8428 lines
342 KiB
Plaintext
8428 lines
342 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
|
||
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) : Thu Jan 23 07:27:56 2020
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Host name : nazare034.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/HCl/QZ-FC
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2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
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||
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Compilation information
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-----------------------
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Who compiled | blondel-a
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Host | jaws.cluster
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||
System | Linux-3.10.0-862.9.1.el7.x86_64
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||
CMake generator | Unix Makefiles
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||
Processor | x86_64
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||
64-bit integers | ON
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||
MPI | OFF
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||
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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||
| ibraries_2018.3.222/linux/bin/intel64/ifort
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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
|
||
| ibraries_2018.3.222/linux/bin/intel64/icc
|
||
C compiler version | icc (ICC) 18.0.3 20180410
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||
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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||
| ibraries_2018.3.222/linux/bin/intel64/icpc
|
||
C++ compiler version | icpc (ICC) 18.0.3 20180410
|
||
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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|
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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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.FREEZE
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5 0
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*CCEXCI
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.NCCEXCI
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3 3 3 3
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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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CO/Scan
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Dalton Run w/o symmetry
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AtomTypes=2 Charge=0 Cartesian
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Charge=1.0 Atoms=1
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H 0.0000000 0.0000000000 0.000
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Charge=17.0 Atoms=1
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Cl 0.00000000 0.0000000000 3.400
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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: CO/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: 1.00000
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Number of symmetry independent centers: 1
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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 = 1 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
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Atomic type no. 2
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--------------------
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Nuclear charge: 17.00000
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Number of symmetry independent centers: 1
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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 = 17 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
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|
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SYMADD: Requested addition of symmetry
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--------------------------------------
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Symmetry test threshold: 5.00E-06
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|
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@ The molecule is centered at center of mass and rotated
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@ so principal axes of inertia are along coordinate axes.
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|
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Symmetry class found: C(oo,v)
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Symmetry Independent Centres
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----------------------------
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17 : 0.00000000 0.00000000 0.09524518 Isotope 1
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1 : 0.00000000 0.00000000 -3.30475482 Isotope 1
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The following elements were found: X Y
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SYMGRP: Point group information
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-------------------------------
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@ Full point group is: C(oo,v)
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@ Represented as: C2v
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@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
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* The point group was generated by:
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||
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Reflection in the yz-plane
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Reflection in the xz-plane
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||
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* Group multiplication table
|
||
|
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| E C2z Oxz Oyz
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-----+--------------------
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E | E C2z Oxz Oyz
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C2z | C2z E Oyz Oxz
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||
Oxz | Oxz Oyz E C2z
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Oyz | Oyz Oxz C2z E
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||
|
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* Character table
|
||
|
||
| E C2z Oxz Oyz
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-----+--------------------
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A1 | 1 1 1 1
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B1 | 1 -1 1 -1
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B2 | 1 -1 -1 1
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||
A2 | 1 1 -1 -1
|
||
|
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* Direct product table
|
||
|
||
| A1 B1 B2 A2
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-----+--------------------
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A1 | A1 B1 B2 A2
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||
B1 | B1 A1 A2 B2
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||
B2 | B2 A2 A1 B1
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A2 | A2 B2 B1 A1
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||
|
||
|
||
Isotopic Masses
|
||
---------------
|
||
|
||
H 1.007825
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||
Cl 34.968853
|
||
|
||
Total mass: 35.976678 amu
|
||
Natural abundance: 75.759 %
|
||
|
||
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
||
|
||
|
||
Atoms and basis sets
|
||
--------------------
|
||
|
||
Number of atom types : 2
|
||
Total number of atoms: 2
|
||
|
||
Basis set used is "cc-pVQZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
H 1 1.0000 37 35 [6s3p2d1f|4s3p2d1f]
|
||
Cl 1 17.0000 102 74 [16s11p3d2f1g|6s5p3d2f1g]
|
||
----------------------------------------------------------------------
|
||
total: 2 18.0000 139 109
|
||
----------------------------------------------------------------------
|
||
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
|
||
H : 1 x 0.0000000000 2 y 0.0000000000 3 z -3.3047548248
|
||
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0952451752
|
||
|
||
|
||
Symmetry Coordinates
|
||
--------------------
|
||
|
||
Number of coordinates in each symmetry: 2 2 2 0
|
||
|
||
Symmetry A1 ( 1)
|
||
|
||
1 H z 3
|
||
2 Cl z 6
|
||
|
||
Symmetry B1 ( 2)
|
||
|
||
3 H x 1
|
||
4 Cl x 4
|
||
|
||
Symmetry B2 ( 3)
|
||
|
||
5 H y 2
|
||
6 Cl y 5
|
||
|
||
|
||
Interatomic separations (in Angstrom):
|
||
--------------------------------------
|
||
|
||
H Cl
|
||
------ ------
|
||
H : 0.000000
|
||
Cl : 1.799203 0.000000
|
||
|
||
|
||
Max interatomic separation is 1.7992 Angstrom ( 3.4000 Bohr)
|
||
between atoms 2 and 1, "Cl " and "H ".
