0.0004 0.0063 -0.0566 -0.0046 0.0021 -0.1182 -0.0248
|
||
16 N :g500 -0.0013 0.0078 -0.0580 -0.0055 -0.0000 -0.1274 -0.0203
|
||
|
||
Orbital 8 9 10 11
|
||
1 N :py 0.0225 -0.0000 -0.5611 -4.0546
|
||
2 N :py 0.2416 -0.0000 -0.0123 0.5647
|
||
3 N :py -0.7704 0.0000 1.2435 5.2361
|
||
4 N :py -0.0033 -0.0000 0.0604 0.8199
|
||
5 N :dyz 0.2033 0.0000 -0.3662 0.3079
|
||
6 N :dyz -1.5375 -0.0000 1.9505 -1.1883
|
||
7 N :dyz 0.5116 0.0000 -0.2195 0.0970
|
||
8 N :fxxy -0.0028 0.0067 -0.0417 0.1610
|
||
9 N :fyyy -0.0028 -0.0022 -0.0417 0.1610
|
||
10 N :fyzz 0.0438 0.0000 0.1794 0.0126
|
||
11 N :fxxy 0.2380 0.0294 -0.1243 -0.5286
|
||
12 N :fyyy 0.2380 -0.0098 -0.1243 -0.5286
|
||
13 N :fyzz -0.2782 -0.0000 -0.2023 -0.4506
|
||
14 N :g500 0.0976 0.4192 -0.0592 0.1187
|
||
15 N :g500 0.0976 -0.1397 -0.0592 0.1187
|
||
16 N :g500 0.0713 0.0000 -0.3713 0.1236
|
||
|
||
Molecular orbitals for symmetry species 4 (B1g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :dxy 0.1585 0.1186 -0.3618 -0.1391 0.0000 1.4200 2.0275
|
||
2 N :dxy -0.7063 -0.7535 2.5061 0.4424 -0.0000 -5.2728 -7.5165
|
||
3 N :dxy 0.6937 0.2650 -0.5274 -0.0123 0.0000 0.4297 0.5632
|
||
4 N :fxyz -0.0024 -0.0598 -0.0203 -0.0803 -0.0000 -0.6809 0.4731
|
||
5 N :fxyz -0.0009 0.6202 0.1829 0.1117 0.0000 0.2648 -0.2156
|
||
6 N :g500 0.0670 0.0553 -0.1747 -0.1224 0.2033 0.5342 0.7468
|
||
7 N :g500 0.0670 0.0553 -0.1747 -0.1224 -0.2033 0.5342 0.7468
|
||
8 N :g500 0.0666 0.0586 -0.1609 0.3729 0.0000 0.5306 0.8170
|
||
|
||
Orbital 8
|
||
1 N :dxy -2.2905
|
||
2 N :dxy 13.9096
|
||
3 N :dxy -0.7346
|
||
5 N :fxyz 0.0258
|
||
6 N :g500 -1.5426
|
||
7 N :g500 -1.5426
|
||
8 N :g500 -1.5531
|
||
|
||
Molecular orbitals for symmetry species 5 (B1u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :s 0.7088 -0.0026 0.0369 0.0808 0.0536 -0.0000 -0.1629
|
||
2 N :s 0.0055 0.6812 -0.1686 0.4499 -0.1233 0.0000 -0.8609
|
||
3 N :s 0.0014 0.0106 -0.0684 -0.7021 -1.0865 -0.0000 0.7434
|
||
4 N :s -0.0043 0.0177 -0.6232 -1.2617 -0.9190 0.0000 2.0076
|
||
5 N :s -0.0035 -0.0023 -2.7259 7.1104 14.8850 0.0000 -0.0840
|
||
6 N :pz -0.0093 0.2489 0.1835 -0.6311 0.4701 -0.0000 -0.7043
|
||
7 N :pz 0.0062 -0.0023 0.0237 -0.0547 -0.1059 -0.0000 0.1830
|
||
8 N :pz 0.0013 -0.0281 0.3420 0.3196 -0.2182 0.0000 -2.4723
|
||
9 N :pz 0.0023 -0.0215 2.5155 -1.3279 -5.4412 -0.0000 -1.5415
|
||
10 N :dxx -0.0006 0.0023 -0.0089 -0.0226 -0.0314 0.0810 0.0349
|
||
11 N :dyy -0.0006 0.0023 -0.0089 -0.0226 -0.0314 -0.0810 0.0349
|
||
12 N :dzz -0.0010 0.0017 -0.0254 -0.0344 0.0002 -0.0000 0.0954
|
||
13 N :dxx 0.0013 -0.0011 -0.0249 -0.0492 -0.0518 -0.3630 0.1053
|
||
14 N :dyy 0.0013 -0.0011 -0.0249 -0.0492 -0.0518 0.3630 0.1053
|
||
15 N :dzz 0.0033 -0.0073 0.0855 -0.0305 -0.1773 -0.0000 -0.2062
|
||
16 N :dxx 0.0005 0.0048 -0.0396 -0.6738 -1.1194 0.4876 0.5869
|
||
17 N :dyy 0.0005 0.0048 -0.0396 -0.6738 -1.1194 -0.4876 0.5869
|
||
18 N :dzz 0.0010 0.0021 -0.5347 -0.8973 -0.2570 -0.0000 2.2441
|
||
22 N :fxxz 0.0001 0.0015 0.0109 -0.0139 -0.0236 -0.0015 0.0713
|
||
23 N :fyyz 0.0001 0.0015 0.0109 -0.0139 -0.0236 0.0015 0.0713
|
||
24 N :fzzz 0.0000 0.0015 0.0751 0.0062 -0.1360 -0.0000 -0.1156
|
||
25 N :g500 -0.0001 0.0004 0.0000 -0.0069 -0.0129 0.0328 0.0049
|
||
26 N :g500 -0.0003 0.0008 0.0000 -0.0138 -0.0258 0.0000 0.0098
|
||
27 N :g500 -0.0004 0.0010 -0.0096 -0.0171 -0.0112 0.0340 0.0388
|
||
28 N :g500 -0.0001 0.0004 0.0000 -0.0069 -0.0129 -0.0328 0.0049
|
||
29 N :g500 -0.0004 0.0010 -0.0096 -0.0171 -0.0112 -0.0340 0.0388
|
||
30 N :g500 -0.0003 0.0006 -0.0153 -0.0125 0.0095 -0.0000 0.0525
|
||
|
||
Orbital 8 9 10 11 12
|
||
1 N :s -0.1782 0.0751 0.0218 0.0000 -0.3999
|
||
2 N :s -1.1339 0.3263 0.1052 0.0000 -0.9210
|
||
3 N :s 2.7222 1.8066 -1.5801 0.0000 6.2937
|
||
4 N :s -2.2229 -7.7260 -0.2136 -0.0000 -9.1619
|
||
5 N :s -16.1373 -7.3495 4.4364 -0.0000 -10.1034
|
||
6 N :pz 0.2777 -0.6901 -0.0234 -0.0000 0.1586
|
||
7 N :pz -0.0527 -2.5954 -4.1749 0.0000 -0.3729
|
||
8 N :pz 1.9010 14.9041 16.5915 -0.0000 2.7819
|
||
9 N :pz 4.6898 3.3188 -1.2599 0.0000 1.9897
|
||
10 N :dxx 0.0746 0.0122 -0.0178 -0.1517 0.1699
|
||
11 N :dyy 0.0746 0.0122 -0.0178 0.1517 0.1699
|
||
12 N :dzz 0.0126 -0.1375 -0.0201 0.0000 0.1637
|
||
13 N :dxx 0.1512 -0.0412 -0.0779 1.1492 0.4394
|
||
14 N :dyy 0.1512 -0.0412 -0.0779 -1.1492 0.4394
|
||
15 N :dzz 0.4045 0.9920 -0.1108 -0.0000 0.5469
|
||
16 N :dxx 2.1804 0.6143 -1.1002 -0.3766 2.2345
|
||
17 N :dyy 2.1804 0.6143 -1.1002 0.3766 2.2345
|
||
18 N :dzz 0.2972 -2.9299 -1.6945 0.0000 1.3466
|
||
19 N :fxxz 0.0005 -0.0444 -0.1069 -0.0021 -0.0178
|
||
20 N :fyyz 0.0005 -0.0444 -0.1069 0.0021 -0.0178
|
||
21 N :fzzz -0.0078 -0.0489 -0.0709 0.0000 -0.0165
|
||
22 N :fxxz -0.0661 -0.9612 -1.4709 0.0142 -0.2555
|
||
23 N :fyyz -0.0661 -0.9612 -1.4709 -0.0142 -0.2555
|
||
24 N :fzzz 0.1285 -0.4871 -2.0168 0.0000 -0.1668
|
||
25 N :g500 0.0303 0.0240 -0.0143 -0.0705 0.0598
|
||
26 N :g500 0.0607 0.0479 -0.0287 -0.0000 0.1197
|
||
27 N :g500 0.0317 -0.0306 -0.0084 -0.0776 0.1141
|
||
28 N :g500 0.0303 0.0240 -0.0143 0.0705 0.0598
|
||
29 N :g500 0.0317 -0.0306 -0.0084 0.0776 0.1141
|
||
30 N :g500 -0.0134 -0.1174 -0.0023 0.0000 0.0477
|
||
|
||
Molecular orbitals for symmetry species 6 (B2g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :px 0.6656 -0.4349 -0.5162 -0.5338 -0.0000 -0.4120 0.5942
|
||
2 N :px 0.0749 0.9126 -1.0094 -2.8355 -0.0000 1.1050 -2.6811
|
||
3 N :px -0.3532 -3.9440 4.0771 11.6325 0.0000 -4.7381 11.5918
|
||
4 N :px 0.3738 2.0858 -1.4330 -0.7481 -0.0000 1.1832 -0.6345
|
||
5 N :dxz 0.0002 -0.0154 0.1146 -0.0753 -0.0000 -0.1365 -0.0869
|
||
6 N :dxz 0.0169 0.0843 -0.5218 0.3759 0.0000 1.2863 0.8650
|
||
7 N :dxz 0.0065 -0.1178 1.5470 -1.3466 -0.0000 -1.4367 -1.4631
|
||
8 N :fxxx 0.0026 0.0232 -0.0281 -0.0608 0.0156 0.0505 -0.0739
|
||
9 N :fxyy 0.0026 0.0232 -0.0281 -0.0608 -0.0468 0.0505 -0.0739
|
||
10 N :fxzz 0.0015 0.0221 -0.0116 -0.0724 -0.0000 0.0111 -0.1134
|
||
11 N :fxxx 0.0392 0.4147 -0.4638 -1.2517 -0.1602 0.6871 -1.5557
|
||
12 N :fxyy 0.0392 0.4147 -0.4638 -1.2517 0.4805 0.6871 -1.5557
|
||
13 N :fxzz 0.0385 0.4399 -0.5965 -1.2005 -0.0000 1.1704 -1.0422
|
||
14 N :g500 -0.0006 -0.0059 0.0392 -0.0261 -0.0018 -0.0559 -0.0332
|
||
15 N :g500 -0.0006 -0.0059 0.0392 -0.0261 0.0055 -0.0559 -0.0332
|
||
16 N :g500 -0.0008 -0.0094 0.0551 -0.0332 -0.0000 -0.0979 -0.0592
|
||
|
||
Orbital 8 9 10
|
||
1 N :px 0.1550 -0.0000 -1.3718
|
||
2 N :px 0.5548 -0.0000 0.3889
|
||
3 N :px -2.6652 0.0000 0.7429
|
||
4 N :px -0.2817 -0.0000 -0.1337
|
||
5 N :dxz 0.0675 0.0000 0.9364
|
||
6 N :dxz 0.3304 -0.0000 -2.7135
|
||
7 N :dxz 1.4044 0.0000 1.2337
|
||
8 N :fxxx -0.0076 0.0143 0.0196
|
||
9 N :fxyy -0.0076 -0.0428 0.0196
|
||
10 N :fxzz 0.0706 0.0000 0.1446
|
||
11 N :fxxx 0.3324 0.0062 -0.0436
|
||
12 N :fxyy 0.3324 -0.0185 -0.0436
|
||
13 N :fxzz -0.7969 -0.0000 -0.6347
|
||
14 N :g500 0.0393 -0.1491 0.1195
|
||
15 N :g500 0.0393 0.4472 0.1195
|
||
16 N :g500 0.0306 0.0000 0.5117
|
||
|
||
Molecular orbitals for symmetry species 7 (B3g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :py 0.6656 -0.4349 -0.5162 -0.5338 -0.0000 -0.4120 0.5942
|
||
2 N :py 0.0749 0.9126 -1.0094 -2.8355 0.0000 1.1050 -2.6811
|
||
3 N :py -0.3532 -3.9440 4.0771 11.6325 0.0000 -4.7381 11.5918
|
||
4 N :py 0.3738 2.0858 -1.4330 -0.7481 -0.0000 1.1832 -0.6345
|
||
5 N :dyz 0.0002 -0.0154 0.1146 -0.0753 -0.0000 -0.1365 -0.0869
|
||
6 N :dyz 0.0169 0.0843 -0.5218 0.3759 0.0000 1.2863 0.8650
|
||
7 N :dyz 0.0065 -0.1178 1.5470 -1.3466 -0.0000 -1.4367 -1.4631
|
||
8 N :fxxy 0.0026 0.0232 -0.0281 -0.0608 -0.0468 0.0505 -0.0739
|
||
9 N :fyyy 0.0026 0.0232 -0.0281 -0.0608 0.0156 0.0505 -0.0739
|
||
10 N :fyzz 0.0015 0.0221 -0.0116 -0.0724 -0.0000 0.0111 -0.1134
|
||
11 N :fxxy 0.0392 0.4147 -0.4638 -1.2517 0.4805 0.6871 -1.5557
|
||
12 N :fyyy 0.0392 0.4147 -0.4638 -1.2517 -0.1602 0.6871 -1.5557
|
||
13 N :fyzz 0.0385 0.4399 -0.5965 -1.2005 -0.0000 1.1704 -1.0422
|
||
14 N :g500 -0.0006 -0.0059 0.0392 -0.0261 0.0055 -0.0559 -0.0332
|
||
15 N :g500 -0.0006 -0.0059 0.0392 -0.0261 -0.0018 -0.0559 -0.0332
|
||
16 N :g500 -0.0008 -0.0094 0.0551 -0.0332 -0.0000 -0.0979 -0.0592
|
||
|
||
Orbital 8 9 10
|
||
1 N :py 0.1550 0.0000 -1.3718
|
||
2 N :py 0.5548 -0.0000 0.3889
|
||
3 N :py -2.6652 0.0000 0.7429
|
||
4 N :py -0.2817 -0.0000 -0.1337
|
||
5 N :dyz 0.0675 0.0000 0.9364
|
||
6 N :dyz 0.3304 -0.0000 -2.7135
|
||
7 N :dyz 1.4044 0.0000 1.2337
|
||
8 N :fxxy -0.0076 -0.0428 0.0196
|
||
9 N :fyyy -0.0076 0.0143 0.0196
|
||
10 N :fyzz 0.0706 0.0000 0.1446
|
||
11 N :fxxy 0.3324 -0.0185 -0.0436
|
||
12 N :fyyy 0.3324 0.0062 -0.0436
|
||
13 N :fyzz -0.7969 -0.0000 -0.6347
|
||
14 N :g500 0.0393 0.4472 0.1195
|
||
15 N :g500 0.0393 -0.1491 0.1195
|
||
16 N :g500 0.0306 0.0000 0.5117
|
||
|
||
Molecular orbitals for symmetry species 8 (Au )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :dxy 0.1619 -0.3034 -0.0168 0.0000 -0.7217 0.5582 1.5158
|
||
2 N :dxy -0.7261 2.2984 0.0854 -0.0000 2.6386 -1.7765 -4.0206
|
||
3 N :dxy 0.9752 -0.7533 -0.3894 0.0000 -0.3428 0.3957 0.4397
|
||
4 N :fxyz 0.0023 -0.0043 -0.0859 -0.0000 0.2626 0.8096 -0.1636
|
||
5 N :fxyz -0.0030 0.0285 1.0078 0.0000 0.1143 -0.6280 0.2496
|
||
6 N :g500 0.0656 -0.1410 -0.0074 0.2049 -0.1905 0.1403 0.3900
|
||
7 N :g500 0.0656 -0.1410 -0.0074 -0.2049 -0.1905 0.1403 0.3900
|
||
8 N :g500 0.0681 -0.1552 0.0047 0.0000 -0.7341 0.3442 0.1332
|
||
|
||
Orbital 8
|
||
1 N :dxy -3.2179
|
||
2 N :dxy 17.3758
|
||
3 N :dxy -1.1894
|
||
5 N :fxyz -0.0772
|
||
6 N :g500 -1.8911
|
||
7 N :g500 -1.8911
|
||
8 N :g500 -1.7946
|
||
|
||
Total CPU time used in SIRIUS : 0.63 seconds
|
||
Total wall time used in SIRIUS : 0.33 seconds
|
||
|
||
|
||
Date and time (Linux) : Sat Jan 25 09:22:55 2020
|
||
Host name : nazare021.cluster
|
||
|
||
NOTE: 1 informational messages have been issued.
|
||
Check output, result, and error files for "INFO".
|
||
|
||
|
||
.---------------------------------------.
|
||
| End of Wave Function Section (SIRIUS) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
.------------------------------------------.
|
||
| Starting in Coupled Cluster Section (CC) |
|
||
`------------------------------------------'
|
||
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* START OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 167
|
||
Number of t2 amplitudes : 59442
|
||
Total number of amplitudes in ccsd : 59609
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -109.3842832949881938
|
||
Iter. 1: Coupled cluster CC2 energy : -109.3829713024045844
|
||
Iter. 2: Coupled cluster CC2 energy : -109.4022422922452193
|
||
Iter. 3: Coupled cluster CC2 energy : -109.4073129634900141
|
||
Iter. 4: Coupled cluster CC2 energy : -109.4072457851924014
|
||
Iter. 5: Coupled cluster CC2 energy : -109.4072544183050155
|
||
Iter. 6: Coupled cluster CC2 energy : -109.4072654399139708
|
||
Iter. 7: Coupled cluster CC2 energy : -109.4072678836053143
|
||
Iter. 8: Coupled cluster CC2 energy : -109.4072683339219765
|
||
Iter. 9: Coupled cluster CC2 energy : -109.4072680320588091
|
||
Iter. 10: Coupled cluster CC2 energy : -109.4072680501710124
|
||
Iter. 11: Coupled cluster CC2 energy : -109.4072680060114209
|
||
Iter. 12: Coupled cluster CC2 energy : -109.4072680038902519
|
||
|
||
CC2 energy converged to within 0.10D-07 is -109.407268003890
|
||
Final 2-norm of the CC vector function: 5.54970716D-08
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.8138174922
|
||
|
||
Total MP2 energy: -109.3842832950
|
||
|
||
Total CC2 energy: -109.4072680039
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating singlet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
E-intermediates calculated
|
||
Fock-intermediate calculated
|
||
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
||
* *
|
||
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
|
||
+--------------------------+
|
||
! CC2 Excitation Energies !
|
||
+--------------------------+
|
||
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 59609
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 55
|
||
Start vector guessed from diagonal
|
||
... selected element no. 97
|
||
Start vector guessed from diagonal
|
||
... selected element no. 82
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5494645483 14.9516909348
|
||
2 0.6541727226 17.8009452951
|
||
3 0.6603349534 17.9686281238
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.857803455542623
|
||
@@ 1 2 -108.753095281262205
|
||
@@ 1 3 -108.746933050507153
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9517 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.1770 %
|
||
|
||
Double Excitation Contribution : 6.8230 %
|
||
|
||
||T1||/||T2|| : 3.6955
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.949997 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 5 1 | 1 2 2 3 | 144 58 | 39523 | -0.058924 |
|
||
| 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.115680 |
|
||
| 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.115680 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9658
|
||
|
||
Printed all single excitations greater than 0.193057
|
||
|
||
Printed all double excitations greater than 0.052242
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8009 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1326 %
|
||
|
||
Double Excitation Contribution : 4.8674 %
|
||
|
||
||T1||/||T2|| : 4.4210
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 82 | | -0.684982 |
|
||
| 3 3 | 1 1 | 97 | | 0.684982 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.068725 |
|
||
| 6 6 2 2 | 2 1 1 1 | 86 85 | 32909 | 0.076033 |
|
||
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.068725 |
|
||
| 7 7 3 3 | 2 1 1 1 | 102 101 | 34421 | -0.076033 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9795
|
||
|
||
Printed all single excitations greater than 0.195072
|
||
|
||
Printed all double excitations greater than 0.044124
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9686 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.7717 %
|
||
|
||
Double Excitation Contribution : 6.2283 %
|
||
|
||
||T1||/||T2|| : 3.8802
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 3 | 56 | | 0.670698 |
|
||
| 2 2 | 1 1 | 82 | | 0.478093 |
|
||
| 3 3 | 1 1 | 97 | | 0.478093 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 2 1 1 1 | 86 85 | 32909 | -0.053164 |
|
||
| 7 6 3 2 | 1 1 1 1 | 101 85 | 34304 | 0.082401 |
|
||
| 1 6 5 2 | 2 1 2 1 | 145 85 | 39694 | 0.075903 |
|
||
| 7 7 3 3 | 2 1 1 1 | 102 101 | 34421 | -0.053164 |
|
||
| 1 7 5 3 | 2 1 2 1 | 145 101 | 39710 | 0.075903 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9649
|
||
|
||
Printed all single excitations greater than 0.193672
|
||
|
||
Printed all double excitations greater than 0.049913
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 119051
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 55
|
||
Start vector guessed from diagonal
|
||
... selected element no. 97
|
||
Start vector guessed from diagonal
|
||
... selected element no. 82
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5241795065 14.2636499469
|
||
2 0.6324975462 17.2111337405
|
||
3 0.6499451578 17.6859074044
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.883088497370139
|
||
@@ 1 2 -108.774770457728735
|
||
@@ 1 3 -108.757322846087263
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2636 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6416 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8624 % / 1.4960 %
|
||
|
||
||T1||/||T2|| : 6.4345
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.966961 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 2 | 1 1 2 1 | 97 46 | (+) 18730 | -0.042982 |
|
||
| 7 1 5 3 | 1 1 2 1 | 97 54 | (+) 25066 | -0.042982 |
|
||
| 1 5 5 1 | 1 2 2 3 | 144 58 | (-) 39523 | 0.034907 |
|
||
| 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.056227 |
|
||
| 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.056227 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9728
|
||
|
||
|
||
Printed all single excitations greater than 0.197628
|
||
|
||
|
||
Printed all double excitations greater than 0.030714
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2111 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4566 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8275 % / 0.7159 %
|
||
|
||
||T1||/||T2|| : 7.9870
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 82 | | 0.636744 |
|
||
| 3 3 | 1 1 | 97 | | 0.636744 |
|
||
| 5 5 | 1 2 | 140 | | 0.325564 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | 0.045036 |
|
||
| 7 6 3 2 | 2 1 1 1 | 102 85 | (+) 34405 | -0.025578 |
|
||
| 7 6 3 2 | 1 2 1 1 | 101 86 | (+) 34305 | -0.025578 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9593
|
||
|
||
|
||
Printed all single excitations greater than 0.198451
|
||
|
||
|
||
Printed all double excitations greater than 0.024847
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6859 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4711 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2847 % / 1.2442 %
|
||
|
||
||T1||/||T2|| : 8.0252
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 82 | | 0.696483 |
|
||
| 3 3 | 1 1 | 97 | | -0.696483 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | -0.031534 |
|
||
| 7 6 3 2 | 1 1 1 1 | 101 85 | (-) 34304 | 0.057585 |
|
||
| 7 6 3 2 | 2 1 1 1 | 102 85 | (-) 34405 | -0.031811 |
|
||
| 7 6 3 2 | 1 2 1 1 | 101 86 | (-) 34305 | -0.031811 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9882
|
||
|
||
|
||
Printed all single excitations greater than 0.198465
|
||
|
||
|
||
Printed all double excitations greater than 0.024730
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54244
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 46
|
||
Start vector guessed from diagonal
|
||
... selected element no. 97
|
||
Start vector guessed from diagonal
|
||
... selected element no. 47
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4658772531 12.6771649301
|
||
2 0.5791528842 15.7595516476
|
||
3 0.6276538784 17.0793308370
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.941390750741903
|
||
@@ 2 2 -108.828115119714866
|
||
@@ 2 3 -108.779614125455154
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.6772 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.3075 %
|
||
|
||
Double Excitation Contribution : 13.6925 %
|
||
|
||
||T1||/||T2|| : 2.5106
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 97 | | 0.906535 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 10 21 2 2 | 26 49 | 32042 | -0.086389 |
|
||
| 5 5 2 1 | 21 25 1 1 | 69 25 | 29349 | 0.106803 |
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.208917 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.169774 |
|
||
| 2 5 5 1 | 1 25 1 1 | 85 25 | 29365 | 0.078398 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9588
|
||
|
||
Printed all single excitations greater than 0.185804
|
||
|
||
Printed all double excitations greater than 0.074007
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7596 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2686 %
|
||
|
||
Double Excitation Contribution : 3.7314 %
|
||
|
||
||T1||/||T2|| : 5.0793
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 46 | | 0.972065 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.070150 |
|
||
| 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | -0.050479 |
|
||
| 6 5 1 1 | 5 17 3 3 | 37 73 | 34789 | -0.046705 |
|
||
| 5 5 2 1 | 5 17 1 3 | 53 73 | 34805 | -0.041810 |
|
||
| 2 5 5 1 | 9 18 1 3 | 93 74 | 34959 | -0.043023 |
|
||
| 2 5 5 1 | 10 18 2 3 | 109 74 | 34975 | -0.040445 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9797
|
||
|
||
Printed all single excitations greater than 0.196233
|
||
|
||
Printed all double excitations greater than 0.038634
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0793 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.5042 %
|
||
|
||
Double Excitation Contribution : 6.4958 %
|
||
|
||
||T1||/||T2|| : 3.7940
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 31 | | -0.943539 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 11 23 1 2 | 11 51 | 32255 | 0.056017 |
|
||
| 2 5 5 1 | 10 22 2 2 | 109 50 | 32239 | 0.064306 |
|
||
| 6 1 1 5 | 16 6 1 2 | 16 149 | 43432 | 0.062877 |
|
||
| 6 1 1 5 | 11 6 3 2 | 43 149 | 43459 | -0.105332 |
|
||
| 5 1 2 5 | 11 6 1 2 | 59 149 | 43475 | -0.103863 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9609
|
||
|
||
Printed all single excitations greater than 0.193395
|
||
|
||
Printed all double excitations greater than 0.050974
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108376
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 46
|
||
Start vector guessed from diagonal
|
||
... selected element no. 97
|
||
Start vector guessed from diagonal
|
||
... selected element no. 47
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3887531585 10.5785115578
|
||
2 0.5606558376 15.2562214062
|
||
3 0.6220711070 16.9274158973
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -109.018514845427916
|
||
@@ 2 2 -108.846612166301796
|
||
@@ 2 3 -108.785196896935062
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.5785 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1351 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7317 % / 2.1332 %
|
||
|
||
||T1||/||T2|| : 5.8228
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 97 | | 0.967597 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 10 21 2 2 | 26 49 | (-) 32042 | 0.039684 |
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.058108 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.057362 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.075447 |
|
||
| 2 5 5 1 | 1 25 1 1 | 85 25 | (-) 29365 | -0.038810 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9755
|
||
|
||
|
||
Printed all single excitations greater than 0.197114
|
||
|
||
|
||
Printed all double excitations greater than 0.033852
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2562 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8512 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3649 % / 0.7839 %
|
||
|
||
||T1||/||T2|| : 9.2761
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 46 | | 0.960602 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 1 | 12 14 2 3 | 108 68 | (-) 7612 | 0.024292 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9609
|
||
|
||
|
||
Printed all single excitations greater than 0.198848
|
||
|
||
|
||
Printed all double excitations greater than 0.021436
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9274 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4300 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8066 % / 1.7634 %
|
||
|
||
||T1||/||T2|| : 6.1572
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 31 | | -0.956241 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 5 5 | 2 5 2 2 | 98 144 | (+) 16114 | 0.038775 |
|
||
| 8 1 5 3 | 1 11 1 1 | 55 64 | (+) 23169 | 0.040953 |
|
||
| 2 5 5 1 | 10 22 2 2 | 109 50 | (-) 32239 | -0.033230 |
|
||
| 6 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | 0.052017 |
|
||
| 5 1 2 5 | 11 6 1 2 | 59 149 | (-) 43475 | 0.053036 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9614
|
||
|
||
|
||
Printed all single excitations greater than 0.197413
|
||
|
||
|
||
Printed all double excitations greater than 0.032062
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54244
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 54
|
||
Start vector guessed from diagonal
|
||
... selected element no. 97
|
||
Start vector guessed from diagonal
|
||
... selected element no. 55
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4658772531 12.6771649301
|
||
2 0.5791528842 15.7595516476
|
||
3 0.6276538784 17.0793308370
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.941390750741903
|
||
@@ 3 2 -108.828115119714866
|
||
@@ 3 3 -108.779614125455254
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.6772 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.3075 %
|
||
|
||
Double Excitation Contribution : 13.6925 %
|
||
|
||
||T1||/||T2|| : 2.5106
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 97 | | 0.906535 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 10 21 2 2 | 26 49 | 32042 | -0.086389 |
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.169774 |
|
||
| 5 5 3 1 | 13 25 1 1 | 69 25 | 29349 | 0.078398 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.208917 |
|
||
| 3 5 5 1 | 1 25 1 1 | 85 25 | 29365 | 0.106803 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9588
|
||
|
||
Printed all single excitations greater than 0.185804
|
||
|
||
Printed all double excitations greater than 0.074007
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7596 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2686 %
|
||
|
||
Double Excitation Contribution : 3.7314 %
|
||
|
||
||T1||/||T2|| : 5.0793
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 54 | | 0.972065 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | -0.050479 |
|
||
| 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.070150 |
|
||
| 7 6 1 2 | 13 1 2 1 | 29 85 | 36149 | -0.041810 |
|
||
| 7 6 1 2 | 13 1 3 1 | 45 85 | 36165 | -0.046705 |
|
||
| 3 6 5 2 | 1 2 1 1 | 85 86 | 36319 | -0.040445 |
|
||
| 3 6 5 2 | 2 2 2 1 | 101 86 | 36335 | -0.043023 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9797
|
||
|
||
Printed all single excitations greater than 0.196233
|
||
|
||
Printed all double excitations greater than 0.038634
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0793 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.5042 %
|
||
|
||
Double Excitation Contribution : 6.4958 %
|
||
|
||
||T1||/||T2|| : 3.7940
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 31 | | -0.943539 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 23 1 2 | 11 51 | 32255 | 0.064306 |
|
||
| 3 5 5 1 | 10 22 2 2 | 109 50 | 32239 | 0.056017 |
|
||
| 7 1 1 5 | 16 6 1 2 | 16 149 | 43432 | 0.062877 |
|
||
| 7 1 1 5 | 11 6 3 2 | 43 149 | 43459 | -0.103863 |
|
||
| 5 1 3 5 | 3 6 1 2 | 59 149 | 43475 | -0.105332 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9609
|
||
|
||
Printed all single excitations greater than 0.193395
|
||
|
||
Printed all double excitations greater than 0.050974
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108376
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 54
|
||
Start vector guessed from diagonal
|
||
... selected element no. 97
|
||
Start vector guessed from diagonal
|
||
... selected element no. 55
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3887531585 10.5785115578
|
||
2 0.5606558376 15.2562214062
|
||
3 0.6220711070 16.9274158973
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -109.018514845427916
|
||
@@ 3 2 -108.846612166301810
|
||
@@ 3 3 -108.785196896935162
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.5785 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1351 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7317 % / 2.1332 %
|
||
|
||
||T1||/||T2|| : 5.8228
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 97 | | 0.967597 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 10 21 2 2 | 26 49 | (-) 32042 | 0.039684 |
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.075447 |
|
||
| 5 5 3 1 | 13 25 1 1 | 69 25 | (-) 29349 | -0.038810 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.058108 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.057362 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9755
|
||
|
||
|
||
Printed all single excitations greater than 0.197114
|
||
|
||
|
||
Printed all double excitations greater than 0.033852
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2562 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8512 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3649 % / 0.7839 %
|
||
|
||
||T1||/||T2|| : 9.2761
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 54 | | 0.960602 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 5 1 | 5 26 1 3 | 85 80 | (-) 8933 | 0.024292 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9609
|
||
|
||
|
||
Printed all single excitations greater than 0.198848
|
||
|
||
|
||
Printed all double excitations greater than 0.021436
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9274 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4300 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8066 % / 1.7634 %
|
||
|
||
||T1||/||T2|| : 6.1572
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 31 | | -0.956241 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 1 6 1 2 | 1 145 | (+) 16129 | 0.038775 |
|
||
| 8 2 5 1 | 1 10 1 3 | 55 40 | (+) 21489 | 0.040953 |
|
||
| 7 5 1 1 | 11 23 1 2 | 11 51 | (-) 32255 | -0.033230 |
|
||
| 7 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | 0.053036 |
|
||
| 5 1 3 5 | 3 6 1 2 | 59 149 | (-) 43475 | 0.052017 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9614
|
||
|
||
|
||
Printed all single excitations greater than 0.197413
|
||
|
||
|
||
Printed all double excitations greater than 0.032062
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 49540
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 25
|
||
Start vector guessed from diagonal
|
||
... selected element no. 40
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6541722732 17.8009330644
|
||
2 0.6602163214 17.9653999839
|
||
3 0.9616392748 26.1675357772
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.753095730732539
|
||
@@ 4 2 -108.747051682468111
|
||
@@ 4 3 -108.445628729120074
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8009 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8806 %
|
||
|
||
Double Excitation Contribution : 6.1194 %
|
||
|
||
||T1||/||T2|| : 3.9168
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 40 | | 0.680457 |
|
||
| 3 2 | 1 1 | 25 | | 0.680464 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.073996 |
|
||
| 7 5 2 1 | 7 5 1 3 | 31 61 | 41581 | -0.055055 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.062563 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.073997 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.062564 |
|
||
| 4 6 5 2 | 7 14 2 1 | 71 98 | 44285 | -0.055055 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9751
|
||
|
||
Printed all single excitations greater than 0.193784
|
||
|
||
Printed all double excitations greater than 0.049475
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9654 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4509 %
|
||
|
||
Double Excitation Contribution : 5.5491 %
|
||
|
||
||T1||/||T2|| : 4.1256
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 40 | | 0.682630 |
|
||
| 3 2 | 1 1 | 25 | | -0.682620 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.063342 |
|
||
| 8 5 1 1 | 7 5 2 3 | 15 61 | 41565 | 0.047512 |
|
||
| 7 5 2 1 | 7 5 1 3 | 31 61 | 41581 | 0.050425 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.063341 |
|
||
| 8 6 1 2 | 7 15 2 1 | 15 99 | 44301 | -0.047510 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.063346 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.063346 |
|
||
| 4 6 5 2 | 7 14 2 1 | 71 98 | 44285 | -0.050424 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9786
|
||
|
||
Printed all single excitations greater than 0.194372
|
||
|
||
Printed all double excitations greater than 0.047113
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.1675 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2218 %
|
||
|
||
Double Excitation Contribution : 6.7782 %
|
||
|
||
||T1||/||T2|| : 3.7085
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 3 | 17 | | 0.962859 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | -0.083133 |
|
||
| 8 5 1 1 | 5 12 2 2 | 13 40 | 40051 | -0.063140 |
|
||
| 4 5 5 1 | 5 11 2 2 | 69 39 | 40035 | -0.063140 |
|
||
| 8 1 1 5 | 5 10 3 2 | 21 153 | 48195 | 0.103564 |
|
||
| 7 1 2 5 | 13 10 1 2 | 37 153 | 48211 | 0.103564 |
|
||
| 4 1 5 5 | 2 9 2 2 | 66 152 | 48168 | -0.065271 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9837
|
||
|
||
Printed all single excitations greater than 0.193103
|
||
|
||
Printed all double excitations greater than 0.052070
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 99010
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 25
|
||
Start vector guessed from diagonal
|
||
... selected element no. 40
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6499451012 17.6859058653
|
||
2 0.6601859276 17.9645729246
|
||
3 0.9600467342 26.1242005428
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.757322902647630
|
||
@@ 4 2 -108.747082076338742
|
||
@@ 4 3 -108.447221269727407
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6859 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4709 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2847 % / 1.2444 %
|
||
|
||
||T1||/||T2|| : 8.0248
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 40 | | 0.696484 |
|
||
| 3 2 | 1 1 | 25 | | 0.696480 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.031675 |
|
||
| 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | 0.025467 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.025930 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.031683 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.025933 |
|
||
| 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | 0.025466 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9873
|
||
|
||
|
||
Printed all single excitations greater than 0.198465
|
||
|
||
|
||
Printed all double excitations greater than 0.024732
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9646 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2359 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2967 % / 1.4674 %
|
||
|
||
||T1||/||T2|| : 7.4624
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 40 | | -0.696186 |
|
||
| 3 2 | 1 1 | 25 | | 0.696194 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.038189 |
|
||
| 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | 0.028371 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.038196 |
|
||
| 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | -0.028368 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9869
|
||
|
||
|
||
Printed all single excitations greater than 0.198228
|
||
|
||
|
||
Printed all double excitations greater than 0.026564
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.1242 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8125 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7003 % / 1.4872 %
|
||
|
||
||T1||/||T2|| : 6.6869
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 3 | 17 | | 0.984186 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 5 2 | 1 1 2 1 | 97 46 | (+) 5137 | -0.040419 |
|
||
| 1 6 3 5 | 20 1 1 2 | 73 97 | (+) 10825 | -0.040419 |
|
||
| 8 5 1 1 | 5 12 2 2 | 13 40 | (-) 40051 | 0.030691 |
|
||
| 4 5 5 1 | 5 11 2 2 | 69 39 | (-) 40035 | 0.030691 |
|
||
| 8 1 1 5 | 5 10 3 2 | 21 153 | (-) 48195 | -0.052026 |
|
||
| 7 1 2 5 | 13 10 1 2 | 37 153 | (-) 48211 | -0.052026 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9895
|
||
|
||
|
||
Printed all single excitations greater than 0.197800
|
||
|
||
|
||
Printed all double excitations greater than 0.029580
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 59136
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 85
|
||
Start vector guessed from diagonal
|
||
... selected element no.101
|
||
Start vector guessed from diagonal
|
||
... selected element no. 57
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2833502854 7.7103534833
|
||
2 0.4232280431 11.5166208881
|
||
3 0.5506017606 14.9826360533
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.123917718444915
|
||
@@ 5 2 -108.984039960831367
|
||
@@ 5 3 -108.856666243328306
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.7104 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2571 %
|
||
|
||
Double Excitation Contribution : 2.7429 %
|
||
|
||
||T1||/||T2|| : 5.9547
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 85 | | -0.689411 |
|
||
| 7 3 | 1 1 | 101 | | 0.689411 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 1 3 1 1 | 1 84 | 14111 | -0.033161 |
|
||
| 1 3 5 3 | 22 3 1 1 | 138 99 | 16798 | 0.033161 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | -0.038479 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.038479 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9776
|
||
|
||
Printed all single excitations greater than 0.197238
|
||
|
||
Printed all double excitations greater than 0.033123
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.5166 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6325 %
|
||
|
||
Double Excitation Contribution : 3.3675 %
|
||
|
||
||T1||/||T2|| : 5.3569
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 57 | | -0.316352 |
|
||
| 5 1 | 2 3 | 58 | | 0.343823 |
|
||
| 5 1 | 3 3 | 59 | | -0.200379 |
|
||
| 6 2 | 1 1 | 85 | | 0.587143 |
|
||
| 7 3 | 1 1 | 101 | | 0.587143 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | -0.037411 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | -0.037411 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9750
|
||
|
||
Printed all single excitations greater than 0.196604
|
||
|
||
Printed all double excitations greater than 0.036701
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9826 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.6126 %
|
||
|
||
Double Excitation Contribution : 6.3874 %
|
||
|
||
||T1||/||T2|| : 3.8283
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 57 | | 0.913201 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.053332 |
|
||
| 5 1 1 1 | 2 2 3 3 | 58 56 | 9408 | 0.051084 |
|
||
| 1 1 5 1 | 23 3 1 3 | 139 57 | 9659 | -0.071593 |
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.105502 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.105502 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9310
|
||
|
||
Printed all single excitations greater than 0.193507
|
||
|
||
Printed all double excitations greater than 0.050546
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 118102
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 85
|
||
Start vector guessed from diagonal
|
||
... selected element no.101
|
||
Start vector guessed from diagonal
|
||
... selected element no. 57