|
||
|
||
Min HX interatomic separation is 1.7992 Angstrom ( 3.4000 Bohr)
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 3.171068 0.000000 1.000000 0.000000
|
||
IC 3.171068 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 159371.86 MHz ( 5.316073 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 5.000000000000 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 48 25 25 11
|
||
|
||
|
||
Symmetry A1 ( 1)
|
||
|
||
1 H s 1
|
||
2 H s 2
|
||
3 H s 3
|
||
4 H s 4
|
||
5 H pz 7
|
||
6 H pz 10
|
||
7 H pz 13
|
||
8 H dxx 14
|
||
9 H dyy 17
|
||
10 H dzz 19
|
||
11 H dxx 20
|
||
12 H dyy 23
|
||
13 H dzz 25
|
||
14 H fxxz 28
|
||
15 H fyyz 33
|
||
16 H fzzz 35
|
||
17 Cl s 36
|
||
18 Cl s 37
|
||
19 Cl s 38
|
||
20 Cl s 39
|
||
21 Cl s 40
|
||
22 Cl s 41
|
||
23 Cl pz 44
|
||
24 Cl pz 47
|
||
25 Cl pz 50
|
||
26 Cl pz 53
|
||
27 Cl pz 56
|
||
28 Cl dxx 57
|
||
29 Cl dyy 60
|
||
30 Cl dzz 62
|
||
31 Cl dxx 63
|
||
32 Cl dyy 66
|
||
33 Cl dzz 68
|
||
34 Cl dxx 69
|
||
35 Cl dyy 72
|
||
36 Cl dzz 74
|
||
37 Cl fxxz 77
|
||
38 Cl fyyz 82
|
||
39 Cl fzzz 84
|
||
40 Cl fxxz 87
|
||
41 Cl fyyz 92
|
||
42 Cl fzzz 94
|
||
43 Cl g500 95
|
||
44 Cl g500 98
|
||
45 Cl g500 100
|
||
46 Cl g500 105
|
||
47 Cl g500 107
|
||
48 Cl g500 109
|
||
|
||
|
||
Symmetry B1 ( 2)
|
||
|
||
49 H px 5
|
||
50 H px 8
|
||
51 H px 11
|
||
52 H dxz 16
|
||
53 H dxz 22
|
||
54 H fxxx 26
|
||
55 H fxyy 29
|
||
56 H fxzz 31
|
||
57 Cl px 42
|
||
58 Cl px 45
|
||
59 Cl px 48
|
||
60 Cl px 51
|
||
61 Cl px 54
|
||
62 Cl dxz 59
|
||
63 Cl dxz 65
|
||
64 Cl dxz 71
|
||
65 Cl fxxx 75
|
||
66 Cl fxyy 78
|
||
67 Cl fxzz 80
|
||
68 Cl fxxx 85
|
||
69 Cl fxyy 88
|
||
70 Cl fxzz 90
|
||
71 Cl g500 97
|
||
72 Cl g500 102
|
||
73 Cl g500 104
|
||
|
||
|
||
Symmetry B2 ( 3)
|
||
|
||
74 H py 6
|
||
75 H py 9
|
||
76 H py 12
|
||
77 H dyz 18
|
||
78 H dyz 24
|
||
79 H fxxy 27
|
||
80 H fyyy 32
|
||
81 H fyzz 34
|
||
82 Cl py 43
|
||
83 Cl py 46
|
||
84 Cl py 49
|
||
85 Cl py 52
|
||
86 Cl py 55
|
||
87 Cl dyz 61
|
||
88 Cl dyz 67
|
||
89 Cl dyz 73
|
||
90 Cl fxxy 76
|
||
91 Cl fyyy 81
|
||
92 Cl fyzz 83
|
||
93 Cl fxxy 86
|
||
94 Cl fyyy 91
|
||
95 Cl fyzz 93
|
||
96 Cl g500 99
|
||
97 Cl g500 106
|
||
98 Cl g500 108
|
||
|
||
|
||
Symmetry A2 ( 4)
|
||
|
||
99 H dxy 15
|
||
100 H dxy 21
|
||
101 H fxyz 30
|
||
102 Cl dxy 58
|
||
103 Cl dxy 64
|
||
104 Cl dxy 70
|
||
105 Cl fxyz 79
|
||
106 Cl fxyz 89
|
||
107 Cl g500 96
|
||
108 Cl g500 101
|
||
109 Cl g500 103
|
||
|
||
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
|
||
|
||
Symmetries of magnetic field: B2 (3) B1 (2) A2 (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
|
||
--------------------------------------
|
||
|
||
au Debye C m (/(10**-30)
|
||
|
||
z -1.68558685 -4.28433414 -14.29100042
|
||
|
||
|
||
Time used in DERHAM is 0.12 seconds
|
||
|
||
Threshold for neglecting two-electron integrals: 1.00D-12
|
||
HERMIT - Number of two-electron integrals written: 4120117 ( 22.9% )
|
||
HERMIT - Megabytes written: 47.178
|
||
|
||
Time used in TWOINT is 1.88 seconds
|
||
Total CPU time used in HERMIT: 2.19 seconds
|
||
Total wall time used in HERMIT: 0.56 seconds
|
||
|
||
|
||
.----------------------------------.