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1758599617 4.7853929841
|
||
2 0.2186662476 5.9502112767
|
||
3 0.4915622721 13.3760898489
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.231408042223549
|
||
@@ 5 2 -109.188601756307776
|
||
@@ 5 3 -108.915705731800884
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7854 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3927 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2057 % / 0.4015 %
|
||
|
||
||T1||/||T2|| : 12.7933
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 85 | | 0.688627 |
|
||
| 7 3 | 1 1 | 101 | | 0.688627 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | -0.005614 |
|
||
| 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | -0.005737 |
|
||
| 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | -0.005073 |
|
||
| 5 1 1 1 | 18 6 3 3 | 74 60 | (-) 10104 | -0.003178 |
|
||
| 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | -0.005614 |
|
||
| 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | -0.005737 |
|
||
| 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | -0.005073 |
|
||
| 6 1 2 1 | 5 6 1 3 | 89 60 | (-) 10119 | -0.003178 |
|
||
| 5 2 1 2 | 1 3 1 1 | 1 84 | (-) 14111 | 0.006068 |
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.007910 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.010855 |
|
||
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | 0.006129 |
|
||
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.007222 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003400 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.012896 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.003310 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.003400 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.003310 |
|
||
| 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | -0.003727 |
|
||
| 7 3 3 3 | 13 6 1 1 | 113 102 | (+) 17283 | -0.003140 |
|
||
| 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | -0.003344 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.008499 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.010855 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.010847 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | 0.006129 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.007434 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.007222 |
|
||
| 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | -0.004851 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.012896 |
|
||
| 1 3 5 3 | 22 3 1 1 | 138 99 | (-) 16798 | 0.006068 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.007910 |
|
||
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | -0.007427 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.005746 |
|
||
| 1 3 5 3 | 2 5 1 1 | 118 101 | (+) 17118 | -0.003293 |
|
||
| 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | -0.003384 |
|
||
| 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | -0.003384 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.003668 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.008512 |
|
||
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.003311 |
|
||
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.005224 |
|
||
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.008512 |
|
||
| 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.005224 |
|
||
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.003958 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.003685 |
|
||
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.004697 |
|
||
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.003958 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.006637 |
|
||
| 6 1 1 2 | 15 4 3 1 | 47 49 | (+) 33909 | 0.004381 |
|
||
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | 0.006700 |
|
||
| 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | -0.003349 |
|
||
| 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | 0.004408 |
|
||
| 5 1 2 2 | 3 4 1 1 | 51 49 | (+) 33913 | -0.003449 |
|
||
| 2 1 5 2 | 14 4 2 1 | 113 49 | (+) 33975 | -0.003694 |
|
||
| 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | 0.005291 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.004099 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.008499 |
|
||
| 2 1 5 2 | 15 11 1 1 | 99 56 | (-) 34759 | 0.006239 |
|
||
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006699 |
|
||
| 6 4 1 3 | 16 4 1 1 | 16 76 | (+) 36956 | -0.003472 |
|
||
| 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | -0.003994 |
|
||
| 6 4 1 3 | 14 5 1 1 | 14 77 | (+) 37068 | -0.003961 |
|
||
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.008499 |
|
||
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | 0.006239 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.003668 |
|
||
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.008512 |
|
||
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.005224 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.008512 |
|
||
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.003311 |
|
||
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.005224 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.003685 |
|
||
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.004697 |
|
||
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.003958 |
|
||
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.003958 |
|
||
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.008499 |
|
||
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | 0.006239 |
|
||
| 7 1 1 3 | 15 4 2 1 | 31 57 | (+) 47573 | 0.004381 |
|
||
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | 0.006700 |
|
||
| 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | 0.004408 |
|
||
| 7 1 1 3 | 3 4 3 1 | 35 57 | (+) 47577 | -0.003449 |
|
||
| 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | -0.003349 |
|
||
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006699 |
|
||
| 7 1 1 3 | 12 6 3 1 | 44 59 | (+) 47814 | 0.003472 |
|
||
| 7 1 1 3 | 16 11 2 1 | 32 64 | (+) 48372 | 0.003994 |
|
||
| 7 1 1 3 | 2 11 3 1 | 34 64 | (+) 48374 | 0.003961 |
|
||
| 5 1 3 3 | 27 11 1 1 | 83 64 | (-) 48423 | -0.006239 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.006637 |
|
||
| 3 1 5 3 | 13 4 1 1 | 97 57 | (+) 47639 | -0.003694 |
|
||
| 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | 0.005291 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | -0.004099 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.008499 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.008499 |
|
||
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.010847 |
|
||
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.007434 |
|
||
| 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | 0.004851 |
|
||
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | 0.007427 |
|
||
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.005746 |
|
||
| 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | 0.003727 |
|
||
| 8 2 1 3 | 7 3 2 1 | 15 42 | (+) 56893 | 0.003293 |
|
||
| 8 2 1 3 | 3 4 2 1 | 11 43 | (+) 56961 | 0.003140 |
|
||
| 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | 0.003344 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9757
|
||
|
||
|
||
Printed all single excitations greater than 0.199392
|
||
|
||
|
||
Printed all double excitations greater than 0.003117
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9502 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3543 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1572 % / 0.4885 %
|
||
|
||
||T1||/||T2|| : 12.4045
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 85 | | 0.692036 |
|
||
| 7 3 | 1 1 | 101 | | -0.692036 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | -0.005606 |
|
||
| 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | -0.006027 |
|
||
| 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | -0.005087 |
|
||
| 5 1 1 1 | 18 6 3 3 | 74 60 | (-) 10104 | -0.003266 |
|
||
| 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | 0.005606 |
|
||
| 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | 0.006027 |
|
||
| 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | 0.005087 |
|
||
| 6 1 2 1 | 5 6 1 3 | 89 60 | (-) 10119 | 0.003266 |
|
||
| 5 2 1 2 | 1 3 1 1 | 1 84 | (-) 14111 | 0.006328 |
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.008021 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.009419 |
|
||
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | -0.012784 |
|
||
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.008206 |
|
||
| 5 2 1 2 | 19 3 1 1 | 19 84 | (-) 14129 | 0.005652 |
|
||
| 5 2 1 2 | 3 3 3 1 | 59 84 | (-) 14169 | -0.003232 |
|
||
| 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | 0.008839 |
|
||
| 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | 0.006679 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003337 |
|
||
| 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | 0.004347 |
|
||
| 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | 0.003875 |
|
||
| 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | 0.003670 |
|
||
| 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | 0.004104 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.013266 |
|
||
| 5 3 1 3 | 11 4 1 1 | 11 100 | (-) 16841 | 0.003232 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.003337 |
|
||
| 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | -0.004347 |
|
||
| 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | -0.003670 |
|
||
| 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | -0.004104 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.010243 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.009419 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.007387 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | 0.012784 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.007383 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.008206 |
|
||
| 1 3 5 3 | 10 3 1 1 | 126 99 | (-) 16786 | -0.005652 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.013266 |
|
||
| 1 3 5 3 | 22 3 1 1 | 138 99 | (-) 16798 | -0.006328 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.008021 |
|
||
| 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | -0.008839 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | -0.006679 |
|
||
| 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | -0.003875 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.003696 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.008429 |
|
||
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.003480 |
|
||
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.005206 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.003831 |
|
||
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.004649 |
|
||
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.003563 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.007438 |
|
||
| 6 1 1 2 | 15 4 3 1 | 47 49 | (+) 33909 | 0.004375 |
|
||
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | 0.006989 |
|
||
| 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | -0.003498 |
|
||
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | -0.003263 |
|
||
| 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | 0.004398 |
|
||
| 5 1 2 2 | 3 4 1 1 | 51 49 | (+) 33913 | -0.003496 |
|
||
| 2 1 5 2 | 5 4 1 1 | 89 49 | (-) 33951 | 0.004066 |
|
||
| 2 1 5 2 | 14 4 2 1 | 113 49 | (+) 33975 | -0.003984 |
|
||
| 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | 0.005848 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.004476 |
|
||
| 2 1 5 2 | 1 6 1 1 | 85 51 | (-) 34175 | 0.003230 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.008191 |
|
||
| 2 1 5 2 | 15 11 1 1 | 99 56 | (-) 34759 | 0.006118 |
|
||
| 6 4 1 3 | 10 4 1 1 | 10 76 | (-) 36950 | -0.003287 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | 0.003696 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.008429 |
|
||
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | -0.003480 |
|
||
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.005206 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | 0.003831 |
|
||
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.004649 |
|
||
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | -0.003563 |
|
||
| 5 4 3 2 | 18 3 1 1 | 74 48 | (-) 46590 | -0.003287 |
|
||
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | 0.003263 |
|
||
| 7 1 1 3 | 15 4 2 1 | 31 57 | (+) 47573 | -0.004375 |
|
||
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | -0.006989 |
|
||
| 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | -0.004398 |
|
||
| 7 1 1 3 | 3 4 3 1 | 35 57 | (+) 47577 | 0.003496 |
|
||
| 7 1 1 3 | 14 4 3 1 | 46 57 | (-) 47588 | -0.004066 |
|
||
| 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | 0.003498 |
|
||
| 7 1 1 3 | 10 6 3 1 | 42 59 | (-) 47812 | 0.003230 |
|
||
| 5 1 3 3 | 27 11 1 1 | 83 64 | (-) 48423 | 0.006118 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | 0.007438 |
|
||
| 3 1 5 3 | 13 4 1 1 | 97 57 | (+) 47639 | 0.003984 |
|
||
| 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | -0.005848 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.004476 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | 0.008191 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | 0.004626 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | 0.004078 |
|
||
| 4 4 5 1 | 3 8 2 3 | 67 24 | (-) 55649 | 0.004074 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | 0.004424 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | 0.004163 |
|
||
| 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | 0.003229 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.004626 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | -0.004078 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.010243 |
|
||
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.007387 |
|
||
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | 0.007383 |
|
||
| 8 2 1 3 | 4 1 3 1 | 20 40 | (-) 56754 | -0.004074 |
|
||
| 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | -0.004424 |
|
||
| 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | -0.004163 |
|
||
| 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | -0.003229 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9805
|
||
|
||
|
||
Printed all single excitations greater than 0.199353
|
||
|
||
|
||
Printed all double excitations greater than 0.003214
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3761 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1874 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6193 % / 1.1934 %
|
||
|
||
||T1||/||T2|| : 7.3600
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 57 | | 0.858650 |
|
||
| 5 1 | 2 3 | 58 | | -0.405290 |
|
||
| 5 1 | 3 3 | 59 | | 0.267164 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.046502 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.046502 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | -0.036152 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | -0.036152 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9899
|
||
|
||
|
||
Printed all single excitations greater than 0.198179
|
||
|
||
|
||
Printed all double excitations greater than 0.026927
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54236
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 33
|
||
Start vector guessed from diagonal
|
||
... selected element no. 49
|
||
Start vector guessed from diagonal
|
||
... selected element no. 50
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2501723854 6.8075368981
|
||
2 0.5633359750 15.3291516549
|
||
3 0.6988589868 19.0169203973
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.157095618480497
|
||
@@ 6 2 -108.843932028893221
|
||
@@ 6 3 -108.708409017129824
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8075 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2313 %
|
||
|
||
Double Excitation Contribution : 5.7687 %
|
||
|
||
||T1||/||T2|| : 4.0416
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 33 | | 0.957083 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 21 9 1 3 | 21 39 | 6481 | -0.070363 |
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.102463 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.124152 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9731
|
||
|
||
Printed all single excitations greater than 0.194146
|
||
|
||
Printed all double excitations greater than 0.048036
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3292 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8876 %
|
||
|
||
Double Excitation Contribution : 3.1124 %
|
||
|
||
||T1||/||T2|| : 5.5794
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 49 | | 0.890542 |
|
||
| 5 2 | 2 1 | 50 | | -0.327460 |
|
||
| 5 2 | 3 1 | 51 | | 0.245217 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | -0.040199 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9808
|
||
|
||
Printed all single excitations greater than 0.196863
|
||
|
||
Printed all double excitations greater than 0.035284
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0169 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2942 %
|
||
|
||
Double Excitation Contribution : 4.7058 %
|
||
|
||
||T1||/||T2|| : 4.5001
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 49 | | 0.357241 |
|
||
| 5 2 | 2 1 | 50 | | 0.863896 |
|
||
| 5 2 | 3 1 | 51 | | -0.242854 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 26 22 1 1 | 26 67 | 11246 | -0.072502 |
|
||
| 7 1 3 2 | 4 11 1 1 | 104 56 | 9454 | -0.082428 |
|
||
| 6 1 1 1 | 4 18 1 3 | 4 72 | 27138 | -0.046541 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9732
|
||
|
||
Printed all single excitations greater than 0.195238
|
||
|
||
Printed all double excitations greater than 0.043386
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108358
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 33
|
||
Start vector guessed from diagonal
|
||
... selected element no. 49
|
||
Start vector guessed from diagonal
|
||
... selected element no. 50
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2132154640 5.8018879092
|
||
2 0.5254094154 14.2971174708
|
||
3 0.6802312687 18.5100344054
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.194052539933736
|
||
@@ 6 2 -108.881858588461071
|
||
@@ 6 3 -108.727036735145859
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.8019 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4507 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4804 % / 1.0688 %
|
||
|
||
||T1||/||T2|| : 7.9716
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 33 | | 0.976579 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | -0.025789 |
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.050209 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.039043 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.038928 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9798
|
||
|
||
|
||
Printed all single excitations greater than 0.198445
|
||
|
||
|
||
Printed all double excitations greater than 0.024894
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2971 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1974 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2075 % / 0.5951 %
|
||
|
||
||T1||/||T2|| : 11.1175
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 49 | | 0.828665 |
|
||
| 5 2 | 2 1 | 50 | | -0.430406 |
|
||
| 5 2 | 3 1 | 51 | | 0.313901 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 3 5 1 2 | 3 20 | (+) 3233 | 0.004834 |
|
||
| 5 2 1 1 | 3 5 1 2 | 3 20 | (-) 3233 | -0.012427 |
|
||
| 5 2 1 1 | 4 5 1 2 | 4 20 | (-) 3234 | 0.003995 |
|
||
| 5 2 1 1 | 28 8 1 3 | 28 38 | (-) 6318 | -0.003628 |
|
||
| 5 2 1 1 | 1 8 2 3 | 29 38 | (-) 6319 | 0.005013 |
|
||
| 5 2 1 1 | 23 8 3 3 | 79 38 | (-) 6369 | -0.008850 |
|
||
| 5 2 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | 0.006466 |
|
||
| 7 2 3 1 | 8 4 1 2 | 108 19 | (-) 3168 | 0.005703 |
|
||
| 7 2 3 1 | 11 4 1 2 | 111 19 | (-) 3171 | -0.004361 |
|
||
| 7 2 3 1 | 15 5 1 2 | 115 20 | (-) 3345 | 0.005254 |
|
||
| 1 2 5 1 | 8 4 1 2 | 124 19 | (-) 3184 | -0.007268 |
|
||
| 1 2 5 1 | 6 4 2 2 | 149 19 | (-) 3209 | -0.007268 |
|
||
| 1 2 5 1 | 1 8 2 3 | 144 38 | (-) 6434 | 0.003964 |
|
||
| 1 2 5 1 | 2 8 2 3 | 145 38 | (-) 6435 | 0.006311 |
|
||
| 1 2 5 1 | 6 8 2 3 | 149 38 | (-) 6439 | -0.003687 |
|
||
| 1 2 5 1 | 7 8 2 3 | 150 38 | (-) 6440 | 0.003714 |
|
||
| 1 2 5 1 | 17 9 1 3 | 133 39 | (-) 6593 | -0.003980 |
|
||
| 5 1 1 2 | 17 12 3 1 | 73 57 | (-) 9593 | 0.003760 |
|
||
| 5 1 1 2 | 11 13 2 1 | 39 58 | (-) 9729 | 0.006826 |
|
||
| 5 1 1 2 | 26 22 1 1 | 26 67 | (+) 11246 | -0.008181 |
|
||
| 5 1 1 2 | 26 22 1 1 | 26 67 | (-) 11246 | -0.009597 |
|
||
| 5 1 1 2 | 27 22 1 1 | 27 67 | (+) 11247 | 0.007170 |
|
||
| 5 1 1 2 | 27 22 1 1 | 27 67 | (-) 11247 | 0.008529 |
|
||
| 5 1 1 2 | 28 22 1 1 | 28 67 | (+) 11248 | 0.003938 |
|
||
| 5 1 1 2 | 2 22 2 1 | 30 67 | (+) 11250 | -0.005809 |
|
||
| 5 1 1 2 | 2 22 2 1 | 30 67 | (-) 11250 | -0.007826 |
|
||
| 5 1 1 2 | 3 22 2 1 | 31 67 | (+) 11251 | -0.008503 |
|
||
| 5 1 1 2 | 3 22 2 1 | 31 67 | (-) 11251 | -0.008332 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 67 | (-) 11253 | 0.004960 |
|
||
| 5 1 1 2 | 7 22 2 1 | 35 67 | (+) 11255 | 0.005023 |
|
||
| 5 1 1 2 | 7 22 2 1 | 35 67 | (-) 11255 | 0.006250 |
|
||
| 5 1 1 2 | 8 22 2 1 | 36 67 | (+) 11256 | -0.005450 |
|
||
| 5 1 1 2 | 8 22 2 1 | 36 67 | (-) 11256 | -0.005561 |
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | -0.007218 |
|
||
| 6 1 2 2 | 5 11 1 1 | 89 56 | (+) 9439 | 0.005505 |
|
||
| 6 1 2 2 | 6 11 1 1 | 90 56 | (+) 9440 | -0.005209 |
|
||
| 6 1 2 2 | 13 12 1 1 | 97 57 | (-) 9617 | 0.009749 |
|
||
| 7 1 3 2 | 4 11 1 1 | 104 56 | (-) 9454 | -0.008208 |
|
||
| 7 1 3 2 | 5 11 1 1 | 105 56 | (-) 9455 | 0.007659 |
|
||
| 7 1 3 2 | 8 11 1 1 | 108 56 | (-) 9458 | -0.006242 |
|
||
| 7 1 3 2 | 9 11 1 1 | 109 56 | (-) 9459 | -0.008449 |
|
||
| 7 1 3 2 | 11 11 1 1 | 111 56 | (-) 9461 | 0.003604 |
|
||
| 7 1 3 2 | 13 11 1 1 | 113 56 | (-) 9463 | 0.005170 |
|
||
| 7 1 3 2 | 14 11 1 1 | 114 56 | (-) 9464 | -0.005406 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.014199 |
|
||
| 1 1 5 2 | 13 11 2 1 | 156 56 | (+) 9506 | 0.004027 |
|
||
| 1 1 5 2 | 13 11 2 1 | 156 56 | (-) 9506 | 0.005056 |
|
||
| 1 1 5 2 | 24 22 1 1 | 140 67 | (+) 11360 | -0.003813 |
|
||
| 6 1 1 1 | 15 27 1 1 | 15 27 | (-) 22019 | -0.003674 |
|
||
| 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | 0.010283 |
|
||
| 6 1 1 1 | 13 22 1 2 | 13 49 | (-) 24525 | -0.005607 |
|
||
| 6 1 1 1 | 14 22 1 2 | 14 49 | (-) 24526 | 0.003788 |
|
||
| 6 1 1 1 | 4 18 1 3 | 4 72 | (-) 27138 | 0.015794 |
|
||
| 6 1 1 1 | 5 18 1 3 | 5 72 | (-) 27139 | -0.005889 |
|
||
| 6 1 1 1 | 6 18 1 3 | 6 72 | (-) 27140 | 0.006205 |
|
||
| 6 1 1 1 | 3 18 2 3 | 19 72 | (-) 27153 | 0.011769 |
|
||
| 6 1 1 1 | 4 18 2 3 | 20 72 | (-) 27154 | -0.004219 |
|
||
| 6 1 1 1 | 5 18 2 3 | 21 72 | (-) 27155 | 0.004685 |
|
||
| 6 1 1 1 | 14 19 2 3 | 30 73 | (+) 27278 | -0.005902 |
|
||
| 6 1 1 1 | 14 19 2 3 | 30 73 | (-) 27278 | 0.003727 |
|
||
| 6 1 1 1 | 15 19 2 3 | 31 73 | (+) 27279 | 0.007678 |
|
||
| 6 1 1 1 | 15 19 2 3 | 31 73 | (-) 27279 | -0.003823 |
|
||
| 6 1 1 1 | 2 19 3 3 | 34 73 | (+) 27282 | -0.006959 |
|
||
| 6 1 1 1 | 3 19 3 3 | 35 73 | (+) 27283 | -0.003727 |
|
||
| 6 1 1 1 | 7 19 3 3 | 39 73 | (+) 27287 | 0.004205 |
|
||
| 6 1 1 1 | 1 20 1 3 | 1 74 | (-) 27363 | 0.005685 |
|
||
| 6 1 1 1 | 11 21 1 3 | 11 75 | (-) 27487 | -0.007057 |
|
||
| 6 1 1 1 | 13 21 1 3 | 13 75 | (-) 27489 | -0.004200 |
|
||
| 6 1 1 1 | 2 25 2 3 | 18 79 | (-) 27950 | -0.003589 |
|
||
| 5 1 2 1 | 28 25 1 1 | 76 25 | (-) 21852 | 0.008634 |
|
||
| 5 1 2 1 | 16 17 1 3 | 64 71 | (+) 27084 | -0.004674 |
|
||
| 5 1 2 1 | 16 17 1 3 | 64 71 | (-) 27084 | 0.003756 |
|
||
| 5 1 2 1 | 17 17 1 3 | 65 71 | (+) 27085 | -0.003929 |
|
||
| 5 1 2 1 | 18 17 1 3 | 66 71 | (+) 27086 | -0.004520 |
|
||
| 5 1 2 1 | 19 17 1 3 | 67 71 | (+) 27087 | 0.004915 |
|
||
| 5 1 2 1 | 14 18 1 3 | 62 72 | (-) 27196 | 0.007896 |
|
||
| 5 1 2 1 | 15 18 1 3 | 63 72 | (+) 27197 | 0.003791 |
|
||
| 5 1 2 1 | 16 18 1 3 | 64 72 | (+) 27198 | -0.008453 |
|
||
| 5 1 2 1 | 16 18 1 3 | 64 72 | (-) 27198 | 0.003716 |
|
||
| 5 1 2 1 | 18 18 1 3 | 66 72 | (-) 27200 | 0.005656 |
|
||
| 5 1 2 1 | 19 18 1 3 | 67 72 | (+) 27201 | -0.004590 |
|
||
| 5 1 2 1 | 24 19 1 3 | 72 73 | (-) 27320 | 0.006387 |
|
||
| 5 1 2 1 | 26 19 1 3 | 74 73 | (-) 27322 | 0.003765 |
|
||
| 5 1 2 1 | 6 21 1 3 | 54 75 | (-) 27530 | -0.007940 |
|
||
| 5 1 2 1 | 8 21 1 3 | 56 75 | (-) 27532 | -0.004176 |
|
||
| 5 1 2 1 | 10 21 1 3 | 58 75 | (+) 27534 | 0.003973 |
|
||
| 5 1 2 1 | 28 23 1 3 | 76 77 | (-) 27780 | -0.004083 |
|
||
| 5 1 2 1 | 8 25 1 3 | 56 79 | (-) 27988 | -0.003976 |
|
||
| 8 1 3 1 | 7 20 1 3 | 83 74 | (+) 27445 | 0.004555 |
|
||
| 8 1 3 1 | 8 20 1 3 | 84 74 | (+) 27446 | -0.007224 |
|
||
| 8 1 3 1 | 8 20 1 3 | 84 74 | (-) 27446 | 0.006043 |
|
||
| 8 1 3 1 | 3 23 1 3 | 79 77 | (-) 27783 | 0.004666 |
|
||
| 2 1 5 1 | 7 17 1 3 | 91 71 | (-) 27111 | 0.008386 |
|
||
| 2 1 5 1 | 8 17 1 3 | 92 71 | (+) 27112 | 0.003937 |
|
||
| 2 1 5 1 | 8 17 1 3 | 92 71 | (-) 27112 | -0.012137 |
|
||
| 2 1 5 1 | 11 17 1 3 | 95 71 | (+) 27115 | -0.004394 |
|
||
| 2 1 5 1 | 11 17 1 3 | 95 71 | (-) 27115 | 0.008719 |
|
||
| 2 1 5 1 | 3 20 1 3 | 87 74 | (+) 27449 | 0.006392 |
|
||
| 2 1 5 1 | 3 20 1 3 | 87 74 | (-) 27449 | -0.003997 |
|
||
| 2 1 5 1 | 11 20 2 3 | 110 74 | (-) 27472 | -0.004703 |
|
||
| 2 1 5 1 | 8 22 2 3 | 107 76 | (-) 27697 | 0.004022 |
|
||
| 5 5 2 5 | 16 2 1 1 | 64 113 | (-) 31872 | 0.004022 |
|
||
| 8 5 3 5 | 6 9 1 2 | 82 148 | (-) 35880 | -0.003802 |
|
||
| 7 3 1 2 | 9 12 2 1 | 25 36 | (+) 42093 | 0.004356 |
|
||
| 8 3 2 2 | 5 11 1 1 | 53 35 | (+) 42007 | -0.004520 |
|
||
| 5 3 3 2 | 13 11 1 1 | 69 35 | (+) 42023 | 0.012220 |
|
||
| 5 3 3 2 | 14 11 1 1 | 70 35 | (+) 42024 | -0.003999 |
|
||
| 5 3 3 2 | 15 11 1 1 | 71 35 | (+) 42025 | 0.005684 |
|
||
| 5 3 3 2 | 21 14 1 1 | 77 38 | (+) 42373 | -0.003682 |
|
||
| 3 3 5 2 | 11 12 1 1 | 95 36 | (+) 42163 | -0.005683 |
|
||
| 8 3 1 1 | 8 9 1 3 | 8 39 | (-) 48802 | 0.004953 |
|
||
| 8 3 1 1 | 8 10 3 3 | 24 40 | (-) 48890 | -0.003608 |
|
||
| 8 3 1 1 | 1 11 3 3 | 17 41 | (-) 48955 | 0.008878 |
|
||
| 7 3 2 1 | 14 10 1 3 | 38 40 | (-) 48904 | 0.003690 |
|
||
| 6 3 3 1 | 16 8 1 3 | 56 38 | (+) 48778 | -0.004800 |
|
||