|
||
| End of Integral Section (HERMIT) |
|
||
`----------------------------------'
|
||
|
||
|
||
|
||
.--------------------------------------------.
|
||
| Starting in Wave Function Section (SIRIUS) |
|
||
`--------------------------------------------'
|
||
|
||
NCCEXCI for singlet: 3 3 3 3
|
||
NCCEXCI for triplet: 3 3 3 3
|
||
|
||
*** Output from Huckel module :
|
||
|
||
Using EWMO model: T
|
||
Using EHT model: F
|
||
Number of Huckel orbitals each symmetry: 9 3 3 1
|
||
|
||
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
|
||
which normally is better than Extended Huckel Theory.
|
||
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 1
|
||
-104.884254 -10.683553 -8.072298 -2.401727 -0.655910
|
||
-0.340408 -0.222224 -0.194063 -0.021712
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 2
|
||
-8.072200 -0.506400 -0.055556
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 3
|
||
-8.072200 -0.506400 -0.055556
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 4
|
||
-0.055556
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Thu Jan 23 07:27:56 2020
|
||
Host name : nazare034.cluster
|
||
|
||
Title lines from ".mol" input file:
|
||
CO/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 EWMO " input option
|
||
|
||
Wave function specification
|
||
============================
|
||
|
||
For the specification of the Coupled Cluster: see later.
|
||
|
||
@ Wave function type --- CC ---
|
||
@ Number of closed shell electrons 18
|
||
@ Number of electrons in active shells 0
|
||
@ Total charge of the molecule 0
|
||
|
||
@ Spin multiplicity and 2 M_S 1 0
|
||
@ Total number of symmetries 4 (point group: C2v)
|
||
@ Reference state symmetry 1 (irrep name : A1 )
|
||
|
||
Orbital specifications
|
||
======================
|
||
@ Abelian symmetry species All | 1 2 3 4
|
||
@ | A1 B1 B2 A2
|
||
--- | --- --- --- ---
|
||
@ Total number of orbitals 109 | 48 25 25 11
|
||
@ Number of basis functions 109 | 48 25 25 11
|
||
|
||
** Automatic occupation of RHF orbitals **
|
||
|
||
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
||
-- Initial occupation of symmetries is :
|
||
@ Occupied SCF orbitals 9 | 5 2 2 0
|
||
|
||
Maximum number of Fock iterations 0
|
||
Maximum number of DIIS iterations 60
|
||
Maximum number of QC-SCF iterations 60
|
||
Threshold for SCF convergence 1.00D-06
|
||
|
||
|
||
Changes of defaults for CC:
|
||
---------------------------
|
||
|
||
|
||
-Iterative triple excitations included
|
||
|
||
-Implicit frozen core calculation
|
||
-Excitation energies calculated
|
||
|
||
|
||
|
||
***********************************************
|
||
***** DIIS acceleration of SCF iterations *****
|
||
***********************************************
|
||
|
||
C1-DIIS algorithm; max error vectors = 8
|
||
|
||
Automatic occupation of symmetries with 18 electrons.
|
||
|
||
Iter Total energy Error norm Delta(E) SCF occupation
|
||
-----------------------------------------------------------------------------
|
||
|
||
Calculating AOSUPINT
|
||
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
||
Threshold for discarding integrals : 1.00D-12 )
|
||
CPU time used in FORMSUP is 0.80 seconds
|
||
WALL time used in FORMSUP is 0.22 seconds
|
||
@ 1 -459.964363645 1.40D+00 -4.60D+02 5 2 2 0
|
||
Virial theorem: -V/T = 2.004276
|
||
@ MULPOP H 0.08; Cl -0.08;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -460.024453932 2.65D-01 -6.01D-02 5 2 2 0
|
||
Virial theorem: -V/T = 1.999675
|
||
@ MULPOP H 0.20; Cl -0.20;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -460.028534794 8.31D-02 -4.08D-03 5 2 2 0
|
||
Virial theorem: -V/T = 2.001187
|
||
@ MULPOP H 0.20; Cl -0.20;
|
||
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -460.029006434 1.96D-02 -4.72D-04 5 2 2 0
|
||
Virial theorem: -V/T = 2.000732
|
||
@ MULPOP H 0.21; Cl -0.21;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -460.029081484 6.13D-03 -7.51D-05 5 2 2 0
|
||
Virial theorem: -V/T = 2.000765
|
||
@ MULPOP H 0.22; Cl -0.22;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -460.029090075 1.64D-03 -8.59D-06 5 2 2 0
|
||
Virial theorem: -V/T = 2.000775
|
||
@ MULPOP H 0.23; Cl -0.23;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -460.029090528 2.47D-04 -4.53D-07 5 2 2 0
|
||
Virial theorem: -V/T = 2.000777
|
||
@ MULPOP H 0.23; Cl -0.23;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -460.029090536 5.83D-05 -8.16D-09 5 2 2 0
|
||
Virial theorem: -V/T = 2.000776
|
||
@ MULPOP H 0.23; Cl -0.23;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -460.029090537 1.20D-05 -4.37D-10 5 2 2 0
|
||
Virial theorem: -V/T = 2.000776
|
||
@ MULPOP H 0.23; Cl -0.23;
|
||
-----------------------------------------------------------------------------
|
||
@ 10 -460.029090537 1.47D-06 -1.90D-11 5 2 2 0
|
||
Virial theorem: -V/T = 2.000776
|
||
@ MULPOP H 0.23; Cl -0.23;
|
||
-----------------------------------------------------------------------------
|
||
@ 11 -460.029090537 3.67D-07 -4.55D-13 5 2 2 0
|
||
|
||
@ *** DIIS converged in 11 iterations !