| 6 3 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.010771 |
|
||
| 6 3 3 1 | 10 9 1 3 | 50 39 | (+) 48844 | 0.004418 |
|
||
| 6 3 3 1 | 10 9 1 3 | 50 39 | (-) 48844 | 0.004399 |
|
||
| 6 3 3 1 | 11 9 1 3 | 51 39 | (+) 48845 | 0.003991 |
|
||
| 6 3 3 1 | 8 10 1 3 | 48 40 | (-) 48914 | -0.004373 |
|
||
| 4 3 5 1 | 8 11 1 3 | 64 41 | (-) 49002 | -0.003633 |
|
||
| 4 3 5 1 | 1 12 1 3 | 57 42 | (-) 49067 | 0.006669 |
|
||
| 7 1 2 3 | 6 12 1 1 | 30 65 | (+) 50696 | 0.003813 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | 0.003789 |
|
||
| 4 1 5 3 | 6 10 1 1 | 62 63 | (+) 50584 | -0.003938 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9877
|
||
|
||
|
||
Printed all single excitations greater than 0.199196
|
||
|
||
|
||
Printed all double excitations greater than 0.003583
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.5100 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3655 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4882 % / 1.1462 %
|
||
|
||
||T1||/||T2|| : 7.7577
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 49 | | 0.485545 |
|
||
| 5 2 | 2 1 | 50 | | 0.778040 |
|
||
| 5 2 | 3 1 | 51 | | -0.214152 |
|
||
| 6 1 | 2 3 | 34 | | 0.233662 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 26 22 1 1 | 26 67 | (+) 11246 | -0.031608 |
|
||
| 5 1 1 2 | 26 22 1 1 | 26 67 | (-) 11246 | -0.036350 |
|
||
| 7 1 3 2 | 4 11 1 1 | 104 56 | (-) 9454 | -0.031493 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9720
|
||
|
||
|
||
Printed all single excitations greater than 0.198359
|
||
|
||
|
||
Printed all double excitations greater than 0.025569
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54236
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 33
|
||
Start vector guessed from diagonal
|
||
... selected element no. 57
|
||
Start vector guessed from diagonal
|
||
... selected element no. 58
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2501723854 6.8075368981
|
||
2 0.5633359750 15.3291516549
|
||
3 0.6988589868 19.0169203973
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.157095618480511
|
||
@@ 7 2 -108.843932028893235
|
||
@@ 7 3 -108.708409017129824
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8075 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2313 %
|
||
|
||
Double Excitation Contribution : 5.7687 %
|
||
|
||
||T1||/||T2|| : 4.0416
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 33 | | 0.957083 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 21 9 1 3 | 21 39 | 6481 | -0.070363 |
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.124152 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.102463 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9731
|
||
|
||
Printed all single excitations greater than 0.194146
|
||
|
||
Printed all double excitations greater than 0.048036
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3292 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8876 %
|
||
|
||
Double Excitation Contribution : 3.1124 %
|
||
|
||
||T1||/||T2|| : 5.5794
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 57 | | 0.890542 |
|
||
| 5 3 | 2 1 | 58 | | -0.327460 |
|
||
| 5 3 | 3 1 | 59 | | 0.245217 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | -0.040199 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9808
|
||
|
||
Printed all single excitations greater than 0.196863
|
||
|
||
Printed all double excitations greater than 0.035284
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0169 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2942 %
|
||
|
||
Double Excitation Contribution : 4.7058 %
|
||
|
||
||T1||/||T2|| : 4.5001
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 57 | | 0.357241 |
|
||
| 5 3 | 2 1 | 58 | | 0.863896 |
|
||
| 5 3 | 3 1 | 59 | | -0.242854 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 14 2 1 | 34 67 | 11254 | -0.082428 |
|
||
| 7 1 3 3 | 12 3 1 1 | 112 56 | 9462 | -0.072502 |
|
||
| 3 2 5 2 | 2 2 2 1 | 101 83 | 36469 | -0.046541 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9732
|
||
|
||
Printed all single excitations greater than 0.195238
|
||
|
||
Printed all double excitations greater than 0.043386
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108358
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 33
|
||
Start vector guessed from diagonal
|
||
... selected element no. 57
|
||
Start vector guessed from diagonal
|
||
... selected element no. 58
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2132154640 5.8018879092
|
||
2 0.5254094154 14.2971174708
|
||
3 0.6802312687 18.5100344054
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.194052539933736
|
||
@@ 7 2 -108.881858588461071
|
||
@@ 7 3 -108.727036735145859
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.8019 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4507 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4804 % / 1.0688 %
|
||
|
||
||T1||/||T2|| : 7.9716
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 33 | | 0.976579 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | -0.025789 |
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.039043 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.038928 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.050209 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9798
|
||
|
||
|
||
Printed all single excitations greater than 0.198445
|
||
|
||
|
||
Printed all double excitations greater than 0.024894
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2971 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1974 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2075 % / 0.5951 %
|
||
|
||
||T1||/||T2|| : 11.1175
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 57 | | 0.828665 |
|
||
| 5 3 | 2 1 | 58 | | -0.430406 |
|
||
| 5 3 | 3 1 | 59 | | 0.313901 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 3 5 1 2 | 3 20 | (+) 3233 | 0.004834 |
|
||
| 5 3 1 1 | 3 5 1 2 | 3 20 | (-) 3233 | -0.012427 |
|
||
| 5 3 1 1 | 4 5 1 2 | 4 20 | (-) 3234 | 0.003995 |
|
||
| 5 3 1 1 | 8 8 2 3 | 36 38 | (-) 6326 | -0.003628 |
|
||
| 5 3 1 1 | 9 8 2 3 | 37 38 | (-) 6327 | 0.005013 |
|
||
| 5 3 1 1 | 23 8 3 3 | 79 38 | (-) 6369 | -0.008850 |
|
||
| 5 3 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | 0.006466 |
|
||
| 7 3 3 1 | 8 4 1 2 | 108 19 | (-) 3168 | 0.005703 |
|
||
| 7 3 3 1 | 11 4 1 2 | 111 19 | (-) 3171 | -0.004361 |
|
||
| 7 3 3 1 | 15 5 1 2 | 115 20 | (-) 3345 | 0.005254 |
|
||
| 1 3 5 1 | 6 4 1 2 | 122 19 | (-) 3182 | -0.007268 |
|
||
| 1 3 5 1 | 16 4 1 2 | 132 19 | (-) 3192 | 0.007268 |
|
||
| 1 3 5 1 | 9 8 2 3 | 152 38 | (-) 6442 | 0.003964 |
|
||
| 1 3 5 1 | 10 8 2 3 | 153 38 | (-) 6443 | 0.006311 |
|
||
| 1 3 5 1 | 14 8 2 3 | 157 38 | (-) 6447 | -0.003687 |
|
||
| 1 3 5 1 | 15 8 2 3 | 158 38 | (-) 6448 | 0.003714 |
|
||
| 1 3 5 1 | 17 9 1 3 | 133 39 | (-) 6593 | -0.003980 |
|
||
| 5 1 1 3 | 11 14 1 1 | 11 67 | (+) 11231 | 0.005505 |
|
||
| 5 1 1 3 | 12 14 1 1 | 12 67 | (+) 11232 | -0.005209 |
|
||
| 5 1 1 3 | 26 14 1 1 | 26 67 | (+) 11246 | 0.003938 |
|
||
| 5 1 1 3 | 6 14 2 1 | 34 67 | (-) 11254 | -0.008208 |
|
||
| 5 1 1 3 | 7 14 2 1 | 35 67 | (-) 11255 | 0.007659 |
|
||
| 5 1 1 3 | 10 14 2 1 | 38 67 | (-) 11258 | -0.006242 |
|
||
| 5 1 1 3 | 11 14 2 1 | 39 67 | (-) 11259 | -0.008449 |
|
||
| 5 1 1 3 | 13 14 2 1 | 41 67 | (-) 11261 | 0.003604 |
|
||
| 5 1 1 3 | 15 14 2 1 | 43 67 | (-) 11263 | 0.005170 |
|
||
| 5 1 1 3 | 16 14 2 1 | 44 67 | (-) 11264 | -0.005406 |
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.014199 |
|
||
| 5 1 1 3 | 22 14 3 1 | 78 67 | (+) 11298 | 0.004027 |
|
||
| 5 1 1 3 | 22 14 3 1 | 78 67 | (-) 11298 | 0.005056 |
|
||
| 5 1 1 3 | 19 15 1 1 | 19 68 | (-) 11409 | 0.009749 |
|
||
| 7 1 3 3 | 12 3 1 1 | 112 56 | (-) 9462 | -0.009597 |
|
||
| 7 1 3 3 | 13 3 1 1 | 113 56 | (-) 9463 | 0.008529 |
|
||
| 7 1 3 3 | 16 3 1 1 | 116 56 | (-) 9466 | -0.007826 |
|
||
| 1 1 5 3 | 1 3 1 1 | 117 56 | (-) 9467 | -0.008332 |
|
||
| 1 1 5 3 | 3 3 1 1 | 119 56 | (-) 9469 | 0.004960 |
|
||
| 1 1 5 3 | 5 3 1 1 | 121 56 | (-) 9471 | 0.006250 |
|
||
| 1 1 5 3 | 6 3 1 1 | 122 56 | (-) 9472 | -0.005561 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | -0.007218 |
|
||
| 1 1 5 3 | 22 14 1 1 | 138 67 | (+) 11358 | -0.003813 |
|
||
| 1 1 5 3 | 22 14 1 1 | 138 67 | (-) 11358 | 0.003760 |
|
||
| 1 1 5 3 | 15 15 1 1 | 131 68 | (-) 11521 | 0.006826 |
|
||
| 5 3 2 2 | 15 6 1 1 | 63 30 | (+) 22409 | -0.004520 |
|
||
| 7 1 1 1 | 15 27 1 1 | 15 27 | (-) 29999 | -0.003674 |
|
||
| 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | 0.010283 |
|
||
| 7 1 1 1 | 13 22 1 2 | 13 49 | (-) 32505 | -0.005607 |
|
||
| 7 1 1 1 | 14 22 1 2 | 14 49 | (-) 32506 | 0.003788 |
|
||
| 5 1 3 1 | 20 25 1 1 | 76 25 | (-) 29832 | 0.008634 |
|
||
| 5 1 3 1 | 6 18 1 3 | 62 72 | (-) 35176 | 0.004022 |
|
||
| 7 2 1 2 | 16 2 2 1 | 32 83 | (+) 36400 | -0.004674 |
|
||
| 7 2 1 2 | 16 2 2 1 | 32 83 | (-) 36400 | 0.003756 |
|
||
| 7 2 1 2 | 1 2 3 1 | 33 83 | (+) 36401 | -0.003929 |
|
||
| 7 2 1 2 | 2 2 3 1 | 34 83 | (+) 36402 | 0.004520 |
|
||
| 7 2 1 2 | 3 2 3 1 | 35 83 | (+) 36403 | 0.004915 |
|
||
| 7 2 1 2 | 14 3 2 1 | 30 84 | (-) 36512 | 0.007896 |
|
||
| 7 2 1 2 | 15 3 2 1 | 31 84 | (+) 36513 | 0.003791 |
|
||
| 7 2 1 2 | 16 3 2 1 | 32 84 | (+) 36514 | -0.008453 |
|
||
| 7 2 1 2 | 16 3 2 1 | 32 84 | (-) 36514 | 0.003716 |
|
||
| 7 2 1 2 | 2 3 3 1 | 34 84 | (-) 36516 | 0.005656 |
|
||
| 7 2 1 2 | 3 3 3 1 | 35 84 | (+) 36517 | -0.004590 |
|
||
| 7 2 1 2 | 2 4 1 1 | 2 85 | (+) 36598 | -0.006959 |
|
||
| 7 2 1 2 | 3 4 1 1 | 3 85 | (+) 36599 | -0.003727 |
|
||
| 7 2 1 2 | 7 4 1 1 | 7 85 | (+) 36603 | 0.004205 |
|
||
| 7 2 1 2 | 9 4 2 1 | 25 85 | (+) 36621 | -0.004356 |
|
||
| 7 2 1 2 | 9 4 2 1 | 25 85 | (-) 36621 | 0.006387 |
|
||
| 7 2 1 2 | 11 4 2 1 | 27 85 | (-) 36623 | 0.003765 |
|
||
| 7 2 1 2 | 6 6 2 1 | 22 87 | (-) 36846 | -0.007940 |
|
||
| 7 2 1 2 | 8 6 2 1 | 24 87 | (-) 36848 | -0.004176 |
|
||
| 7 2 1 2 | 10 6 2 1 | 26 87 | (+) 36850 | 0.003973 |
|
||
| 7 2 1 2 | 12 8 3 1 | 44 89 | (-) 37096 | -0.004083 |
|
||
| 7 2 1 2 | 15 8 3 1 | 47 89 | (-) 37099 | 0.004666 |
|
||
| 7 2 1 2 | 9 10 1 1 | 9 91 | (+) 37289 | 0.003682 |
|
||
| 7 2 1 2 | 9 10 1 1 | 9 91 | (-) 37289 | -0.003976 |
|
||
| 8 2 2 2 | 3 5 1 1 | 51 86 | (+) 36761 | 0.004555 |
|
||
| 8 2 2 2 | 4 5 1 1 | 52 86 | (+) 36762 | -0.007224 |
|
||
| 8 2 2 2 | 4 5 1 1 | 52 86 | (-) 36762 | 0.006043 |
|
||
| 8 2 2 2 | 7 5 1 1 | 55 86 | (+) 36765 | 0.006392 |
|
||
| 8 2 2 2 | 7 5 1 1 | 55 86 | (-) 36765 | -0.003997 |
|
||
| 5 2 3 2 | 3 2 1 1 | 59 83 | (-) 36427 | 0.008386 |
|
||
| 5 2 3 2 | 4 2 1 1 | 60 83 | (+) 36428 | 0.003937 |
|
||
| 5 2 3 2 | 4 2 1 1 | 60 83 | (-) 36428 | -0.012137 |
|
||
| 5 2 3 2 | 7 2 1 1 | 63 83 | (+) 36431 | -0.004394 |
|
||
| 5 2 3 2 | 7 2 1 1 | 63 83 | (-) 36431 | 0.008719 |
|
||
| 5 2 3 2 | 27 4 1 1 | 83 85 | (-) 36679 | 0.005685 |
|
||
| 5 2 3 2 | 22 5 1 1 | 78 86 | (+) 36788 | 0.005683 |
|
||
| 5 2 3 2 | 22 5 1 1 | 78 86 | (-) 36788 | -0.007057 |
|
||
| 5 2 3 2 | 24 5 1 1 | 80 86 | (-) 36790 | -0.004200 |
|
||
| 5 2 3 2 | 19 7 1 1 | 75 88 | (-) 37013 | -0.004022 |
|
||
| 3 2 5 2 | 2 2 1 1 | 86 83 | (+) 36454 | -0.012220 |
|
||
| 3 2 5 2 | 2 2 1 1 | 86 83 | (-) 36454 | 0.011769 |
|
||
| 3 2 5 2 | 3 2 1 1 | 87 83 | (+) 36455 | 0.003999 |
|
||
| 3 2 5 2 | 3 2 1 1 | 87 83 | (-) 36455 | -0.004219 |
|
||
| 3 2 5 2 | 4 2 1 1 | 88 83 | (+) 36456 | -0.005684 |
|
||
| 3 2 5 2 | 4 2 1 1 | 88 83 | (-) 36456 | 0.004685 |
|
||
| 3 2 5 2 | 2 2 2 1 | 101 83 | (-) 36469 | 0.015794 |
|
||
| 3 2 5 2 | 3 2 2 1 | 102 83 | (-) 36470 | -0.005889 |
|
||
| 3 2 5 2 | 4 2 2 1 | 103 83 | (-) 36471 | 0.006205 |
|
||
| 3 2 5 2 | 13 3 2 1 | 112 84 | (+) 36594 | -0.005902 |
|
||
| 3 2 5 2 | 13 3 2 1 | 112 84 | (-) 36594 | 0.003727 |
|
||
| 3 2 5 2 | 14 3 2 1 | 113 84 | (+) 36595 | 0.007678 |
|
||
| 3 2 5 2 | 14 3 2 1 | 113 84 | (-) 36595 | -0.003823 |
|
||
| 3 2 5 2 | 9 5 1 1 | 93 86 | (-) 36803 | -0.004703 |
|
||
| 3 2 5 2 | 1 9 2 1 | 100 90 | (-) 37266 | -0.003589 |
|
||
| 5 5 3 5 | 26 9 1 2 | 82 148 | (-) 43860 | -0.003802 |
|
||
| 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | 0.003789 |
|
||
| 8 1 1 2 | 8 20 2 1 | 16 65 | (-) 50682 | -0.003608 |
|
||
| 8 1 1 2 | 1 21 2 1 | 9 66 | (-) 50747 | 0.008878 |
|
||
| 7 1 2 2 | 8 20 1 1 | 32 65 | (+) 50698 | -0.003813 |
|
||
| 7 1 2 2 | 8 20 1 1 | 32 65 | (-) 50698 | 0.004373 |
|
||
| 6 1 3 2 | 8 18 1 1 | 48 63 | (+) 50570 | -0.004800 |
|
||
| 6 1 3 2 | 1 19 1 1 | 41 64 | (-) 50635 | -0.010771 |
|
||
| 6 1 3 2 | 2 19 1 1 | 42 64 | (+) 50636 | 0.004418 |
|
||
| 6 1 3 2 | 2 19 1 1 | 42 64 | (-) 50636 | 0.004399 |
|
||
| 6 1 3 2 | 3 19 1 1 | 43 64 | (+) 50637 | 0.003991 |
|
||
| 6 1 3 2 | 16 21 1 1 | 56 66 | (-) 50794 | -0.003633 |
|
||
| 6 1 3 2 | 9 22 1 1 | 49 67 | (-) 50859 | 0.006669 |
|
||
| 4 1 5 2 | 6 18 1 1 | 62 63 | (+) 50584 | 0.008181 |
|
||
| 4 1 5 2 | 7 18 1 1 | 63 63 | (+) 50585 | -0.007170 |
|
||
| 4 1 5 2 | 8 18 1 1 | 64 63 | (+) 50586 | 0.003938 |
|
||
| 4 1 5 2 | 8 18 1 1 | 64 63 | (-) 50586 | -0.004953 |
|
||
| 4 1 5 2 | 2 18 2 1 | 66 63 | (+) 50588 | 0.005809 |
|
||
| 4 1 5 2 | 3 18 2 1 | 67 63 | (+) 50589 | 0.008503 |
|
||
| 4 1 5 2 | 7 18 2 1 | 71 63 | (+) 50593 | -0.005023 |
|
||
| 4 1 5 2 | 8 18 2 1 | 72 63 | (+) 50594 | 0.005450 |
|
||
| 4 1 5 2 | 1 20 1 1 | 57 65 | (-) 50723 | 0.003690 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9877
|
||
|
||
|
||
Printed all single excitations greater than 0.199196
|
||
|
||
|
||
Printed all double excitations greater than 0.003583
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.5100 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3655 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4882 % / 1.1462 %
|
||
|
||
||T1||/||T2|| : 7.7577
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 57 | | 0.485545 |
|
||
| 5 3 | 2 1 | 58 | | 0.778040 |
|
||
| 5 3 | 3 1 | 59 | | -0.214152 |
|
||
| 7 1 | 2 3 | 34 | | 0.233662 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 14 2 1 | 34 67 | (-) 11254 | -0.031493 |
|
||
| 7 1 3 3 | 12 3 1 1 | 112 56 | (-) 9462 | -0.036350 |
|
||
| 4 1 5 2 | 6 18 1 1 | 62 63 | (+) 50584 | 0.031608 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9720
|
||
|
||
|
||
Printed all single excitations greater than 0.198359
|
||
|
||
|
||
Printed all double excitations greater than 0.025569
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 49532
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 25
|
||
Start vector guessed from diagonal
|
||
... selected element no. 41
|
||
Start vector guessed from diagonal
|
||
... selected element no. 26
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2576701025 7.0115601575
|
||
2 0.2833503229 7.7103545013
|
||
3 0.7712041922 20.9855335788
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.149597901427569
|
||
@@ 8 2 -109.123917681032751
|
||
@@ 8 3 -108.636063811670496
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0116 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6963 %
|
||
|
||
Double Excitation Contribution : 2.3037 %
|
||
|
||
||T1||/||T2|| : 6.5121
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 41 | | 0.689121 |
|
||
| 7 2 | 1 1 | 25 | | -0.689120 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 4 3 1 | 5 8 1 3 | 105 24 | 4015 | 0.011193 |
|
||
| 7 4 3 1 | 6 8 1 3 | 106 24 | 4016 | 0.012345 |
|
||
| 7 4 3 1 | 7 8 1 3 | 107 24 | 4017 | 0.010130 |
|
||
| 1 4 5 1 | 4 8 1 3 | 120 24 | 4030 | -0.011194 |
|
||
| 1 4 5 1 | 5 8 1 3 | 121 24 | 4031 | -0.012345 |
|
||
| 1 4 5 1 | 6 8 1 3 | 122 24 | 4032 | -0.010130 |
|
||
| 5 3 1 2 | 6 1 1 1 | 6 25 | 4086 | -0.006534 |
|
||
| 5 3 1 2 | 21 1 1 1 | 21 25 | 4101 | 0.006534 |
|
||
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | 0.010355 |
|
||
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | 0.008284 |
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | -0.009653 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | -0.008306 |
|
||
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.008282 |
|
||
| 1 3 5 2 | 2 1 2 1 | 145 25 | 4225 | 0.006118 |
|
||
| 1 3 5 2 | 4 1 2 1 | 147 25 | 4227 | 0.006530 |
|
||
| 1 3 5 2 | 17 1 2 1 | 160 25 | 4240 | -0.006118 |
|
||
| 1 3 5 2 | 19 1 2 1 | 162 25 | 4242 | -0.006530 |
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | -0.024609 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | -0.019143 |
|
||
| 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.016520 |
|
||
| 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | 0.008230 |
|
||
| 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | 0.008791 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.020821 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | 0.023301 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.016744 |
|
||
| 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | 0.008230 |
|
||
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | -0.009144 |
|
||
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | 0.008480 |
|
||
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | 0.006496 |
|
||
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.008284 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | -0.020820 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | -0.023300 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.016745 |
|
||
| 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | -0.008230 |
|
||
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | 0.009144 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.024610 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | 0.019143 |
|
||
| 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.016520 |
|
||
| 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | -0.008230 |
|
||
| 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | -0.008791 |
|
||
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | -0.008478 |
|
||
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | -0.006495 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | 0.009652 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | 0.008306 |
|
||
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | -0.010355 |
|
||
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | -0.008284 |
|
||
| 5 8 1 5 | 5 6 1 1 | 5 60 | 10035 | 0.006153 |
|
||
| 5 8 1 5 | 20 6 1 1 | 20 60 | 10050 | -0.006154 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | 0.007571 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.017986 |
|
||
| 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | 0.010761 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.017987 |
|
||
| 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | -0.010761 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.008031 |
|
||
| 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | -0.009640 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | 0.008055 |
|
||
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | -0.008056 |
|
||
| 5 4 2 2 | 14 4 1 1 | 62 49 | 17434 | 0.008297 |
|
||
| 5 4 2 2 | 24 4 1 1 | 72 49 | 17444 | -0.008297 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.017755 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | -0.017755 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | -0.012668 |
|
||
| 2 1 5 3 | 15 3 1 1 | 99 56 | 18269 | -0.012668 |
|
||
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | 0.006177 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | -0.007571 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.017987 |
|
||
| 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | -0.010761 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.017987 |
|
||
| 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | -0.010761 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | -0.008056 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | -0.008029 |
|
||
| 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | 0.009640 |
|
||
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | -0.008055 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | 0.017756 |
|
||
| 7 1 1 2 | 16 12 3 1 | 48 57 | 31100 | -0.008297 |
|
||
| 5 1 3 2 | 17 12 1 1 | 73 57 | 31125 | -0.008297 |
|
||
| 5 1 3 2 | 27 19 1 1 | 83 64 | 31933 | -0.012668 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | 0.012668 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.017755 |
|
||
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | -0.006177 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.008283 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | -0.006074 |
|
||
| 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | -0.008230 |
|
||
| 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | 0.010180 |
|
||
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | 0.006877 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | 0.010883 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | 0.006855 |
|
||
| 6 1 3 1 | 5 4 1 3 | 45 58 | 41585 | -0.006519 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.008479 |
|
||
| 6 1 3 1 | 12 4 1 3 | 52 58 | 41592 | -0.006495 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | 0.006656 |
|
||
| 6 1 3 1 | 15 5 1 3 | 55 59 | 41667 | -0.006489 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | -0.010231 |
|
||
| 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | 0.008230 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.007090 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.008283 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | 0.010232 |
|
||
| 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | -0.008230 |
|
||
| 6 2 3 2 | 13 14 1 1 | 53 95 | 44257 | 0.006520 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.008479 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | 0.006074 |
|
||
| 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | 0.008230 |
|
||
| 4 2 5 2 | 4 14 1 1 | 60 95 | 44264 | -0.006495 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | -0.006655 |
|
||
| 4 2 5 2 | 7 15 1 1 | 63 96 | 44339 | 0.006488 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | -0.010881 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | -0.006856 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.007090 |
|
||
| 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | -0.010178 |
|
||
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | -0.006878 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9819
|
||
|
||
Printed all single excitations greater than 0.197683
|
||
|
||
Printed all double excitations greater than 0.006071
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.7104 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2572 %
|
||
|
||
Double Excitation Contribution : 2.7428 %
|
||
|
||
||T1||/||T2|| : 5.9547
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 41 | | 0.689410 |
|
||
| 7 2 | 1 1 | 25 | | 0.689411 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.038479 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.038479 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9765
|
||
|
||
Printed all single excitations greater than 0.197238
|
||
|
||
Printed all double excitations greater than 0.033123
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.9855 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8833 %
|
||
|
||
Double Excitation Contribution : 5.1167 %
|
||
|
||
||T1||/||T2|| : 4.3062
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 2 1 | 42 | | 0.678287 |
|
||
| 7 2 | 2 1 | 26 | | 0.678366 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | -0.055169 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.064414 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | -0.064422 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.055160 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9668
|
||
|
||
Printed all single excitations greater than 0.194816
|
||
|
||
Printed all double excitations greater than 0.045240
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 98992
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 25
|
||
Start vector guessed from diagonal
|
||
... selected element no. 41
|
||
Start vector guessed from diagonal
|
||
... selected element no. 26
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2186651300 5.9501808661
|
||
2 0.2556611128 6.9568927675
|
||
3 0.7666152952 20.8606633384
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.188602873877457
|
||
@@ 8 2 -109.151606891105089
|
||
@@ 8 3 -108.640652708710405
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9502 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3543 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1572 % / 0.4885 %
|
||
|
||
||T1||/||T2|| : 12.4045
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 41 | | 0.692042 |
|
||
| 7 2 | 1 1 | 25 | | 0.692030 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 4 3 1 | 5 8 1 3 | 105 24 | (-) 4015 | -0.005606 |
|
||
| 7 4 3 1 | 6 8 1 3 | 106 24 | (-) 4016 | -0.006027 |
|
||
| 7 4 3 1 | 7 8 1 3 | 107 24 | (-) 4017 | -0.005087 |
|
||
| 1 4 5 1 | 4 8 1 3 | 120 24 | (-) 4030 | -0.005606 |
|
||
| 1 4 5 1 | 5 8 1 3 | 121 24 | (-) 4031 | -0.006027 |
|
||
| 1 4 5 1 | 6 8 1 3 | 122 24 | (-) 4032 | -0.005087 |
|
||
| 5 3 1 2 | 25 12 1 1 | 25 36 | (-) 5975 | -0.003842 |
|
||
| 5 3 1 2 | 27 12 1 1 | 27 36 | (-) 5977 | -0.003355 |
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | -0.005042 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.004207 |
|
||
| 1 3 5 2 | 4 1 2 1 | 147 25 | (-) 4227 | -0.003266 |
|
||
| 1 3 5 2 | 19 1 2 1 | 162 25 | (-) 4242 | -0.003266 |
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.010303 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | 0.008830 |
|
||
| 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | 0.007525 |
|
||
| 1 3 5 2 | 13 11 1 1 | 129 35 | (-) 5909 | -0.003752 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.012375 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | 0.010281 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.008703 |
|
||
| 1 3 5 2 | 1 11 2 1 | 144 35 | (-) 5924 | -0.004646 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.010240 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.012373 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | 0.007386 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.010281 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.007384 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.008703 |
|
||