|
||
@ Converged SCF energy, gradient: -460.029090536952 3.67D-07
|
||
- total time used in SIRFCK : 0.00 seconds
|
||
|
||
|
||
*** SCF orbital energy analysis ***
|
||
|
||
Only the 20 lowest virtual orbital energies printed in each symmetry.
|
||
|
||
Number of electrons : 18
|
||
Orbital occupations : 5 2 2 0
|
||
|
||
Sym Hartree-Fock orbital energies
|
||
|
||
1 A1 -104.86085439 -10.58037757 -8.04687250 -1.06154940 -0.52069895
|
||
0.00010937 0.23334835 0.25171966 0.35453455 0.52661231
|
||
0.60700052 0.92656977 0.93613639 1.13316482 1.37075514
|
||
1.45242633 1.47954488 1.52153147 1.92611176 2.10949279
|
||
2.23573946 2.31911345 2.45011887 3.07082263 3.17881014
|
||
|
||
2 B1 -8.04543796 -0.46601022 0.30177497 0.42540051 0.68909125
|
||
1.13971878 1.45549783 1.56817004 1.61270566 1.88159522
|
||
2.31328277 2.54547725 3.93175860 3.96107466 4.04716857
|
||
4.30345116 4.48981164 4.51017306 5.98542818 6.21736857
|
||
6.45213382 8.40666768
|
||
|
||
3 B2 -8.04543796 -0.46601022 0.30177497 0.42540051 0.68909125
|
||
1.13971878 1.45549783 1.56817004 1.61270566 1.88159522
|
||
2.31328277 2.54547725 3.93175860 3.96107466 4.04716857
|
||
4.30345116 4.48981164 4.51017306 5.98542818 6.21736857
|
||
6.45213382 8.40666768
|
||
|
||
4 A2 0.52661231 1.47954488 1.52153147 2.10949279 3.92736304
|
||
3.94950275 4.01950677 4.29905306 6.07046365 8.07632940
|
||
8.71624241
|
||
|
||
E(LUMO) : 0.00010937 au (symmetry 1)
|
||
- E(HOMO) : -0.46601022 au (symmetry 3)
|
||
------------------------------------------
|
||
gap : 0.46611959 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 1.420 0.374
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep A1 in C2v )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -460.029090536952
|
||
@ Nuclear repulsion: 5.000000000000
|
||
@ Electronic energy: -465.029090536952
|
||
|
||
@ Final gradient norm: 0.000000366947
|
||
|
||
|
||
Date and time (Linux) : Thu Jan 23 07:27:57 2020
|
||
Host name : nazare034.cluster
|
||
|
||
|
||
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
||
|
||
File label for MO orbitals: 23Jan20 FOCKDIIS
|
||
|
||
(Only coefficients > 0.0100 are printed.)
|
||
|
||
Molecular orbitals for symmetry species 1 (A1 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 H :s -0.0000 -0.0003 -0.0002 0.1373 0.5777 0.6842 0.1002
|
||
2 H :s 0.0000 0.0000 -0.0000 -0.0046 -0.0198 0.0082 -0.2288
|
||
3 H :s -0.0000 0.0002 -0.0001 -0.0293 -0.0293 -0.2887 2.1609
|
||
4 H :s -0.0000 0.0002 -0.0000 -0.0307 -0.0504 0.8597 -1.7878
|
||
5 H :pz -0.0000 -0.0000 0.0000 -0.0019 0.0023 0.0121 -0.0602
|
||
6 H :pz 0.0000 -0.0001 -0.0002 0.0148 0.0048 -0.0619 0.2191
|
||
7 H :pz -0.0000 0.0001 -0.0001 0.0079 0.0295 0.0037 -0.1194
|
||
8 H :dxx -0.0000 -0.0000 -0.0000 0.0002 0.0004 0.0024 -0.0107
|
||
9 H :dyy -0.0000 -0.0000 -0.0000 0.0002 0.0004 0.0024 -0.0107
|
||
10 H :dzz -0.0000 -0.0000 -0.0000 0.0004 0.0007 0.0023 -0.0102
|
||
11 H :dxx 0.0000 -0.0000 -0.0000 0.0006 -0.0005 0.0194 -0.1301
|
||
12 H :dyy 0.0000 -0.0000 -0.0000 0.0006 -0.0005 0.0194 -0.1301
|
||
13 H :dzz -0.0000 0.0000 -0.0000 0.0028 0.0032 0.0219 -0.1284
|
||
14 H :fxxz -0.0000 -0.0000 -0.0000 -0.0011 0.0001 0.0057 -0.0245
|
||
15 H :fyyz -0.0000 -0.0000 -0.0000 -0.0011 0.0001 0.0057 -0.0245
|
||
16 H :fzzz 0.0000 0.0000 0.0000 -0.0009 0.0006 0.0056 -0.0222
|
||
17 Cl :s 1.0002 -0.0001 -0.0000 0.0001 -0.0002 -0.0001 -0.0059
|
||
18 Cl :s 0.0025 -1.0030 0.0014 -0.0006 -0.0064 -0.0068 -0.1000
|
||
19 Cl :s 0.0065 -0.0087 -0.0075 0.9751 -0.1701 -0.2074 -0.1784
|
||
20 Cl :s 0.0011 0.0093 -0.0009 0.0156 0.0068 0.0518 1.8904
|
||
21 Cl :s -0.0034 -0.0167 0.0011 -0.0325 0.0029 0.2176 -1.5069
|
||
22 Cl :s -0.0015 0.0008 0.0020 -0.0019 -0.0849 -0.8821 -3.3616
|
||
23 Cl :pz -0.0021 -0.0044 0.9877 -0.0008 0.0093 -0.0867 0.0591
|
||
24 Cl :pz -0.0068 -0.0249 -0.0391 -0.0124 -0.7018 0.2729 0.4311
|
||
25 Cl :pz 0.0039 0.0159 0.0255 0.0130 0.0101 0.3998 -0.2687
|
||
26 Cl :pz 0.0041 0.0157 0.0255 -0.0176 -0.0425 -0.6553 0.4880
|
||
27 Cl :pz 0.0015 0.0057 0.0082 0.0030 0.0158 0.5686 -0.3079
|
||
28 Cl :dxx -0.0006 0.0030 0.0012 0.0001 -0.0067 -0.0070 0.0427
|
||
29 Cl :dyy -0.0006 0.0030 0.0012 0.0001 -0.0067 -0.0070 0.0427
|
||
30 Cl :dzz -0.0006 -0.0002 -0.0010 0.0016 0.0151 0.0170 0.0808
|
||
31 Cl :dxx -0.0001 -0.0040 -0.0008 0.0014 0.0087 0.0175 0.2517
|
||
32 Cl :dyy -0.0001 -0.0040 -0.0008 0.0014 0.0087 0.0175 0.2517
|
||
33 Cl :dzz -0.0000 0.0050 0.0055 -0.0004 -0.0109 -0.0106 0.2473
|
||
34 Cl :dxx -0.0001 0.0011 0.0001 0.0029 0.0006 0.0790 0.6633
|
||
35 Cl :dyy -0.0001 0.0011 0.0001 0.0029 0.0006 0.0790 0.6633
|
||
36 Cl :dzz -0.0001 0.0009 0.0002 0.0035 0.0284 0.0881 0.7952
|
||
40 Cl :fxxz -0.0001 -0.0005 -0.0009 0.0029 0.0066 0.0874 -0.0622
|
||
41 Cl :fyyz -0.0001 -0.0005 -0.0009 0.0029 0.0066 0.0874 -0.0622
|
||
42 Cl :fzzz -0.0001 -0.0004 -0.0011 0.0013 0.0006 0.0889 -0.0586
|
||
43 Cl :g500 -0.0000 0.0007 0.0002 0.0001 -0.0012 -0.0015 0.0145
|
||
44 Cl :g500 -0.0001 0.0015 0.0003 0.0003 -0.0024 -0.0030 0.0291
|
||
45 Cl :g500 -0.0001 0.0006 -0.0003 0.0006 0.0012 0.0026 0.0285
|
||
46 Cl :g500 -0.0000 0.0007 0.0002 0.0001 -0.0012 -0.0015 0.0145
|
||
47 Cl :g500 -0.0001 0.0006 -0.0003 0.0006 0.0012 0.0026 0.0285
|
||
48 Cl :g500 -0.0000 -0.0001 -0.0005 0.0007 0.0030 0.0044 0.0160
|
||
|
||
Orbital 8 9 10 11 12 13 14
|
||
1 H :s 0.0360 0.1887 0.0000 -0.1527 0.9480 -0.0772 -2.4111
|
||
2 H :s 0.1362 0.0455 -0.0000 -0.1636 -0.0153 0.0038 -1.4653
|
||
3 H :s -1.1726 -0.1177 -0.0000 1.4409 0.0903 0.1020 6.9149
|
||
4 H :s 1.2488 -1.9558 -0.0000 -0.6345 1.4000 -0.9993 -0.0825
|