| 5 2 1 3 | 3 3 3 1 | 59 42 | (-) 7029 | -0.004645 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.010305 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | 0.008831 |
|
||
| 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | 0.007525 |
|
||
| 5 2 1 3 | 18 3 3 1 | 74 42 | (-) 7044 | -0.003752 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | -0.005042 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.004207 |
|
||
| 1 2 5 3 | 24 3 1 1 | 140 42 | (-) 7110 | -0.003841 |
|
||
| 1 2 5 3 | 26 3 1 1 | 142 42 | (-) 7112 | -0.003355 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.003696 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.008429 |
|
||
| 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.005207 |
|
||
| 6 3 1 1 | 10 2 2 2 | 26 17 | (-) 13750 | 0.003480 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.003831 |
|
||
| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | 0.004650 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.003563 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.007437 |
|
||
| 6 4 1 2 | 15 4 3 1 | 47 49 | (+) 17419 | 0.004375 |
|
||
| 6 4 1 2 | 16 4 3 1 | 48 49 | (+) 17420 | 0.006990 |
|
||
| 6 4 1 2 | 14 5 3 1 | 46 50 | (+) 17532 | -0.003498 |
|
||
| 5 4 2 2 | 2 3 1 1 | 50 48 | (+) 17308 | -0.003263 |
|
||
| 5 4 2 2 | 1 4 1 1 | 49 49 | (+) 17421 | 0.004398 |
|
||
| 5 4 2 2 | 3 4 1 1 | 51 49 | (+) 17423 | -0.003496 |
|
||
| 5 4 2 2 | 24 4 1 1 | 72 49 | (-) 17444 | -0.004066 |
|
||
| 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | -0.003288 |
|
||
| 2 4 5 2 | 14 4 2 1 | 113 49 | (+) 17485 | -0.003984 |
|
||
| 2 4 5 2 | 14 4 2 1 | 113 49 | (-) 17485 | 0.005848 |
|
||
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | -0.004476 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.004425 |
|
||
| 6 1 1 3 | 2 23 2 1 | 18 76 | (-) 20468 | -0.003229 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.008190 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.006118 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.003696 |
|
||
| 7 2 1 1 | 2 2 2 2 | 18 17 | (-) 26510 | 0.003480 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.008429 |
|
||
| 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.005207 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.003563 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.003830 |
|
||
| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | 0.004649 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.008190 |
|
||
| 7 1 1 2 | 2 11 3 1 | 34 56 | (+) 30972 | -0.003264 |
|
||
| 7 1 1 2 | 15 12 2 1 | 31 57 | (+) 31083 | 0.004375 |
|
||
| 7 1 1 2 | 16 12 2 1 | 32 57 | (+) 31084 | 0.006990 |
|
||
| 7 1 1 2 | 1 12 3 1 | 33 57 | (+) 31085 | 0.004398 |
|
||
| 7 1 1 2 | 3 12 3 1 | 35 57 | (+) 31087 | -0.003496 |
|
||
| 7 1 1 2 | 16 12 3 1 | 48 57 | (-) 31100 | 0.004066 |
|
||
| 7 1 1 2 | 14 13 2 1 | 30 58 | (+) 31196 | -0.003499 |
|
||
| 5 1 3 2 | 10 3 1 1 | 66 48 | (-) 30092 | 0.003229 |
|
||
| 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | 0.003288 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.006118 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.007437 |
|
||
| 3 1 5 2 | 13 12 1 1 | 97 57 | (+) 31149 | -0.003984 |
|
||
| 3 1 5 2 | 13 12 1 1 | 97 57 | (-) 31149 | 0.005848 |
|
||
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | -0.004476 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.004425 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.004626 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.004078 |
|
||
| 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.004075 |
|
||
| 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | 0.003616 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | 0.005177 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.003317 |
|
||
| 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | -0.003232 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.004163 |
|
||
| 6 1 3 1 | 12 4 1 3 | 52 58 | (-) 41592 | -0.003229 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.003875 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.003516 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.003337 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.004626 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.004079 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.003873 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.003516 |
|
||
| 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | -0.003232 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.004163 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.010241 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | -0.007387 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.007384 |
|
||
| 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.004075 |
|
||
| 4 2 5 2 | 4 14 1 1 | 60 95 | (-) 44264 | 0.003229 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | 0.005177 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.003317 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.003337 |
|
||
| 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | 0.003617 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9805
|
||
|
||
|
||
Printed all single excitations greater than 0.199353
|
||
|
||
|
||
Printed all double excitations greater than 0.003214
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9569 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1537 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1909 % / 0.6554 %
|
||
|
||
||T1||/||T2|| : 10.8241
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 41 | | -0.694108 |
|
||
| 7 2 | 1 1 | 25 | | 0.694118 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | 0.019149 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.019149 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9820
|
||
|
||
|
||
Printed all single excitations greater than 0.199152
|
||
|
||
|
||
Printed all double excitations greater than 0.018399
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.8607 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5402 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3349 % / 1.1249 %
|
||
|
||
||T1||/||T2|| : 8.2160
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 2 1 | 42 | | 0.687089 |
|
||
| 7 2 | 2 1 | 26 | | 0.687057 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | -0.028230 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | -0.028231 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9725
|
||
|
||
|
||
Printed all single excitations greater than 0.198535
|
||
|
||
|
||
Printed all double excitations greater than 0.024164
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 167
|
||
Number of t2 amplitudes : 59442
|
||
Total number of amplitudes in ccsd : 59609
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -109.4072680038902519
|
||
Iter. 1: Coupled cluster CCSD energy : -109.2917249778819553
|
||
Iter. 2: Coupled cluster CCSD energy : -109.3311631742832191
|
||
Iter. 3: Coupled cluster CCSD energy : -109.3353624260968218
|
||
Iter. 4: Coupled cluster CCSD energy : -109.3385248904953926
|
||
Iter. 5: Coupled cluster CCSD energy : -109.3392424311229689
|
||
Iter. 6: Coupled cluster CCSD energy : -109.3393882413203215
|
||
Iter. 7: Coupled cluster CCSD energy : -109.3394305440618552
|
||
Iter. 8: Coupled cluster CCSD energy : -109.3394407536015223
|
||
Iter. 9: Coupled cluster CCSD energy : -109.3394407667855290
|
||
Iter. 10: Coupled cluster CCSD energy : -109.3394411474318986
|
||
Iter. 11: Coupled cluster CCSD energy : -109.3394410921078901
|
||
Iter. 12: Coupled cluster CCSD energy : -109.3394412050397051
|
||
Iter. 13: Coupled cluster CCSD energy : -109.3394411591066415
|
||
Iter. 14: Coupled cluster CCSD energy : -109.3394411914681115
|
||
Iter. 15: Coupled cluster CCSD energy : -109.3394411889209152
|
||
|
||
CCSD energy converged to within 0.10D-07 is -109.339441188921
|
||
Final 2-norm of the CC vector function: 4.21103304D-08
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.8138174922
|
||
|
||
Total RSTAR energy: -109.4072680039
|
||
|
||
Total CCSD energy: -109.3394411889
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating singlet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
E-intermediates calculated
|
||
Fock-intermediate calculated
|
||
Gamma-intermediate calculated
|
||
BF-intermediate calculated
|
||
C-intermediate calculated
|
||
D-intermediate calculated
|
||
|
||
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating triplet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
Triplet D and CD intermediate calculated
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
||
* *
|
||
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
|
||
+---------------------------+
|
||
! CCSD Excitation Energies !
|
||
+---------------------------+
|
||
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 59609
|
||
Converging for 3 roots.
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4396593682 11.9637399904
|
||
2 0.5608178861 15.2606309700
|
||
3 0.5669903505 15.4285922710
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.899781820692581
|
||
@@ 1 2 -108.778623302837957
|
||
@@ 1 3 -108.772450838414130
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9637 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.0764 %
|
||
|
||
Double Excitation Contribution : 97.9236 %
|
||
|
||
||T1||/||T2|| : 0.1456
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.034440 |
|
||
| 2 2 | 1 1 | 82 | | -0.085569 |
|
||
| 3 3 | 1 1 | 97 | | -0.085569 |
|
||
| 5 5 | 1 2 | 140 | | 0.034875 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.375710 |
|
||
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.375710 |
|
||
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | -0.750111 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9285
|
||
|
||
Printed all single excitations greater than 0.028819
|
||
|
||
Printed all double excitations greater than 0.197913
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2606 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.5348 %
|
||
|
||
Double Excitation Contribution : 7.4652 %
|
||
|
||
||T1||/||T2|| : 3.5207
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.942158 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.086418 |
|
||
| 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.086418 |
|
||
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | 0.061204 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9520
|
||
|
||
Printed all single excitations greater than 0.192390
|
||
|
||
Printed all double excitations greater than 0.054645
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4286 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 45.1883 %
|
||
|
||
Double Excitation Contribution : 54.8117 %
|
||
|
||
||T1||/||T2|| : 0.9080
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 82 | | -0.462049 |
|
||
| 3 3 | 1 1 | 97 | | 0.462049 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.446006 |
|
||
| 6 6 2 2 | 2 1 1 1 | 86 85 | 32909 | 0.153674 |
|
||
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.446006 |
|
||
| 7 7 3 3 | 2 1 1 1 | 102 101 | 34421 | -0.153674 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9338
|
||
|
||
Printed all single excitations greater than 0.134444
|
||
|
||
Printed all double excitations greater than 0.148070
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 119051
|
||
Converging for 3 roots.
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4385507292 11.9335723877
|
||
2 0.5349667236 14.5571850561
|
||
3 0.6007714382 16.3478224264
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.900890459723840
|
||
@@ 1 2 -108.804474465297247
|
||
@@ 1 3 -108.738669750749665
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9336 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.6987 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0839 % / 99.2174 %
|
||
|
||
||T1||/||T2|| : 0.0839
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 82 | | -0.054411 |
|
||
| 3 3 | 1 1 | 97 | | 0.054411 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 3 2 | 1 1 1 1 | 41 25 | (-) 57659 | -0.960268 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9633
|
||
|
||
|
||
Printed all single excitations greater than 0.016718
|
||
|
||
|
||
Printed all double excitations greater than 0.199300
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5572 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3697 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3552 % / 1.2751 %
|
||
|
||
||T1||/||T2|| : 7.7677
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.962192 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 5 1 | 1 2 2 3 | 144 58 | (-) 39523 | 0.026791 |
|
||
| 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.043308 |
|
||
| 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.043308 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9645
|
||
|
||
|
||
Printed all single excitations greater than 0.198363
|
||
|
||
|
||
Printed all double excitations greater than 0.025537
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3478 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.0534 %
|
||
|
||
Double Excitation Contribution (+/-): 1.0129 % / 14.9337 %
|
||
|
||
||T1||/||T2|| : 2.2959
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 82 | | 0.639198 |
|
||
| 3 3 | 1 1 | 97 | | -0.639198 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 2 | 1 1 1 1 | 101 85 | (-) 34304 | 0.359769 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9729
|
||
|
||
|
||
Printed all single excitations greater than 0.183361
|
||
|
||
|
||
Printed all double excitations greater than 0.079866
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54244
|
||
Converging for 3 roots.
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4371060739 11.8942613172
|
||
2 0.5544803862 15.0881788260
|
||
3 0.5840973229 15.8940966695
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.902335115029715
|
||
@@ 2 2 -108.784960802712860
|
||
@@ 2 3 -108.755343866017768
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8943 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 65.3387 %
|
||
|
||
Double Excitation Contribution : 34.6613 %
|
||
|
||
||T1||/||T2|| : 1.3730
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 97 | | 0.789577 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.432984 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.169694 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.259670 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9524
|
||
|
||
Printed all single excitations greater than 0.161665
|
||
|
||
Printed all double excitations greater than 0.117748
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.0882 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1362 %
|
||
|
||
Double Excitation Contribution : 4.8638 %
|
||
|
||
||T1||/||T2|| : 4.4227
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 46 | | 0.965931 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.061829 |
|
||
| 6 5 1 1 | 5 17 3 3 | 37 73 | 34789 | -0.050667 |
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.046933 |
|
||
| 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.059452 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9722
|
||
|
||
Printed all single excitations greater than 0.195076
|
||
|
||
Printed all double excitations greater than 0.044108
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8941 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 31.1106 %
|
||
|
||
Double Excitation Contribution : 68.8894 %
|
||
|
||
||T1||/||T2|| : 0.6720
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 31 | | -0.173579 |
|
||
| 6 5 | 1 2 | 97 | | 0.516557 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.415656 |
|
||
| 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.254508 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | -0.596029 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9433
|
||
|
||
Printed all single excitations greater than 0.111554
|
||
|
||
Printed all double excitations greater than 0.165999
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108376
|
||
Converging for 3 roots.
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3788725589 10.3096467670
|
||
2 0.4934685876 13.4279633338
|
||
3 0.5357783118 14.5792694932
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.960568630014123
|
||
@@ 2 2 -108.845972601282838
|
||
@@ 2 3 -108.803662877141420
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.3096 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5701 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1627 % / 3.2672 %
|
||
|
||
||T1||/||T2|| : 5.3061
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 97 | | 0.962489 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 10 21 2 2 | 26 49 | (-) 32042 | 0.038581 |
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.048335 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.106016 |
|
||
| 2 5 5 1 | 1 25 1 1 | 85 25 | (-) 29365 | -0.041603 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.071105 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9738
|
||
|
||
|
||
Printed all single excitations greater than 0.196540
|
||
|
||
|
||
Printed all double excitations greater than 0.037040
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.4280 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 8.7200 %
|
||
|
||
Double Excitation Contribution (+/-): 12.4049 % / 78.8751 %
|
||
|
||
||T1||/||T2|| : 0.3091
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 46 | | -0.141935 |
|
||
| 2 1 | 1 3 | 31 | | 0.233248 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.582816 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.335822 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.615084 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9515
|
||
|
||
|
||
Printed all single excitations greater than 0.059059
|
||
|
||
|
||
Printed all double excitations greater than 0.191081
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5793 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4409 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3349 % / 1.2242 %
|
||
|
||
||T1||/||T2|| : 7.9460
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 46 | | 0.970215 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.031001 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.038302 |
|
||
| 7 7 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.043037 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9724
|
||
|
||
|
||
Printed all single excitations greater than 0.198435
|
||
|
||
|
||
Printed all double excitations greater than 0.024973
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54244
|
||
Converging for 3 roots.
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4371060739 11.8942613172
|
||
2 0.5544803862 15.0881788260
|
||
3 0.5840973229 15.8940966695
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.902335115029700
|
||
@@ 3 2 -108.784960802712860
|
||
@@ 3 3 -108.755343866017768
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8943 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 65.3387 %
|
||
|
||
Double Excitation Contribution : 34.6613 %
|
||
|
||
||T1||/||T2|| : 1.3730
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 97 | | 0.789577 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.169694 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.432984 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.259670 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9524
|
||
|
||
Printed all single excitations greater than 0.161665
|
||
|
||
Printed all double excitations greater than 0.117748
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.0882 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1362 %
|
||
|
||
Double Excitation Contribution : 4.8638 %
|
||
|
||
||T1||/||T2|| : 4.4227
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 54 | | 0.965931 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.061829 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.046933 |
|
||
| 7 6 1 2 | 13 1 3 1 | 45 85 | 36165 | -0.050667 |
|
||
| 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | 0.059452 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9722
|
||
|
||
Printed all single excitations greater than 0.195076
|
||
|
||
Printed all double excitations greater than 0.044108
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8941 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 31.1106 %
|
||
|
||
Double Excitation Contribution : 68.8894 %
|
||
|
||
||T1||/||T2|| : 0.6720
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 31 | | -0.173579 |
|
||
| 7 5 | 1 2 | 97 | | 0.516557 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | -0.415656 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.596029 |
|
||
| 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | 0.254508 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9433
|
||
|
||
Printed all single excitations greater than 0.111554
|
||
|
||
Printed all double excitations greater than 0.165999
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108376
|
||
Converging for 3 roots.
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3788725589 10.3096467670
|
||
2 0.4934685876 13.4279633338
|
||
3 0.5357783118 14.5792694932
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.960568630014123
|
||
@@ 3 2 -108.845972601282838
|
||
@@ 3 3 -108.803662877141420
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.3096 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5701 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1627 % / 3.2672 %
|
||
|
||
||T1||/||T2|| : 5.3061
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 97 | | 0.962489 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 10 21 2 2 | 26 49 | (-) 32042 | 0.038581 |
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.106016 |
|
||
| 5 5 3 1 | 13 25 1 1 | 69 25 | (-) 29349 | -0.041603 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.048335 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.071105 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9738
|
||
|
||
|
||
Printed all single excitations greater than 0.196540
|
||
|
||
|
||
Printed all double excitations greater than 0.037040
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.4280 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 8.7200 %
|
||
|
||
Double Excitation Contribution (+/-): 12.4049 % / 78.8751 %
|
||
|
||
||T1||/||T2|| : 0.3091
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 54 | | -0.141935 |
|
||
| 3 1 | 1 3 | 31 | | 0.233248 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.582816 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.335822 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.615084 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9515
|
||
|
||
|
||
Printed all single excitations greater than 0.059059
|
||
|
||
|
||
Printed all double excitations greater than 0.191081
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5793 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4409 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3349 % / 1.2242 %
|
||
|
||
||T1||/||T2|| : 7.9460
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 54 | | 0.970215 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.038302 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.031001 |
|
||
| 4 5 5 2 | 1 16 1 1 | 57 64 | (-) 50517 | -0.043037 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9724
|
||
|
||
|
||
Printed all single excitations greater than 0.198435
|
||
|
||
|
||
Printed all double excitations greater than 0.024973
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 49540
|
||
Converging for 3 roots.
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5005881911 13.6216975989
|
||
2 0.5669899066 15.4285801926
|
||
3 0.5815545420 15.8249040807
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.838852997822727
|
||
@@ 4 2 -108.772451282287889
|
||
@@ 4 3 -108.757886646948563
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6217 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0325 %
|
||
|
||
Double Excitation Contribution : 99.9675 %
|
||
|
||
||T1||/||T2|| : 0.0180
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 4 1 | 43 | | 0.012166 |
|
||
| 2 3 | 11 1 | 50 | | 0.003660 |
|
||
| 3 2 | 4 1 | 28 | | -0.012167 |
|
||
| 3 2 | 11 1 | 35 | | -0.003660 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.485034 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.485030 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.485031 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.485034 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9702
|
||
|
||
Printed all single excitations greater than 0.003607
|
||
|
||
Printed all double excitations greater than 0.199967
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4286 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 31.2853 %
|
||
|
||
Double Excitation Contribution : 68.7147 %
|
||
|
||
||T1||/||T2|| : 0.6748
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 40 | | 0.384455 |
|
||
| 3 2 | 1 1 | 25 | | 0.384455 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.477438 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.264777 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.477438 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.264777 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9443
|
||
|
||
Printed all single excitations greater than 0.111867
|
||
|
||
Printed all double excitations greater than 0.165789
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8249 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.6730 %
|
||
|
||
Double Excitation Contribution : 99.3270 %
|
||
|
||
||T1||/||T2|| : 0.0823
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 40 | | 0.055806 |
|
||
| 3 2 | 1 1 | 25 | | 0.055806 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.381283 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.567626 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | -0.381284 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.567626 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9702
|
||
|
||
Printed all single excitations greater than 0.016407
|
||
|
||
Printed all double excitations greater than 0.199326
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 99010
|
||
Converging for 3 roots.