||
5 H :pz -0.0032 -0.1546 0.0000 -0.4448 0.7301 -0.2193 0.2532
|
||
6 H :pz 0.0000 0.5671 -0.0000 1.6011 -2.7216 0.8142 -0.9812
|
||
7 H :pz -0.1154 -0.5202 0.0000 -0.9619 2.6154 -0.6639 1.1665
|
||
8 H :dxx 0.0041 -0.0011 0.0013 -0.0051 0.0120 0.0002 -0.0264
|
||
9 H :dyy 0.0041 -0.0011 -0.0013 -0.0051 0.0120 0.0002 -0.0264
|
||
10 H :dzz 0.0064 -0.0004 0.0000 -0.0081 0.0011 -0.0014 -0.0343
|
||
11 H :dxx 0.0718 0.0126 -0.0079 -0.0876 0.0445 -0.0060 -0.5573
|
||
12 H :dyy 0.0718 0.0126 0.0079 -0.0876 0.0445 -0.0060 -0.5573
|
||
13 H :dzz 0.0535 -0.0401 -0.0000 -0.0424 0.1446 -0.0113 -0.4757
|
||
14 H :fxxz -0.0011 -0.0571 0.0002 -0.1638 0.2670 -0.0764 0.0859
|
||
15 H :fyyz -0.0011 -0.0571 -0.0002 -0.1638 0.2670 -0.0764 0.0859
|
||
16 H :fzzz -0.0005 -0.0605 0.0000 -0.1631 0.2751 -0.0838 0.0983
|
||
17 Cl :s -0.0114 0.0059 0.0000 -0.0022 0.0066 0.0311 -0.0022
|
||
18 Cl :s -0.1920 0.1019 0.0000 -0.0375 0.1215 0.5963 -0.0425
|
||
19 Cl :s -0.2322 0.1258 0.0000 -0.0591 0.4371 2.2710 -0.1466
|
||
20 Cl :s 3.8916 -2.3225 -0.0000 0.8141 -2.0149 -11.9730 1.0593
|
||
21 Cl :s -1.7735 -0.0079 0.0000 -0.7613 4.4061 12.7427 -1.1046
|
||
22 Cl :s -10.3581 8.7674 0.0000 -1.0930 -2.6411 17.4014 -2.0367
|
||
23 Cl :pz 0.3786 1.0309 -0.0000 -0.5184 -0.3781 -0.2342 -0.9691
|
||
24 Cl :pz 1.4636 4.0066 -0.0000 -1.9103 -0.8830 -0.7524 -3.0331
|
||
25 Cl :pz -1.8401 -4.5314 0.0000 2.3050 2.8649 1.3074 5.3837
|
||
26 Cl :pz 3.2401 7.3161 0.0000 -3.8055 -6.0714 -2.4709 -9.6690
|
||
27 Cl :pz -0.9856 -3.8970 0.0000 1.1650 2.2137 -0.3362 2.2245
|
||
28 Cl :dxx 0.1146 -0.0471 -0.0685 0.0706 -0.0315 -0.3213 0.0459
|
||
29 Cl :dyy 0.1146 -0.0471 0.0685 0.0706 -0.0315 -0.3213 0.0459
|
||
30 Cl :dzz 0.1029 -0.0908 0.0000 -0.0766 -0.1052 -0.2571 -0.0205
|
||
31 Cl :dxx 0.5179 -0.3314 -0.0532 0.0928 -0.2551 -1.6121 0.0973
|
||
32 Cl :dyy 0.5179 -0.3314 0.0532 0.0928 -0.2551 -1.6121 0.0973
|
||
33 Cl :dzz 0.5206 -0.2798 -0.0000 0.1652 -0.3027 -1.6623 0.2423
|
||
34 Cl :dxx 1.7729 -1.3283 -0.4865 0.4860 0.1462 -4.0651 0.3966
|
||
35 Cl :dyy 1.7729 -1.3283 0.4865 0.4860 0.1462 -4.0651 0.3966
|
||
36 Cl :dzz 1.7964 -1.1531 -0.0000 -0.1544 -1.1162 -3.7769 -0.1120
|
||
37 Cl :fxxz -0.0131 -0.0214 -0.0001 0.0069 0.0390 0.0083 0.0456
|
||
38 Cl :fyyz -0.0131 -0.0214 0.0001 0.0069 0.0390 0.0083 0.0456
|
||
39 Cl :fzzz -0.0072 -0.0079 -0.0000 0.0054 0.0186 0.0108 0.0257
|
||
40 Cl :fxxz -0.4211 -0.9468 0.0033 0.5007 0.7938 0.3349 1.2512
|
||
41 Cl :fyyz -0.4211 -0.9468 -0.0033 0.5007 0.7938 0.3349 1.2512
|
||
42 Cl :fzzz -0.4425 -1.0010 0.0000 0.5062 0.8718 0.3236 1.4561
|
||
43 Cl :g500 0.0303 -0.0132 0.0084 0.0080 -0.0191 -0.0867 0.0146
|
||
44 Cl :g500 0.0606 -0.0263 -0.0000 0.0160 -0.0382 -0.1734 0.0292
|
||
45 Cl :g500 0.0591 -0.0415 0.0071 0.0148 -0.0178 -0.1643 0.0111
|
||