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4385505758 11.9335682134
|
||
2 0.4968666503 13.5204293215
|
||
3 0.5880051696 16.0004345885
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.900890613127700
|
||
@@ 4 2 -108.842574538653651
|
||
@@ 4 3 -108.751436019280490
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9336 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.6987 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0839 % / 99.2175 %
|
||
|
||
||T1||/||T2|| : 0.0839
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 40 | | -0.054409 |
|
||
| 3 2 | 1 1 | 25 | | -0.054409 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.487765 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.472502 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.487765 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.472502 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9635
|
||
|
||
|
||
Printed all single excitations greater than 0.016717
|
||
|
||
|
||
Printed all double excitations greater than 0.199300
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.5204 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.8566 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2084 % / 95.9349 %
|
||
|
||
||T1||/||T2|| : 0.2003
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 40 | | 0.132904 |
|
||
| 3 2 | 1 1 | 25 | | -0.132904 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.497070 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.449144 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.497070 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.449144 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9659
|
||
|
||
|
||
Printed all single excitations greater than 0.039277
|
||
|
||
|
||
Printed all double excitations greater than 0.196105
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0004 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 64.0444 %
|
||
|
||
Double Excitation Contribution (+/-): 1.7655 % / 34.1901 %
|
||
|
||
||T1||/||T2|| : 1.3346
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 40 | | -0.553191 |
|
||
| 3 2 | 1 1 | 25 | | 0.553192 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 3 3 | 33 33 | (-) 27915 | 0.199520 |
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.223656 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.287517 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.223656 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.287517 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9577
|
||
|
||
|
||
Printed all single excitations greater than 0.160056
|
||
|
||
|
||
Printed all double excitations greater than 0.119926
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 59136
|
||
Converging for 3 roots.
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2406521209 6.5484773218
|
||
2 0.4116097118 11.2004700137
|
||
3 0.5669269815 15.4268679115
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.098789068056234
|
||
@@ 5 2 -108.927831477071607
|
||
@@ 5 3 -108.772514207460191
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5485 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8069 %
|
||
|
||
Double Excitation Contribution : 4.1931 %
|
||
|
||
||T1||/||T2|| : 4.7800
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 85 | | -0.683117 |
|
||
| 7 3 | 1 1 | 101 | | 0.683117 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 1 3 1 1 | 1 84 | 14111 | -0.045108 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | 14110 | -0.045788 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | 16797 | 0.045788 |
|
||
| 1 3 5 3 | 22 3 1 1 | 138 99 | 16798 | 0.045108 |
|
||
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | -0.046687 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | -0.051583 |
|
||
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | 0.046687 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.051583 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9753
|
||
|
||
Printed all single excitations greater than 0.195762
|
||
|
||
Printed all double excitations greater than 0.040954
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2005 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0955 %
|
||
|
||
Double Excitation Contribution : 3.9045 %
|
||
|
||
||T1||/||T2|| : 4.9610
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 57 | | -0.319664 |
|
||
| 5 1 | 2 3 | 58 | | 0.380843 |
|
||
| 5 1 | 3 3 | 59 | | -0.220921 |
|
||
| 6 2 | 1 1 | 85 | | 0.567659 |
|
||
| 7 3 | 1 1 | 101 | | 0.567659 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.049072 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.049072 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9723
|
||
|
||
Printed all single excitations greater than 0.196057
|
||
|
||
Printed all double excitations greater than 0.039520
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4269 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2347 %
|
||
|
||
Double Excitation Contribution : 5.7653 %
|
||
|
||
||T1||/||T2|| : 4.0429
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 57 | | 0.897614 |
|
||
| 6 2 | 1 1 | 85 | | 0.200647 |
|
||
| 7 3 | 1 1 | 101 | | 0.200647 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.058412 |
|
||
| 1 1 5 1 | 23 3 1 3 | 139 57 | 9659 | -0.058931 |
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.076037 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.076037 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9511
|
||
|
||
Printed all single excitations greater than 0.194149
|
||
|
||
Printed all double excitations greater than 0.048022
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 118102
|
||
Converging for 3 roots.
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1205158976 3.2794043941
|
||
2 0.1743600747 4.7445789832
|
||
3 0.4829253231 13.1410665125
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.218925291280058
|
||
@@ 5 2 -109.165081114234624
|
||
@@ 5 3 -108.856515865787287
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.2794 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4030 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1718 % / 0.4252 %
|
||
|
||
||T1||/||T2|| : 12.9040
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 85 | | 0.688132 |
|
||
| 7 3 | 1 1 | 101 | | 0.688132 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | -0.004852 |
|
||
| 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | -0.005468 |
|
||
| 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | -0.004592 |
|
||
| 5 1 1 1 | 18 6 3 3 | 74 60 | (-) 10104 | -0.003117 |
|
||
| 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | -0.004852 |
|
||
| 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | -0.005468 |
|
||
| 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | -0.004592 |
|
||
| 6 1 2 1 | 5 6 1 3 | 89 60 | (-) 10119 | -0.003117 |
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.003908 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.005367 |
|
||
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.003360 |
|
||
| 5 2 1 2 | 3 3 3 1 | 59 84 | (-) 14169 | -0.003273 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003884 |
|
||
| 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | -0.003149 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.007908 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.003712 |
|
||
| 5 3 1 3 | 11 4 1 1 | 11 100 | (-) 16841 | -0.003273 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.003884 |
|
||
| 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | -0.003149 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.003712 |
|
||
| 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | -0.003611 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.006969 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.005367 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.009749 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.006210 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.003360 |
|
||
| 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | -0.004128 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.007908 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.003908 |
|
||
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | -0.006701 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.005054 |
|
||
| 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | -0.003104 |
|
||
| 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | -0.003104 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.004137 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.009960 |
|
||
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.004080 |
|
||
| 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | -0.003321 |
|
||
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.005818 |
|
||
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.009960 |
|
||
| 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.005818 |
|
||
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.005409 |
|
||
| 6 2 1 1 | 11 3 1 3 | 11 33 | (-) 32049 | -0.003548 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004303 |
|
||
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.003106 |
|
||
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | 0.003849 |
|
||
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.005533 |
|
||
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.003626 |
|
||
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | -0.003639 |
|
||
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.005409 |
|
||
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003561 |
|
||
| 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | -0.003548 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.010344 |
|
||
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.003468 |
|
||
| 6 1 1 2 | 15 4 3 1 | 47 49 | (+) 33909 | 0.003137 |
|
||
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | 0.005994 |
|
||
| 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | 0.003635 |
|
||
| 5 1 2 2 | 3 4 1 1 | 51 49 | (+) 33913 | -0.003118 |
|
||
| 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | 0.006749 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.005847 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.010223 |
|
||
| 2 1 5 2 | 15 11 1 1 | 99 56 | (-) 34759 | 0.006968 |
|
||
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006566 |
|
||
| 6 4 1 3 | 16 4 1 1 | 16 76 | (+) 36956 | -0.003132 |
|
||
| 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | -0.003848 |
|
||
| 6 4 1 3 | 14 5 1 1 | 14 77 | (+) 37068 | -0.003569 |
|
||
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.010223 |
|
||
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | 0.006968 |
|
||
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | -0.003325 |
|
||
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.003755 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.004137 |
|
||
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.009960 |
|
||
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.005818 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.009960 |
|
||
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.004080 |
|
||
| 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | -0.003321 |
|
||
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.005818 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.004303 |
|
||
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.003106 |
|
||
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | 0.003849 |
|
||
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.005533 |
|
||
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.005409 |
|
||
| 3 3 5 1 | 14 2 1 3 | 98 32 | (-) 44790 | -0.003548 |
|
||
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.003626 |
|
||
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | -0.003639 |
|
||
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.005409 |
|
||
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003561 |
|
||
| 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | 0.003548 |
|
||
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.010223 |
|
||
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | 0.006968 |
|
||
| 7 1 1 3 | 15 4 2 1 | 31 57 | (+) 47573 | 0.003137 |
|
||
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | 0.005994 |
|
||
| 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | 0.003635 |
|
||
| 7 1 1 3 | 3 4 3 1 | 35 57 | (+) 47577 | -0.003118 |
|
||
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006566 |
|
||
| 7 1 1 3 | 12 6 3 1 | 44 59 | (+) 47814 | 0.003132 |
|
||
| 7 1 1 3 | 16 11 2 1 | 32 64 | (+) 48372 | 0.003848 |
|
||
| 7 1 1 3 | 2 11 3 1 | 34 64 | (+) 48374 | 0.003569 |
|
||
| 5 1 3 3 | 27 11 1 1 | 83 64 | (-) 48423 | -0.006968 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.010344 |
|
||
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.003468 |
|
||
| 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | 0.006749 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | -0.005847 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.010223 |
|
||
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | -0.003325 |
|
||
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.003755 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.006969 |
|
||
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.009749 |
|
||
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.006210 |
|
||
| 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | 0.004128 |
|
||
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | 0.006701 |
|
||
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.005054 |
|
||
| 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | 0.003611 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9749
|
||
|
||
|
||
Printed all single excitations greater than 0.199402
|
||
|
||
|
||
Printed all double excitations greater than 0.003091
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7446 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3197 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0968 % / 0.5835 %
|
||
|
||
||T1||/||T2|| : 12.0828
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 85 | | 0.691424 |
|
||
| 7 3 | 1 1 | 101 | | -0.691424 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | -0.004959 |
|
||
| 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | -0.005474 |
|
||
| 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | -0.004609 |
|
||
| 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | 0.004959 |
|
||
| 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | 0.005474 |
|
||
| 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | 0.004609 |
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.003429 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.012915 |
|
||
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | -0.014193 |
|
||
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.009727 |
|
||
| 5 2 1 2 | 19 3 1 1 | 19 84 | (-) 14129 | 0.006043 |
|
||
| 5 2 1 2 | 3 3 3 1 | 59 84 | (-) 14169 | -0.003614 |
|
||
| 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | 0.009597 |
|
||
| 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | 0.006735 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003752 |
|
||
| 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | 0.004842 |
|
||
| 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | 0.003822 |
|
||
| 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | 0.003693 |
|
||
| 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | 0.003878 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.007338 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.003622 |
|
||
| 5 3 1 3 | 11 4 1 1 | 11 100 | (-) 16841 | 0.003614 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.003752 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.003622 |
|
||
| 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | -0.004842 |
|
||
| 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | -0.003693 |
|
||
| 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | -0.003878 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.012915 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.003425 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | 0.014193 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.009727 |
|
||
| 1 3 5 3 | 10 3 1 1 | 126 99 | (-) 16786 | -0.006043 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.007338 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.003429 |
|
||
| 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | -0.009597 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | -0.006735 |
|
||
| 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | -0.003822 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.004233 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.010179 |
|
||
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.004142 |
|
||
| 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | -0.003386 |
|
||
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.005863 |
|
||
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.003673 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004001 |
|
||
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | 0.003812 |
|
||
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.005382 |
|
||
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.003958 |
|
||
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | -0.003571 |
|
||
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.005052 |
|
||
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003560 |
|
||
| 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | -0.003400 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.010746 |
|
||
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.003500 |
|
||
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | 0.005887 |
|
||
| 2 1 5 2 | 5 4 1 1 | 89 49 | (-) 33951 | 0.004883 |
|
||
| 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | 0.007045 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.006089 |
|
||
| 2 1 5 2 | 1 6 1 1 | 85 51 | (-) 34175 | 0.003303 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.010123 |
|
||
| 2 1 5 2 | 15 11 1 1 | 99 56 | (-) 34759 | 0.006904 |
|
||
| 6 4 1 3 | 10 4 1 1 | 10 76 | (-) 36950 | -0.003434 |
|
||
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.003735 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | 0.004233 |
|
||
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | 0.003673 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.010179 |
|
||
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | -0.004142 |
|
||
| 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | 0.003386 |
|
||
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.005863 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | 0.004001 |
|
||
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | -0.003812 |
|
||
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.005382 |
|
||
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | -0.003958 |
|
||
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.003571 |
|
||
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | -0.005052 |
|
||
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | -0.003560 |
|
||
| 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | -0.003400 |
|
||
| 5 4 3 2 | 18 3 1 1 | 74 48 | (-) 46590 | -0.003434 |
|
||
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | -0.005887 |
|
||
| 7 1 1 3 | 14 4 3 1 | 46 57 | (-) 47588 | -0.004883 |
|
||
| 7 1 1 3 | 10 6 3 1 | 42 59 | (-) 47812 | 0.003303 |
|
||
| 5 1 3 3 | 27 11 1 1 | 83 64 | (-) 48423 | 0.006904 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | 0.010746 |
|
||
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.003500 |
|
||
| 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | -0.007045 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.006089 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | 0.010123 |
|
||
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.003735 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | 0.004795 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | 0.005288 |
|
||
| 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | -0.006212 |
|
||
| 4 4 5 1 | 3 8 2 3 | 67 24 | (-) 55649 | 0.005677 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | 0.004441 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | 0.005825 |
|
||
| 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | 0.004169 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.004795 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | -0.005288 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | 0.006212 |
|
||
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.003425 |
|
||
| 8 2 1 3 | 4 1 3 1 | 20 40 | (-) 56754 | -0.005677 |
|
||
| 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | -0.004441 |
|
||
| 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | -0.005825 |
|
||
| 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | -0.004169 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9797
|
||
|
||
|
||
Printed all single excitations greater than 0.199319
|
||
|
||
|
||
Printed all double excitations greater than 0.003299
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1411 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4660 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2610 % / 1.2730 %
|
||
|
||
||T1||/||T2|| : 8.0118
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 57 | | 0.801250 |
|
||
| 5 1 | 2 3 | 58 | | -0.486768 |
|
||
| 5 1 | 3 3 | 59 | | 0.309221 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.033887 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.033887 |
|
||
| 6 2 1 1 | 1 3 3 3 | 33 33 | (-) 32071 | -0.025521 |
|
||
| 7 3 1 1 | 1 3 3 3 | 33 33 | (-) 44839 | -0.025521 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9890
|
||
|
||
|
||
Printed all single excitations greater than 0.198460
|
||
|
||
|
||
Printed all double excitations greater than 0.024771
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54236
|
||
Converging for 3 roots.
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2373495461 6.4586096913
|
||
2 0.5281044914 14.3704542188
|
||
3 0.6689758947 18.2037600991
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.102091642810890
|
||
@@ 6 2 -108.811336697508395
|
||
@@ 6 3 -108.670465294176680
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.4586 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3827 %
|
||
|
||
Double Excitation Contribution : 5.6173 %
|
||
|
||
||T1||/||T2|| : 4.0990
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 33 | | 0.957259 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 21 9 1 3 | 21 39 | 6481 | -0.059348 |
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.079027 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.130386 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.049194 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9724
|
||
|
||
Printed all single excitations greater than 0.194302
|
||
|
||
Printed all double excitations greater than 0.047402
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3705 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5023 %
|
||
|
||
Double Excitation Contribution : 4.4977 %
|
||
|
||
||T1||/||T2|| : 4.6080
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 49 | | 0.851259 |
|
||
| 5 2 | 2 1 | 50 | | -0.379702 |
|
||
| 5 2 | 3 1 | 51 | | 0.270560 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.071057 |
|
||
| 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | -0.043904 |
|
||
| 6 3 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.048015 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9753
|
||
|
||
Printed all single excitations greater than 0.195451
|
||
|
||
Printed all double excitations greater than 0.042415
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2038 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.4135 %
|
||
|
||
Double Excitation Contribution : 6.5865 %
|
||
|
||
||T1||/||T2|| : 3.7660
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 49 | | 0.435468 |
|
||
| 5 2 | 2 1 | 50 | | 0.819749 |
|
||
| 5 2 | 3 1 | 51 | | -0.226200 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 26 22 1 1 | 26 67 | 11246 | -0.060133 |
|
||
| 7 1 3 2 | 4 11 1 1 | 104 56 | 9454 | -0.116577 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | -0.059561 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9662
|
||
|
||
Printed all single excitations greater than 0.193301
|
||
|
||
Printed all double excitations greater than 0.051328
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108358
|
||
Converging for 3 roots.
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1936891840 5.2705508034
|
||
2 0.4873512118 13.2615010682
|
||
3 0.6549464481 17.8219994366
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.145752004912353
|
||
@@ 6 2 -108.852089977167864
|
||
@@ 6 3 -108.684494740806159
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.2706 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7218 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2208 % / 1.0574 %
|
||
|
||
||T1||/||T2|| : 8.7884
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 33 | | 0.976347 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | -0.022668 |
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.046740 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.030803 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.023823 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9785
|
||
|
||
|
||
Printed all single excitations greater than 0.198718
|
||
|
||
|
||
Printed all double excitations greater than 0.022611
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2615 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9776 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1566 % / 0.8658 %
|
||
|
||
||T1||/||T2|| : 9.8392
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 49 | | 0.794961 |
|
||
| 5 2 | 2 1 | 50 | | -0.474259 |
|
||
| 5 2 | 3 1 | 51 | | 0.334481 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.029224 |
|
||
| 6 3 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.024772 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9850
|
||
|
||
|
||
Printed all single excitations greater than 0.198975
|
||
|
||
|
||
Printed all double excitations greater than 0.020223
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8220 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3071 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2408 % / 1.4520 %
|
||
|
||
||T1||/||T2|| : 7.6204
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 49 | | 0.549361 |
|
||
| 5 2 | 2 1 | 50 | | 0.764602 |
|
||
| 5 2 | 3 1 | 51 | | -0.206727 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 26 22 1 1 | 26 67 | (-) 11246 | -0.036410 |
|
||
| 7 1 3 2 | 4 11 1 1 | 104 56 | (-) 9454 | -0.035060 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | -0.033163 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9658
|
||
|
||
|
||
Printed all single excitations greater than 0.198300
|
||
|
||
|
||
Printed all double excitations greater than 0.026022
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54236
|
||
Converging for 3 roots.
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2373495461 6.4586096913
|
||
2 0.5281044914 14.3704542188
|
||
3 0.6689758947 18.2037600991
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.102091642810876
|
||
@@ 7 2 -108.811336697508395
|
||
@@ 7 3 -108.670465294176680
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.4586 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3827 %
|
||
|
||
Double Excitation Contribution : 5.6173 %
|
||
|
||
||T1||/||T2|| : 4.0990
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 33 | | 0.957259 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 21 9 1 3 | 21 39 | 6481 | -0.059348 |
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.130386 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.079027 |
|
||
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.049194 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9724
|
||
|
||
Printed all single excitations greater than 0.194302
|
||
|
||
Printed all double excitations greater than 0.047402
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3705 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5023 %
|
||
|
||
Double Excitation Contribution : 4.4977 %
|
||
|
||
||T1||/||T2|| : 4.6080
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 57 | | 0.851259 |
|
||
| 5 3 | 2 1 | 58 | | -0.379702 |
|
||
| 5 3 | 3 1 | 59 | | 0.270560 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.071057 |
|
||
| 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | -0.043904 |
|
||
| 6 1 3 2 | 1 19 1 1 | 41 64 | 50635 | 0.048015 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9753
|
||
|
||
Printed all single excitations greater than 0.195451
|
||
|
||
Printed all double excitations greater than 0.042415
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2038 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.4135 %
|
||
|
||
Double Excitation Contribution : 6.5865 %
|
||
|
||
||T1||/||T2|| : 3.7660
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 57 | | 0.435468 |
|
||
| 5 3 | 2 1 | 58 | | 0.819749 |
|
||
| 5 3 | 3 1 | 59 | | -0.226200 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 14 2 1 | 34 67 | 11254 | -0.116577 |
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | -0.059561 |
|
||
| 7 1 3 3 | 12 3 1 1 | 112 56 | 9462 | -0.060133 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9662
|
||
|
||
Printed all single excitations greater than 0.193301
|
||
|
||
Printed all double excitations greater than 0.051328
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108358
|
||
Converging for 3 roots.
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1936891840 5.2705508034
|
||
2 0.4873512118 13.2615010682
|
||
3 0.6549464481 17.8219994366
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.145752004912339
|
||
@@ 7 2 -108.852089977167864
|
||
@@ 7 3 -108.684494740806159
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.2706 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7218 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2208 % / 1.0574 %
|
||
|
||
||T1||/||T2|| : 8.7884
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 33 | | 0.976347 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | -0.022668 |
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.030803 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.023823 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.046740 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9785
|
||
|
||
|
||
Printed all single excitations greater than 0.198718
|
||
|
||
|
||
Printed all double excitations greater than 0.022611
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2615 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9776 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1566 % / 0.8658 %
|
||
|
||
||T1||/||T2|| : 9.8392
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 57 | | 0.794961 |
|
||
| 5 3 | 2 1 | 58 | | -0.474259 |
|
||
| 5 3 | 3 1 | 59 | | 0.334481 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.029224 |
|
||
| 6 1 3 2 | 1 19 1 1 | 41 64 | (-) 50635 | -0.024772 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9850
|
||
|
||
|
||
Printed all single excitations greater than 0.198975
|
||
|
||
|
||
Printed all double excitations greater than 0.020223
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8220 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3071 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2408 % / 1.4520 %
|
||
|
||
||T1||/||T2|| : 7.6204
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 57 | | 0.549361 |
|
||
| 5 3 | 2 1 | 58 | | 0.764602 |
|
||
| 5 3 | 3 1 | 59 | | -0.206727 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 14 2 1 | 34 67 | (-) 11254 | -0.035060 |
|
||
| 7 1 3 3 | 12 3 1 1 | 112 56 | (-) 9462 | -0.036410 |
|
||
| 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.033163 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9658
|
||
|
||
|
||
Printed all single excitations greater than 0.198300
|
||
|
||
|
||
Printed all double excitations greater than 0.026022
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 49532
|
||
Converging for 3 roots.
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2198146691 5.9814614167
|
||
2 0.2406523045 6.5484823201
|
||
3 0.7402037810 20.1419694774
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.119626519788483
|
||
@@ 8 2 -109.098788884372624
|
||
@@ 8 3 -108.599237407958256
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9815 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0577 %
|
||
|
||
Double Excitation Contribution : 2.9423 %
|
||
|
||
||T1||/||T2|| : 5.7434
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 41 | | 0.686191 |
|
||
| 7 2 | 1 1 | 25 | | -0.686191 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 4 3 1 | 5 8 1 3 | 105 24 | 4015 | 0.008985 |
|
||
| 7 4 3 1 | 6 8 1 3 | 106 24 | 4016 | 0.010472 |
|
||
| 7 4 3 1 | 7 8 1 3 | 107 24 | 4017 | 0.008593 |
|
||
| 1 4 5 1 | 4 8 1 3 | 120 24 | 4030 | -0.008985 |
|
||
| 1 4 5 1 | 5 8 1 3 | 121 24 | 4031 | -0.010472 |
|
||
| 1 4 5 1 | 6 8 1 3 | 122 24 | 4032 | -0.008593 |
|
||
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | 0.012139 |
|
||
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | 0.008032 |
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | -0.009936 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | -0.007887 |
|
||
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.010698 |
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | -0.027941 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | -0.016903 |
|
||
| 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.015659 |
|
||
| 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | 0.010945 |
|
||
| 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | 0.007992 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.020994 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | 0.022813 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.016304 |
|
||
| 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | 0.010945 |
|
||
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | -0.008731 |
|
||
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | 0.011810 |
|
||
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | 0.008401 |
|
||
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.010698 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | -0.020994 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | -0.022813 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.016304 |
|
||
| 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | -0.010945 |
|
||
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | 0.008731 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.027941 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | 0.016903 |
|
||
| 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.015659 |
|
||
| 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | -0.010945 |
|
||
| 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | -0.007992 |
|
||
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | -0.011810 |
|
||
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | -0.008402 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | 0.009936 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | 0.007887 |
|
||
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | -0.012139 |
|
||
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | -0.008032 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | 0.008445 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.020085 |
|
||
| 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | 0.011522 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.020085 |
|
||
| 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | -0.011522 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.007357 |
|
||
| 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | -0.007885 |
|
||
| 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | -0.010590 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | 0.010473 |
|
||
| 2 3 5 1 | 14 2 1 3 | 98 32 | 15532 | 0.006979 |
|
||
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | -0.010473 |
|
||
| 2 3 5 1 | 13 2 2 3 | 112 32 | 15546 | -0.006979 |
|
||
| 5 4 2 2 | 14 4 1 1 | 62 49 | 17434 | 0.010007 |
|
||
| 5 4 2 2 | 24 4 1 1 | 72 49 | 17444 | -0.010007 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.020774 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | -0.020774 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | -0.014026 |
|
||
| 2 1 5 3 | 15 3 1 1 | 99 56 | 18269 | -0.014026 |
|
||
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | 0.007959 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | -0.008445 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.020085 |
|
||
| 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | -0.011522 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.020085 |
|
||
| 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | -0.011522 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | -0.010473 |
|
||
| 7 2 1 1 | 11 3 1 3 | 11 33 | 28327 | -0.006979 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | -0.007357 |
|
||
| 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | 0.007885 |
|
||
| 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | 0.010590 |
|
||
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | -0.010473 |
|
||
| 3 2 5 1 | 5 2 2 3 | 104 32 | 28306 | -0.006979 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | 0.020774 |
|
||
| 7 1 1 2 | 16 12 3 1 | 48 57 | 31100 | -0.010007 |
|
||
| 5 1 3 2 | 17 12 1 1 | 73 57 | 31125 | -0.010007 |
|
||
| 5 1 3 2 | 27 19 1 1 | 83 64 | 31933 | -0.014026 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | 0.014026 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.020774 |
|
||
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | -0.007959 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.010698 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | -0.016086 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | -0.014242 |
|
||
| 8 1 1 1 | 3 4 1 3 | 3 58 | 41543 | -0.009933 |
|
||
| 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | -0.010945 |
|
||
| 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | 0.012504 |
|
||
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | 0.008581 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | 0.014708 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | 0.008727 |
|
||
| 6 1 3 1 | 5 4 1 3 | 45 58 | 41585 | -0.006954 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.011810 |
|
||
| 6 1 3 1 | 12 4 1 3 | 52 58 | 41592 | -0.008401 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | 0.007216 |
|
||
| 6 1 3 1 | 7 8 1 3 | 47 62 | 41875 | 0.007142 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | -0.009139 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | -0.020152 |
|
||
| 4 1 5 1 | 4 3 1 3 | 60 57 | 41528 | -0.010578 |
|
||
| 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | 0.010945 |
|
||
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.007593 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.007570 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.010698 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.009139 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | 0.020152 |
|
||
| 8 2 1 2 | 3 14 2 1 | 11 95 | 44215 | 0.010578 |
|
||
| 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | -0.010945 |
|
||
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.007593 |
|
||
| 6 2 3 2 | 13 14 1 1 | 53 95 | 44257 | 0.006954 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.011810 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.016086 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | 0.014242 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | 44200 | 0.009933 |
|
||
| 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | 0.010945 |
|
||
| 4 2 5 2 | 4 14 1 1 | 60 95 | 44264 | -0.008402 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | -0.007216 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | -0.014708 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | -0.008727 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.007570 |
|
||
| 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | -0.012504 |
|
||
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | -0.008581 |
|
||
| 7 3 2 3 | 16 3 1 1 | 40 99 | 44532 | -0.007142 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9803
|
||
|
||
Printed all single excitations greater than 0.197036
|
||
|
||
Printed all double excitations greater than 0.006861
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5485 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8070 %
|
||
|
||
Double Excitation Contribution : 4.1930 %
|
||
|
||
||T1||/||T2|| : 4.7801
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 41 | | 0.683115 |
|
||
| 7 2 | 1 1 | 25 | | 0.683115 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.046687 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.051584 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.046687 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.051584 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9711
|
||
|
||
Printed all single excitations greater than 0.195762
|
||
|
||
Printed all double excitations greater than 0.040954
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.1420 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.0461 %
|
||
|
||
Double Excitation Contribution : 9.9539 %
|
||
|
||
||T1||/||T2|| : 3.0077
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 2 1 | 42 | | 0.658724 |
|
||
| 7 2 | 2 1 | 26 | | 0.658784 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | -0.075134 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.085960 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | -0.085966 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.075128 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | -0.100518 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | -0.078074 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | -0.078069 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | -0.100512 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9625
|
||
|
||
Printed all single excitations greater than 0.189785
|
||
|
||
Printed all double excitations greater than 0.063100
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 98992
|
||
Converging for 3 roots.
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1743594564 4.7445621587
|
||
2 0.2105524150 5.7294226613
|
||
3 0.7382077622 20.0876550443
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.165081732522864
|
||
@@ 8 2 -109.128888773907221
|
||
@@ 8 3 -108.601233426709882
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7446 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3197 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0968 % / 0.5835 %
|
||
|
||
||T1||/||T2|| : 12.0826
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 41 | | 0.691422 |
|
||
| 7 2 | 1 1 | 25 | | 0.691422 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 4 3 1 | 5 8 1 3 | 105 24 | (-) 4015 | -0.004958 |
|
||
| 7 4 3 1 | 6 8 1 3 | 106 24 | (-) 4016 | -0.005474 |
|
||
| 7 4 3 1 | 7 8 1 3 | 107 24 | (-) 4017 | -0.004610 |
|
||
| 1 4 5 1 | 4 8 1 3 | 120 24 | (-) 4030 | -0.004958 |
|
||
| 1 4 5 1 | 5 8 1 3 | 121 24 | (-) 4031 | -0.005474 |
|
||
| 1 4 5 1 | 6 8 1 3 | 122 24 | (-) 4032 | -0.004610 |
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | -0.005510 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.003958 |
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.007622 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | 0.007137 |
|
||
| 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | 0.005370 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.012635 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | 0.008833 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.007789 |
|
||
| 1 3 5 2 | 1 11 2 1 | 144 35 | (-) 5924 | -0.004032 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.012635 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | 0.003424 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.008833 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.007789 |
|
||
| 5 2 1 3 | 3 3 3 1 | 59 42 | (-) 7029 | -0.004032 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.007622 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | 0.007137 |
|
||
| 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | 0.005370 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | -0.005510 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.003958 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.004233 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.010179 |
|
||
| 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.005863 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | 0.003673 |
|
||
| 6 3 1 1 | 10 2 2 2 | 26 17 | (-) 13750 | 0.004142 |
|
||
| 6 3 1 1 | 13 2 2 2 | 29 17 | (-) 13753 | -0.003386 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004000 |
|
||
| 8 3 3 1 | 6 2 1 3 | 82 32 | (-) 15516 | 0.003813 |
|
||
| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | 0.005382 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.005051 |
|
||
| 2 3 5 1 | 14 2 1 3 | 98 32 | (-) 15532 | -0.003400 |
|
||
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.003961 |
|
||
| 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | -0.003570 |
|
||
| 2 3 5 1 | 9 2 2 3 | 108 32 | (-) 15542 | 0.003561 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.010744 |
|
||
| 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | 0.003500 |
|
||
| 6 4 1 2 | 16 4 3 1 | 48 49 | (+) 17420 | 0.005887 |
|
||
| 5 4 2 2 | 24 4 1 1 | 72 49 | (-) 17444 | -0.004884 |
|
||
| 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | -0.003434 |
|
||
| 2 4 5 2 | 14 4 2 1 | 113 49 | (-) 17485 | 0.007043 |
|
||
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | -0.006088 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.004441 |
|
||
| 6 1 1 3 | 2 23 2 1 | 18 76 | (-) 20468 | -0.003303 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.010123 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.006905 |
|
||
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | -0.003735 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.004233 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | -0.003673 |
|
||
| 7 2 1 1 | 2 2 2 2 | 18 17 | (-) 26510 | 0.004142 |
|
||
| 7 2 1 1 | 5 2 2 2 | 21 17 | (-) 26513 | -0.003386 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.010179 |
|
||
| 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.005863 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.005051 |
|
||
| 7 2 1 1 | 11 3 1 3 | 11 33 | (-) 28327 | -0.003400 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004000 |
|
||
| 5 2 3 1 | 26 2 1 3 | 82 32 | (-) 28284 | 0.003813 |
|
||
| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | 0.005382 |
|
||
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.003961 |
|
||
| 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | -0.003570 |
|
||
| 3 2 5 1 | 1 2 2 3 | 100 32 | (-) 28302 | 0.003561 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.010123 |
|
||
| 7 1 1 2 | 16 12 2 1 | 32 57 | (+) 31084 | 0.005887 |
|
||
| 7 1 1 2 | 16 12 3 1 | 48 57 | (-) 31100 | 0.004884 |
|
||
| 5 1 3 2 | 10 3 1 1 | 66 48 | (-) 30092 | 0.003303 |
|
||
| 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | 0.003434 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.006905 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.010744 |
|
||
| 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | 0.003500 |
|
||
| 3 1 5 2 | 13 12 1 1 | 97 57 | (-) 31149 | 0.007043 |
|
||
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | -0.006088 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.004441 |
|
||
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | -0.003735 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.004795 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005288 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | -0.006488 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.005782 |
|
||
| 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | -0.004078 |
|
||
| 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.005677 |
|
||
| 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | 0.003722 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | 0.006735 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.004067 |
|
||
| 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | -0.003615 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.005825 |
|
||
| 6 1 3 1 | 12 4 1 3 | 52 58 | (-) 41592 | -0.004169 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | 0.003623 |
|
||
| 6 1 3 1 | 7 8 1 3 | 47 62 | (-) 41875 | 0.003396 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.006634 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.003751 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.004795 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005288 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.006634 |
|
||
| 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | -0.003615 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.005825 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | -0.006488 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | -0.003424 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | -0.005782 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | -0.004078 |
|
||
| 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.005677 |
|
||
| 4 2 5 2 | 4 14 1 1 | 60 95 | (-) 44264 | 0.004169 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | 0.003623 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | 0.006735 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.004067 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.003751 |
|
||
| 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | 0.003722 |
|
||
| 7 3 2 3 | 16 3 1 1 | 40 99 | (-) 44532 | 0.003396 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9797
|
||
|
||
|
||
Printed all single excitations greater than 0.199319
|
||
|
||
|
||
Printed all double excitations greater than 0.003299
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.7294 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9228 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1161 % / 0.9611 %
|
||
|
||
||T1||/||T2|| : 9.5829
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 41 | | -0.692450 |
|
||
| 7 2 | 1 1 | 25 | | 0.692450 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.023241 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | 0.025840 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.023241 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.025840 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9805
|
||
|
||
|
||
Printed all single excitations greater than 0.198920
|
||
|
||
|
||
Printed all double excitations greater than 0.020758
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.0877 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4876 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2442 % / 2.2682 %
|
||
|
||
||T1||/||T2|| : 6.2292
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 2 1 | 42 | | 0.681411 |
|
||
| 7 2 | 2 1 | 26 | | 0.681399 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | -0.043330 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | -0.043329 |
|
||
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | -0.031949 |
|
||
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | -0.031949 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9667
|
||
|
||
|
||
Printed all single excitations greater than 0.197472
|
||
|
||
|
||
Printed all double excitations greater than 0.031701
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 167
|
||
Number of t2 amplitudes : 59442
|
||
Total number of amplitudes in ccsd : 59609
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -109.3394411889209152
|
||
Iter. 1: Coupled cluster CC3 energy : -109.3858983380546448
|
||
Iter. 2: Coupled cluster CC3 energy : -109.3762517020745975
|
||
Iter. 3: Coupled cluster CC3 energy : -109.3778288539623276
|
||
Iter. 4: Coupled cluster CC3 energy : -109.3781486184035288
|
||
Iter. 5: Coupled cluster CC3 energy : -109.3782973746561282
|
||
Iter. 6: Coupled cluster CC3 energy : -109.3783649819785637
|
||
Iter. 7: Coupled cluster CC3 energy : -109.3783892526739550
|
||
Iter. 8: Coupled cluster CC3 energy : -109.3783927126734881
|
||
Iter. 9: Coupled cluster CC3 energy : -109.3783938526859743
|
||
Iter. 10: Coupled cluster CC3 energy : -109.3783937800176034
|
||
Iter. 11: Coupled cluster CC3 energy : -109.3783941336762524
|
||
Iter. 12: Coupled cluster CC3 energy : -109.3783941552265446
|
||
Iter. 13: Coupled cluster CC3 energy : -109.3783942048950735
|
||
Iter. 14: Coupled cluster CC3 energy : -109.3783942085496932
|
||
|
||
CC3 energy converged to within 0.10D-07 is -109.378394208550
|
||
Final 2-norm of the CC vector function: 7.93836765D-08
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.8138174922
|
||
|
||
Total RSTAR energy: -109.3394411889
|
||
|
||
Total CC3 energy: -109.3783942085
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating singlet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
E-intermediates calculated
|
||
Fock-intermediate calculated
|
||
Gamma-intermediate calculated
|
||
BF-intermediate calculated
|
||
C-intermediate calculated
|
||
D-intermediate calculated
|
||
|
||
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating triplet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
Triplet D and CD intermediate calculated
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
||
* *
|
||
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
|
||
+--------------------------+
|
||
! CC3 Excitation Energies !
|
||
+--------------------------+
|
||
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 59609
|
||
Converging for 3 roots.
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.566990
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3470355703 9.4433182368
|
||
2 0.4762164221 12.9585080280
|
||
3 0.4917156720 13.3802640729
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -109.031358638293966
|
||
@@ 1 2 -108.902177786482596
|
||
@@ 1 3 -108.886678536548629
|
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|
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Analysis of the Coupled Cluster Excitation Vector Number : 1
|
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-------------------------------------------------------------
|
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|
||
Excitation Energy : 9.4433 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.1412 %
|
||
|
||
Double Excitation Contribution : 98.8588 %
|
||
|
||
||T1||/||T2|| : 0.1074
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.031480 |
|
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| 2 2 | 1 1 | 82 | | -0.062494 |
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| 2 2 | 2 1 | 83 | | -0.021980 |
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| 3 3 | 1 1 | 97 | | -0.062494 |
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| 3 3 | 2 1 | 98 | | -0.021980 |
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+-----------------------------------------------------------------------------+
|
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| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.368361 |
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| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.368361 |
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| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | -0.758826 |
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+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9257
|
||
|
||
Printed all single excitations greater than 0.021366
|
||
|
||
Printed all double excitations greater than 0.198855
|
||
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||
|
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Analysis of the Coupled Cluster Excitation Vector Number : 2
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-------------------------------------------------------------
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|
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Excitation Energy : 12.9585 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4009 %
|
||
|
||
Double Excitation Contribution : 99.5991 %
|
||
|
||
||T1||/||T2|| : 0.0634
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|
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Norm of Total Amplitude Vector : 1.0000
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|
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|
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+=============================================================================+
|
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| symmetry| orbital index | Excitation Numbers | Amplitude |
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| Index | a b i j | NAI NBJ | NAIBJ | |
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+=============================================================================+
|
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| 1 1 | 3 3 | 57 | | 0.022759 |
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| 2 2 | 1 1 | 82 | | 0.036081 |
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| 2 2 | 2 1 | 83 | | 0.012709 |
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| 3 3 | 1 1 | 97 | | -0.036081 |
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| 3 3 | 2 1 | 98 | | -0.012709 |
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+-----------------------------------------------------------------------------+
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| 6 6 1 1 | 1 1 3 3 | 33 33 | 44265 | -0.267554 |
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| 7 7 1 1 | 1 1 3 3 | 33 33 | 50820 | 0.267554 |
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| 7 7 2 2 | 1 1 1 1 | 25 25 | 57139 | -0.583545 |
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| 6 6 3 3 | 1 1 1 1 | 41 41 | 57675 | 0.583545 |
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+=============================================================================+
|
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Norm of Printed Amplitude Vector : 0.9098
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|
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Printed all single excitations greater than 0.012664
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Printed all double excitations greater than 0.199599
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|
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Analysis of the Coupled Cluster Excitation Vector Number : 3
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-------------------------------------------------------------
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Excitation Energy : 13.3803 eV
|
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|
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|
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CC_PRAM:Overall Contribution of the Different Components
|
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--------------------------------------------------------
|
||
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||
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Single Excitation Contribution : 10.5561 %
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|
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Double Excitation Contribution : 89.4439 %
|
||
|
||
||T1||/||T2|| : 0.3435
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|
||
Norm of Total Amplitude Vector : 1.0000
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|
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|
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+=============================================================================+
|
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| symmetry| orbital index | Excitation Numbers | Amplitude |
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| Index | a b i j | NAI NBJ | NAIBJ | |
|
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+=============================================================================+
|
||
| 2 2 | 1 1 | 82 | | -0.215464 |
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| 3 3 | 1 1 | 97 | | 0.215464 |
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+-----------------------------------------------------------------------------+
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| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.454048 |
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| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.454048 |
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| 6 6 1 1 | 1 1 3 3 | 33 33 | 44265 | 0.252660 |
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| 7 7 1 1 | 1 1 3 3 | 33 33 | 50820 | -0.252660 |
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| 7 7 2 2 | 1 1 1 1 | 25 25 | 57139 | -0.333913 |
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| 6 6 3 3 | 1 1 1 1 | 41 41 | 57675 | 0.333913 |
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+=============================================================================+
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Norm of Printed Amplitude Vector : 0.9251
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Printed all single excitations greater than 0.064980
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Printed all double excitations greater than 0.189150
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Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
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Start vector is a CC3 RE vector
|
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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
|
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Start vector is a CC3 RE vector
|
||
|
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|
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CC3 excitation energies with Omega= 0.491716
|
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=====================================================
|
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(conversion factor used: 1 au = 27.2113957 eV)
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Excitation no. Hartree eV
|
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-------------- ------- --
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1 0.349444 9.508842
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2 0.479434 13.046068
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3 0.493987 13.442065
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Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
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Start vector is a CC3 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
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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
|
||
|
||
|
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CC3 excitation energies with Omega= 0.493987
|
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=====================================================
|
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(conversion factor used: 1 au = 27.2113957 eV)
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Excitation no. Hartree eV
|
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-------------- ------- --
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1 0.349376 9.506992
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2 0.479343 13.043574
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3 0.493927 13.440427
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Converged root to diff. 0.000060 for root 3 in 3 iterations
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Total excited state energies for states of symmetry/spin 1 1
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Excitation no. Energy (Hartree)
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-------------------------------------
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@@@ 1 3 -108.884467572093968
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|
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Analysis of the Coupled Cluster Excitation Vector Number : 1
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-------------------------------------------------------------
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Excitation Energy : 9.5070 eV
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|
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CC_PRAM:Overall Contribution of the Different Components
|
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--------------------------------------------------------
|
||
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Single Excitation Contribution : 1.1557 %
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Double Excitation Contribution : 98.8443 %
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||T1||/||T2|| : 0.1081
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Norm of Total Amplitude Vector : 1.0000
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+=============================================================================+
|
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| symmetry| orbital index | Excitation Numbers | Amplitude |
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| Index | a b i j | NAI NBJ | NAIBJ | |
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+=============================================================================+
|
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| 1 1 | 1 3 | 55 | | 0.031213 |
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| 2 2 | 1 1 | 82 | | -0.062963 |
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| 2 2 | 2 1 | 83 | | -0.022124 |
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| 3 3 | 1 1 | 97 | | -0.062963 |
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| 3 3 | 2 1 | 98 | | -0.022124 |
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| 5 5 | 1 2 | 140 | | 0.021544 |
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+-----------------------------------------------------------------------------+
|
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| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.368468 |
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| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.368468 |
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| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | -0.758521 |
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+=============================================================================+
|
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|
||
|
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Norm of Printed Amplitude Vector : 0.9259
|
||
|
||
Printed all single excitations greater than 0.021501
|
||
|
||
Printed all double excitations greater than 0.198841
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
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|
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Excitation Energy : 13.0436 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3898 %
|
||
|
||
Double Excitation Contribution : 99.6102 %
|
||
|
||
||T1||/||T2|| : 0.0626
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
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+=============================================================================+
|
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| symmetry| orbital index | Excitation Numbers | Amplitude |
|
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| Index | a b i j | NAI NBJ | NAIBJ | |
|
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+=============================================================================+
|
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| 1 1 | 3 3 | 57 | | 0.021927 |
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| 2 2 | 1 1 | 82 | | 0.035830 |
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| 3 3 | 1 1 | 97 | | -0.035830 |
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+-----------------------------------------------------------------------------+
|
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| 6 6 1 1 | 1 1 3 3 | 33 33 | 44265 | -0.255055 |
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| 7 7 1 1 | 1 1 3 3 | 33 33 | 50820 | 0.255055 |
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| 7 7 2 2 | 1 1 1 1 | 25 25 | 57139 | -0.590465 |
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| 6 6 3 3 | 1 1 1 1 | 41 41 | 57675 | 0.590465 |
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+=============================================================================+
|
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|
||
|
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Norm of Printed Amplitude Vector : 0.9113
|
||
|
||
Printed all single excitations greater than 0.012487
|
||
|
||
Printed all double excitations greater than 0.199610
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
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-------------------------------------------------------------
|
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|
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Excitation Energy : 13.4404 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 11.2819 %
|
||
|
||
Double Excitation Contribution : 88.7181 %
|
||
|
||
||T1||/||T2|| : 0.3566
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
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| symmetry| orbital index | Excitation Numbers | Amplitude |
|
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| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 82 | | -0.223118 |
|
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| 3 3 | 1 1 | 97 | | 0.223118 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.460775 |
|
||
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.460775 |
|
||
| 6 6 1 1 | 1 1 3 3 | 33 33 | 44265 | 0.247768 |
|
||
| 7 7 1 1 | 1 1 3 3 | 33 33 | 50820 | -0.247768 |
|
||
| 7 7 2 2 | 1 1 1 1 | 25 25 | 57139 | -0.322194 |
|
||
| 6 6 3 3 | 1 1 1 1 | 41 41 | 57675 | 0.322194 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9244
|
||
|
||
Printed all single excitations greater than 0.067177
|
||
|
||
Printed all double excitations greater than 0.188381
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.479343
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
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|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.349827 9.519279
|
||
2 0.479941 13.059868
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.479941
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.349809 9.518795
|
||
2 0.479918 13.059235
|
||
|
||
Converged root to diff. 0.000023 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
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@@@ 1 2 -108.898476136760394
|
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|
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|
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Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
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|
||
Excitation Energy : 9.5188 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.1572 %
|
||
|
||
Double Excitation Contribution : 98.8428 %
|
||
|
||
||T1||/||T2|| : 0.1082
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
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| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.031190 |
|
||
| 2 2 | 1 1 | 82 | | -0.063008 |
|
||
| 2 2 | 2 1 | 83 | | -0.022155 |
|
||
| 3 3 | 1 1 | 97 | | -0.063008 |
|
||
| 3 3 | 2 1 | 98 | | -0.022155 |
|
||
| 5 5 | 1 2 | 140 | | 0.021561 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.368483 |
|
||
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.368483 |
|
||
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | -0.758481 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9259
|
||
|
||
Printed all single excitations greater than 0.021515
|
||
|
||
Printed all double excitations greater than 0.198839
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0592 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3860 %
|
||
|
||
Double Excitation Contribution : 99.6140 %
|
||
|
||
||T1||/||T2|| : 0.0623
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 3 3 | 57 | | 0.021793 |
|
||
| 2 2 | 1 1 | 82 | | 0.035665 |
|
||
| 3 3 | 1 1 | 97 | | -0.035665 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 1 1 | 1 1 3 3 | 33 33 | 44265 | -0.252928 |
|
||
| 7 7 1 1 | 1 1 3 3 | 33 33 | 50820 | 0.252928 |
|
||
| 7 7 2 2 | 1 1 1 1 | 25 25 | 57139 | -0.591684 |
|
||
| 6 6 3 3 | 1 1 1 1 | 41 41 | 57675 | 0.591684 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9117
|
||
|
||
Printed all single excitations greater than 0.012426
|
||
|
||
Printed all double excitations greater than 0.199614
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.349809
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.353668 9.623790
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.353668
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.353562 9.620919
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.353562
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.353565 9.620998
|
||
|
||
Converged root to diff. -0.000003 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -109.024829034870606
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.6210 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.1813 %
|
||
|
||
Double Excitation Contribution : 98.8187 %
|
||
|
||
||T1||/||T2|| : 0.1093
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.030785 |
|
||
| 2 2 | 1 1 | 82 | | -0.063771 |
|
||
| 2 2 | 2 1 | 83 | | -0.022389 |
|
||
| 3 3 | 1 1 | 97 | | -0.063771 |
|
||
| 3 3 | 2 1 | 98 | | -0.022389 |
|
||
| 5 5 | 1 2 | 140 | | 0.022054 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.368695 |
|
||
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.368695 |
|
||
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | -0.757982 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9257
|
||
|
||
Printed all single excitations greater than 0.021737
|
||
|
||
Printed all double excitations greater than 0.198815
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 119051
|
||
Converging for 3 roots.