46 Cl :g500 0.0303 -0.0132 -0.0084 0.0080 -0.0191 -0.0867 0.0146
|
||
47 Cl :g500 0.0591 -0.0415 -0.0071 0.0148 -0.0178 -0.1643 0.0111
|
||
48 Cl :g500 0.0295 -0.0254 0.0000 -0.0024 -0.0045 -0.0777 -0.0099
|
||
|
||
Orbital 15
|
||
1 H :s 0.6804
|
||
2 H :s 0.7026
|
||
3 H :s -3.4789
|
||
4 H :s 0.6716
|
||
5 H :pz -0.5823
|
||
6 H :pz 2.2395
|
||
7 H :pz -1.5597
|
||
10 H :dzz 0.0107
|
||
11 H :dxx 0.2036
|
||
12 H :dyy 0.2036
|
||
13 H :dzz 0.3482
|
||
14 H :fxxz -0.2094
|
||
15 H :fyyz -0.2094
|
||
16 H :fzzz -0.2112
|
||
18 Cl :s -0.1179
|
||
19 Cl :s -0.4818
|
||
20 Cl :s 3.2146
|
||
21 Cl :s -3.3307
|
||
22 Cl :s -4.4585
|
||
23 Cl :pz -3.2937
|
||
24 Cl :pz -10.7571
|
||
25 Cl :pz 15.5375
|
||
26 Cl :pz -25.4508
|
||
27 Cl :pz 4.7266
|
||
28 Cl :dxx -0.0276
|
||
29 Cl :dyy -0.0276
|
||
30 Cl :dzz 0.2412
|
||
31 Cl :dxx 0.5698
|
||
32 Cl :dyy 0.5698
|
||
33 Cl :dzz 0.2412
|
||
34 Cl :dxx 1.1285
|
||
35 Cl :dyy 1.1285
|
||
36 Cl :dzz 1.2779
|
||
37 Cl :fxxz 0.0711
|
||
38 Cl :fyyz 0.0711
|
||
39 Cl :fzzz 0.0459
|
||
40 Cl :fxxz 3.3582
|
||
41 Cl :fyyz 3.3582
|
||
42 Cl :fzzz 3.5099
|
||
44 Cl :g500 -0.0120
|
||
45 Cl :g500 0.0691
|
||
47 Cl :g500 0.0691
|
||
48 Cl :g500 0.0654
|
||
|
||
Molecular orbitals for symmetry species 2 (B1 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 H :px -0.0000 -0.0039 -0.0791 -0.4621 0.6010 -0.1356 0.4698
|
||
2 H :px 0.0001 0.0088 0.2765 1.6650 -2.1944 0.5062 -1.7664
|
||
3 H :px 0.0001 -0.0174 -0.1538 -0.9722 1.4100 -0.1281 0.2640
|
||
4 H :dxz -0.0000 0.0000 -0.0009 -0.0017 0.0007 -0.0043 0.0192
|
||
5 H :dxz 0.0001 -0.0030 0.0070 0.0065 -0.0115 0.0355 -0.1585
|
||
6 H :fxxx -0.0000 -0.0012 -0.0299 -0.1732 0.2236 -0.0530 0.1808
|
||
7 H :fxyy -0.0000 -0.0012 -0.0299 -0.1732 0.2236 -0.0530 0.1808
|
||
8 H :fxzz 0.0000 -0.0014 -0.0278 -0.1729 0.2283 -0.0484 0.1743
|
||
9 Cl :px 1.0021 0.0066 1.2242 -0.2446 0.1251 3.2664 0.2624
|
||
10 Cl :px 0.0029 -0.9554 4.7072 -0.8697 0.4300 10.4763 0.8862
|
||
11 Cl :px -0.0055 -0.0273 -5.3151 1.0171 -0.5220 -15.7922 -1.1579
|
||
12 Cl :px -0.0042 0.0287 8.4097 -1.5308 0.8137 26.0758 1.7389
|
||
13 Cl :px -0.0010 -0.0357 -3.2210 0.7907 -0.6087 -4.8312 -0.3869
|
||
14 Cl :dxz -0.0028 0.0018 0.0070 0.1043 0.1239 -0.0062 0.7326
|
||
15 Cl :dxz 0.0078 -0.0005 0.0060 0.0225 0.0681 0.0160 -1.3107
|
||
16 Cl :dxz -0.0001 0.0065 0.0458 0.5308 0.9107 0.0076 -0.8844
|
||
17 Cl :fxxx 0.0005 0.0008 -0.0166 0.0034 -0.0018 -0.0658 -0.0093
|
||
18 Cl :fxyy 0.0005 0.0008 -0.0166 0.0034 -0.0018 -0.0658 -0.0093
|
||
19 Cl :fxzz 0.0007 -0.0004 -0.0155 -0.0031 0.0021 -0.0677 0.0217
|
||
20 Cl :fxxx 0.0003 -0.0033 -1.1358 0.2039 -0.1054 -3.5865 -0.1677
|
||
21 Cl :fxyy 0.0003 -0.0033 -1.1358 0.2039 -0.1054 -3.5865 -0.1677
|
||
22 Cl :fxzz 0.0002 -0.0080 -1.1356 0.2182 -0.1067 -3.5757 -0.5695