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.600771
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3484306623 9.4812806219
|
||
2 0.5172500325 14.0750893670
|
||
3 0.5186736036 14.1138267083
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -109.029963546268462
|
||
@@ 1 2 -108.861144176047873
|
||
@@ 1 3 -108.859720604905576
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4813 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4164 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0720 % / 99.5116 %
|
||
|
||
||T1||/||T2|| : 0.0647
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 82 | | -0.040891 |
|
||
| 3 3 | 1 1 | 97 | | 0.040891 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 3 2 | 1 1 1 1 | 41 25 | (-) 57659 | -0.960877 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9626
|
||
|
||
|
||
Printed all single excitations greater than 0.012905
|
||
|
||
|
||
Printed all double excitations greater than 0.199583
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0751 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 19.5518 %
|
||
|
||
Double Excitation Contribution (+/-): 6.0267 % / 74.4215 %
|
||
|
||
||T1||/||T2|| : 0.4930
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 82 | | 0.295040 |
|
||
| 3 3 | 1 1 | 97 | | -0.295040 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 2 | 1 1 1 1 | 101 85 | (-) 34304 | 0.821424 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9213
|
||
|
||
|
||
Printed all single excitations greater than 0.088435
|
||
|
||
|
||
Printed all double excitations greater than 0.179386
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1138 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 21.0342 %
|
||
|
||
Double Excitation Contribution (+/-): 70.2882 % / 8.6776 %
|
||
|
||
||T1||/||T2|| : 0.5161
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.358031 |
|
||
| 2 2 | 1 1 | 82 | | -0.171300 |
|
||
| 3 3 | 1 1 | 97 | | -0.171300 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | -0.793916 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9040
|
||
|
||
|
||
Printed all single excitations greater than 0.091726
|
||
|
||
|
||
Printed all double excitations greater than 0.177725
|
||
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
|
||
3 5.21953388D-01 4.31481565D-04 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
|
||
REDUCED EIGENVALUES real part:
|
||
|
||
Column 1
|
||
1 0.35103371
|
||
2 0.52024311
|
||
3 0.52195339
|
||
==== End of matrix output ====
|
||
|
||
REDUCED EIGENVALUES imaginary part:
|
||
|
||
Column 1
|
||
3 4.314816D-04
|
||
==== End of matrix output ====
|
||
**WARNING CCRED: COMPLEX EIGENVALUES.
|
||
3 5.22058966D-01 4.36419549D-04 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
|
||
REDUCED EIGENVALUES real part:
|
||
|
||
Column 1
|
||
1 0.35103371
|
||
2 0.52024311
|
||
3 0.52205897
|
||
==== End of matrix output ====
|
||
|
||
REDUCED EIGENVALUES imaginary part:
|
||
|
||
Column 1
|
||
3 4.364195D-04
|
||
==== End of matrix output ====
|
||
**WARNING CCRED: COMPLEX EIGENVALUES.
|
||
3 5.22126292D-01 3.95958410D-04 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
|
||
REDUCED EIGENVALUES real part:
|
||
|
||
Column 1
|
||
1 0.35103371
|
||
2 0.52024311
|
||
3 0.52212629
|
||
==== End of matrix output ====
|
||
|
||
REDUCED EIGENVALUES imaginary part:
|
||
|
||
Column 1
|
||
3 3.959584D-04
|
||
==== End of matrix output ====
|
||
**WARNING CCRED: COMPLEX EIGENVALUES.
|
||
3 5.22132923D-01 3.44885359D-04 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
|
||
REDUCED EIGENVALUES real part:
|
||
|
||
Column 1
|
||
1 0.35103371
|
||
2 0.52024311
|
||
3 0.52213292
|
||
==== End of matrix output ====
|
||
|
||
REDUCED EIGENVALUES imaginary part:
|
||
|
||
Column 1
|
||
3 3.448854D-04
|
||
==== End of matrix output ====
|
||
**WARNING CCRED: COMPLEX EIGENVALUES.
|
||
3 5.22081354D-01 3.68100181D-04 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
|
||
REDUCED EIGENVALUES real part:
|
||
|
||
Column 1
|
||
1 0.35103371
|
||
2 0.52024311
|
||
3 0.52208135
|
||
==== End of matrix output ====
|
||
|
||
REDUCED EIGENVALUES imaginary part:
|
||
|
||
Column 1
|
||
3 3.681002D-04
|
||
==== End of matrix output ====
|
||
**WARNING CCRED: COMPLEX EIGENVALUES.
|
||
3 5.22064523D-01 3.82735339D-04 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
|
||
REDUCED EIGENVALUES real part:
|
||
|
||
Column 1
|
||
1 0.35103371
|
||
2 0.52024311
|
||
3 0.52206452
|
||
==== End of matrix output ====
|
||
|
||
REDUCED EIGENVALUES imaginary part:
|
||
|
||
Column 1
|
||
3 3.827353D-04
|
||
==== End of matrix output ====
|
||
**WARNING CCRED: COMPLEX EIGENVALUES.
|
||
3 5.22064198D-01 3.85630735D-04 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
|
||
REDUCED EIGENVALUES real part:
|
||
|
||
Column 1
|
||
1 0.35103371
|
||
2 0.52024311
|
||
3 0.52206420
|
||
==== End of matrix output ====
|
||
|
||
REDUCED EIGENVALUES imaginary part:
|
||
|
||
Column 1
|
||
3 3.856307D-04
|
||
==== End of matrix output ====
|
||
**WARNING CCRED: COMPLEX EIGENVALUES.
|
||
3 5.22049867D-01 3.84776881D-04 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
|
||
REDUCED EIGENVALUES real part:
|
||
|
||
Column 1
|
||
1 0.35103371
|
||
2 0.52024311
|
||
3 0.52204987
|
||
==== End of matrix output ====
|
||
|
||
REDUCED EIGENVALUES imaginary part:
|
||
|
||
Column 1
|
||
3 3.847769D-04
|
||
==== End of matrix output ====
|
||
**WARNING CCRED: COMPLEX EIGENVALUES.
|
||
3 5.22045258D-01 3.86227309D-04 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
|
||
REDUCED EIGENVALUES real part:
|
||
|
||
Column 1
|
||
1 0.35103371
|
||
2 0.52024311
|
||
3 0.52204526
|
||
==== End of matrix output ====
|
||
|
||
REDUCED EIGENVALUES imaginary part:
|
||
|
||
Column 1
|
||
3 3.862273D-04
|
||
==== End of matrix output ====
|
||
**WARNING CCRED: COMPLEX EIGENVALUES.
|
||
3 5.22057694D-01 3.78026080D-04 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
|
||
REDUCED EIGENVALUES real part:
|
||
|
||
Column 1
|
||
1 0.35103371
|
||
2 0.52024311
|
||
3 0.52205769
|
||
==== End of matrix output ====
|
||
|
||
REDUCED EIGENVALUES imaginary part:
|
||
|
||
Column 1
|
||
3 3.780261D-04
|
||
==== End of matrix output ====
|
||
**WARNING CCRED: COMPLEX EIGENVALUES.
|
||
3 5.22059723D-01 3.78993518D-04 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
|
||
REDUCED EIGENVALUES real part:
|
||
|
||
Column 1
|
||
1 0.35103371
|
||
2 0.52024311
|
||
3 0.52205972
|
||
==== End of matrix output ====
|
||
|
||
REDUCED EIGENVALUES imaginary part:
|
||
|
||
Column 1
|
||
3 3.789935D-04
|
||
==== End of matrix output ====
|
||
**WARNING CCRED: COMPLEX EIGENVALUES.
|
||
3 5.22066836D-01 3.72387775D-04 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
|
||
REDUCED EIGENVALUES real part:
|
||
|
||
Column 1
|
||
1 0.35103371
|
||
2 0.52024311
|
||
3 0.52206684
|
||
==== End of matrix output ====
|
||
|
||
REDUCED EIGENVALUES imaginary part:
|
||
|
||
Column 1
|
||
3 3.723878D-04
|
||
==== End of matrix output ====
|
||
**WARNING CCRED: COMPLEX EIGENVALUES.
|
||
3 5.22065859D-01 3.70888043D-04 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
|
||
REDUCED EIGENVALUES real part:
|
||
|
||
Column 1
|
||
1 0.35103371
|
||
2 0.52024311
|
||
3 0.52206586
|
||
==== End of matrix output ====
|
||
|
||
REDUCED EIGENVALUES imaginary part:
|
||
|
||
Column 1
|
||
3 3.708880D-04
|
||
==== End of matrix output ====
|
||
**WARNING CCRED: COMPLEX EIGENVALUES.
|
||
3 5.22066404D-01 3.70883044D-04 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
|
||
REDUCED EIGENVALUES real part:
|
||
|
||
Column 1
|
||
1 0.35103371
|
||
2 0.52024311
|
||
3 0.52206640
|
||
==== End of matrix output ====
|
||
|
||
REDUCED EIGENVALUES imaginary part:
|
||
|
||
Column 1
|
||
3 3.708830D-04
|
||
==== End of matrix output ====
|
||
**WARNING CCRED: COMPLEX EIGENVALUES.
|
||
3 5.22066624D-01 3.70404129D-04 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
|
||
REDUCED EIGENVALUES real part:
|
||
|
||
Column 1
|
||
1 0.35103371
|
||
2 0.52024311
|
||
3 0.52206662
|
||
==== End of matrix output ====
|
||
|
||
REDUCED EIGENVALUES imaginary part:
|
||
|
||
Column 1
|
||
3 3.704041D-04
|
||
==== End of matrix output ====
|
||
**WARNING CCRED: COMPLEX EIGENVALUES.
|
||
3 5.22066509D-01 3.70175163D-04 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
|
||
REDUCED EIGENVALUES real part:
|
||
|
||
Column 1
|
||
1 0.35103371
|
||
2 0.52024311
|
||
3 0.52206651
|
||
==== End of matrix output ====
|
||
|
||
REDUCED EIGENVALUES imaginary part:
|
||
|
||
Column 1
|
||
3 3.701752D-04
|
||
==== End of matrix output ====
|
||
**WARNING CCRED: COMPLEX EIGENVALUES.
|
||
3 5.22066492D-01 3.70151807D-04 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
|
||
REDUCED EIGENVALUES real part:
|
||
|
||
Column 1
|
||
1 0.35103371
|
||
2 0.52024311
|
||
3 0.52206649
|
||
==== End of matrix output ====
|
||
|
||
REDUCED EIGENVALUES imaginary part:
|
||
|
||
Column 1
|
||
3 3.701518D-04
|
||
==== End of matrix output ====
|
||
**WARNING CCRED: COMPLEX EIGENVALUES.
|
||
3 5.22066889D-01 3.70496102D-04 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
|
||
REDUCED EIGENVALUES real part:
|
||
|
||
Column 1
|
||
1 0.35103371
|
||
2 0.52024311
|
||
3 0.52206689
|
||
==== End of matrix output ====
|
||
|
||
REDUCED EIGENVALUES imaginary part:
|
||
|
||
Column 1
|
||
3 3.704961D-04
|
||
==== End of matrix output ====
|
||
**WARNING CCRED: COMPLEX EIGENVALUES.
|
||
3 5.22066896D-01 3.70644918D-04 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
|
||
REDUCED EIGENVALUES real part:
|
||
|
||
Column 1
|
||
1 0.35103371
|
||
2 0.52024311
|
||
3 0.52206690
|
||
==== End of matrix output ====
|
||
|
||
REDUCED EIGENVALUES imaginary part:
|
||
|
||
Column 1
|
||
3 3.706449D-04
|
||
==== End of matrix output ====
|
||
**WARNING CCRED: COMPLEX EIGENVALUES.
|
||
3 5.22066970D-01 3.70575985D-04 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
|
||
REDUCED EIGENVALUES real part:
|
||
|
||
Column 1
|
||
1 0.35103371
|
||
2 0.52024311
|
||
3 0.52206697
|
||
==== End of matrix output ====
|
||
|
||
REDUCED EIGENVALUES imaginary part:
|
||
|
||
Column 1
|
||
3 3.705760D-04
|
||
==== End of matrix output ====
|
||
**WARNING CCRED: COMPLEX EIGENVALUES.
|
||
3 5.22066867D-01 3.70573083D-04 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
|
||
REDUCED EIGENVALUES real part:
|
||
|
||
Column 1
|
||
1 0.35103371
|
||
2 0.52024311
|
||
3 0.52206687
|
||
==== End of matrix output ====
|
||
|
||
REDUCED EIGENVALUES imaginary part:
|
||
|
||
Column 1
|
||
3 3.705731D-04
|
||
==== End of matrix output ====
|
||
**WARNING CCRED: COMPLEX EIGENVALUES.
|
||
3 5.22066907D-01 3.70646032D-04 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
|
||
REDUCED EIGENVALUES real part:
|
||
|
||
Column 1
|
||
1 0.35103371
|
||
2 0.52024311
|
||
3 0.52206691
|
||
==== End of matrix output ====
|
||
|
||
REDUCED EIGENVALUES imaginary part:
|
||
|
||
Column 1
|
||
3 3.706460D-04
|
||
==== End of matrix output ====
|
||
**WARNING CCRED: COMPLEX EIGENVALUES.
|
||
3 5.22066946D-01 3.70644803D-04 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
|
||
REDUCED EIGENVALUES real part:
|
||
|
||
Column 1
|
||
1 0.35103371
|
||
2 0.52024311
|
||
3 0.52206695
|
||
==== End of matrix output ====
|
||
|
||
REDUCED EIGENVALUES imaginary part:
|
||
|
||
Column 1
|
||
3 3.706448D-04
|
||
==== End of matrix output ====
|
||
**WARNING CCRED: COMPLEX EIGENVALUES.
|
||
3 5.22066928D-01 3.70693104D-04 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
|
||
REDUCED EIGENVALUES real part:
|
||
|
||
Column 1
|
||
1 0.35103371
|
||
2 0.52024311
|
||
3 0.52206693
|
||
==== End of matrix output ====
|
||
|
||
REDUCED EIGENVALUES imaginary part:
|
||
|
||
Column 1
|
||
3 3.706931D-04
|
||
==== End of matrix output ====
|
||
**WARNING CCRED: COMPLEX EIGENVALUES.
|
||
3 5.22066940D-01 3.70699706D-04 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
|
||
REDUCED EIGENVALUES real part:
|
||
|
||
Column 1
|
||
1 0.35103371
|
||
2 0.52024311
|
||
3 0.52206694
|
||
==== End of matrix output ====
|
||
|
||
REDUCED EIGENVALUES imaginary part:
|
||
|
||
Column 1
|
||
3 3.706997D-04
|
||
==== End of matrix output ====
|
||
**WARNING CCRED: COMPLEX EIGENVALUES.
|
||
3 5.22066947D-01 3.70701497D-04 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
|
||
REDUCED EIGENVALUES real part:
|
||
|
||
Column 1
|
||
1 0.35103371
|
||
2 0.52024311
|
||
3 0.52206695
|
||
==== End of matrix output ====
|
||
|
||
REDUCED EIGENVALUES imaginary part:
|
||
|
||
Column 1
|
||
3 3.707015D-04
|
||
==== End of matrix output ====
|
||
**WARNING CCRED: COMPLEX EIGENVALUES.
|
||
3 5.22066959D-01 3.70785355D-04 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
|
||
REDUCED EIGENVALUES real part:
|
||
|
||
Column 1
|
||
1 0.35103371
|
||
2 0.52024311
|
||
3 0.52206696
|
||
==== End of matrix output ====
|
||
|
||
REDUCED EIGENVALUES imaginary part:
|
||
|
||
Column 1
|
||
3 3.707854D-04
|
||
==== End of matrix output ====
|
||
**WARNING CCRED: COMPLEX EIGENVALUES.
|
||
3 5.22066941D-01 3.70764760D-04 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
|
||
REDUCED EIGENVALUES real part:
|
||
|
||
Column 1
|
||
1 0.35103371
|
||
2 0.52024311
|
||
3 0.52206694
|
||
==== End of matrix output ====
|
||
|
||
REDUCED EIGENVALUES imaginary part:
|
||
|
||
Column 1
|
||
3 3.707648D-04
|
||
==== End of matrix output ====
|
||
**WARNING CCRED: COMPLEX EIGENVALUES.
|
||
3 5.22066928D-01 3.70756024D-04 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
|
||
REDUCED EIGENVALUES real part:
|
||
|
||
Column 1
|
||
1 0.35103371
|
||
2 0.52024311
|
||
3 0.52206693
|
||
==== End of matrix output ====
|
||
|
||
REDUCED EIGENVALUES imaginary part:
|
||
|
||
Column 1
|
||
3 3.707560D-04
|
||
==== End of matrix output ====
|
||
**WARNING CCRED: COMPLEX EIGENVALUES.
|
||
3 5.22066925D-01 3.70788373D-04 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
|
||
REDUCED EIGENVALUES real part:
|
||
|
||
Column 1
|
||
1 0.35103371
|
||
2 0.52024311
|
||
3 0.52206692
|
||
==== End of matrix output ====
|
||
|
||
REDUCED EIGENVALUES imaginary part:
|
||
|
||
Column 1
|
||
3 3.707884D-04
|
||
==== End of matrix output ====
|
||
**WARNING CCRED: COMPLEX EIGENVALUES.
|
||
3 5.22066948D-01 3.70799981D-04 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
|
||
REDUCED EIGENVALUES real part:
|
||
|
||
Column 1
|
||
1 0.35103371
|
||
2 0.52024311
|
||
3 0.52206695
|
||
==== End of matrix output ====
|
||
|
||
REDUCED EIGENVALUES imaginary part:
|
||
|
||
Column 1
|
||
3 3.708000D-04
|
||
==== End of matrix output ====
|
||
**WARNING CCRED: COMPLEX EIGENVALUES.
|
||
3 5.22066935D-01 3.70860471D-04 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
|
||
REDUCED EIGENVALUES real part:
|
||
|
||
Column 1
|
||
1 0.35103371
|
||
2 0.52024311
|
||
3 0.52206693
|
||
==== End of matrix output ====
|
||
|
||
REDUCED EIGENVALUES imaginary part:
|
||
|
||
Column 1
|
||
3 3.708605D-04
|
||
==== End of matrix output ====
|
||
**WARNING CCRED: COMPLEX EIGENVALUES.
|
||
|
||
*** CCEQ_SOL-MAXIMUM NUMBER OF MICROITERATIONS 40 REACHED.
|
||
|
||
--- SEVERE ERROR, PROGRAM WILL BE ABORTED ---
|
||
Date and time (Linux) : Sat Jan 25 10:58:19 2020
|
||
Host name : nazare021.cluster
|
||
|
||
Reason: *** CCEQ_SOL-MAX. MICROITERATIONS REACHED
|
||
|
||
Total CPU time used in DALTON: 6 hours 19 minutes 40 seconds
|
||
Total wall time used in DALTON: 1 hour 35 minutes 25 seconds
|
||
|
||
|
||
QTRACE dump of internal trace stack
|
||
|
||
========================
|
||
level module
|
||
========================
|
||
6 CCEQ_SOL
|
||
5 CC_EXCI
|
||
4 CC_DRV
|
||
3 CC
|
||
2 DALTON
|
||
1 DALTON main
|
||
========================
|
||
|