|
||
23 Cl :g500 -0.0008 0.0001 -0.0012 -0.0033 -0.0121 -0.0034 0.2425
|
||
24 Cl :g500 -0.0008 0.0001 -0.0012 -0.0033 -0.0121 -0.0034 0.2425
|
||
25 Cl :g500 -0.0008 0.0001 -0.0008 -0.0026 -0.0081 -0.0029 0.2465
|
||
|
||
Orbital 8 9 10 11 12
|
||
1 H :px 0.0000 -0.5417 -2.1816 -0.0165 0.3476
|
||
2 H :px -0.0000 2.0760 8.3094 0.0462 -1.3351
|
||
3 H :px 0.0000 -0.8396 -1.6657 -0.0721 0.8137
|
||
4 H :dxz 0.0000 -0.0264 0.0067 0.0087 -0.1318
|
||
5 H :dxz -0.0000 0.2057 -0.0735 -0.0965 1.1879
|
||
6 H :fxxx -0.0007 -0.2003 -0.8300 -0.0074 0.1312
|
||
7 H :fxyy 0.0021 -0.2003 -0.8300 -0.0074 0.1312
|
||
8 H :fxzz 0.0000 -0.2189 -0.8266 -0.0040 0.1179
|
||
9 Cl :px 0.0000 -0.2453 -0.3024 1.0283 -0.3438
|
||
10 Cl :px 0.0000 -0.8505 -0.9766 4.7387 -1.0233
|
||
11 Cl :px -0.0000 1.2096 1.3694 -11.5018 0.7363
|
||
12 Cl :px -0.0000 -2.0934 -2.0925 30.9267 0.4524
|
||
13 Cl :px -0.0000 0.5682 0.6264 -2.7540 0.1462
|
||
14 Cl :dxz 0.0000 0.5858 0.0821 0.0150 -0.0702
|
||
15 Cl :dxz -0.0000 -0.9948 -0.1003 -0.0507 0.2620
|
||
16 Cl :dxz 0.0000 -0.7848 -0.1741 -0.0775 0.6831
|
||
17 Cl :fxxx 0.0216 0.0156 -0.0005 -0.1835 -0.0194
|
||
18 Cl :fxyy -0.0648 0.0156 -0.0005 -0.1835 -0.0194
|
||
19 Cl :fxzz 0.0000 -0.0309 0.0227 -0.1835 0.0068
|
||
20 Cl :fxxx -0.2167 0.1669 0.3399 -4.2286 0.0559
|
||
21 Cl :fxyy 0.6501 0.1669 0.3399 -4.2286 0.0559
|
||
22 Cl :fxzz -0.0000 0.7698 0.0871 -4.1567 -0.5053
|
||
23 Cl :g500 0.0005 0.1847 0.0266 0.0066 -0.0222
|
||
24 Cl :g500 -0.0014 0.1847 0.0266 0.0066 -0.0222
|
||
25 Cl :g500 0.0000 0.1854 0.0041 0.0127 -0.0969
|
||
|
||
Molecular orbitals for symmetry species 3 (B2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 H :py -0.0000 -0.0039 -0.0791 -0.4621 0.6010 -0.1356 0.4698
|
||
2 H :py 0.0001 0.0088 0.2765 1.6650 -2.1944 0.5062 -1.7664
|
||
3 H :py 0.0001 -0.0174 -0.1538 -0.9722 1.4100 -0.1281 0.2640
|
||
4 H :dyz -0.0000 0.0000 -0.0009 -0.0017 0.0007 -0.0043 0.0192
|
||
5 H :dyz 0.0001 -0.0030 0.0070 0.0065 -0.0115 0.0355 -0.1585
|
||
6 H :fxxy -0.0000 -0.0012 -0.0299 -0.1732 0.2236 -0.0530 0.1808
|
||
7 H :fyyy -0.0000 -0.0012 -0.0299 -0.1732 0.2236 -0.0530 0.1808
|
||
8 H :fyzz 0.0000 -0.0014 -0.0278 -0.1729 0.2283 -0.0484 0.1743
|
||
9 Cl :py 1.0021 0.0066 1.2242 -0.2446 0.1251 3.2664 0.2624
|
||
10 Cl :py 0.0029 -0.9554 4.7072 -0.8697 0.4300 10.4763 0.8862
|
||
11 Cl :py -0.0055 -0.0273 -5.3151 1.0171 -0.5220 -15.7922 -1.1579
|
||
12 Cl :py -0.0042 0.0287 8.4097 -1.5308 0.8137 26.0758 1.7389
|
||
13 Cl :py -0.0010 -0.0357 -3.2210 0.7907 -0.6087 -4.8312 -0.3869
|
||
14 Cl :dyz -0.0028 0.0018 0.0070 0.1043 0.1239 -0.0062 0.7326
|
||
15 Cl :dyz 0.0078 -0.0005 0.0060 0.0225 0.0681 0.0160 -1.3107
|
||
16 Cl :dyz -0.0001 0.0065 0.0458 0.5308 0.9107 0.0076 -0.8844
|
||
17 Cl :fxxy 0.0005 0.0008 -0.0166 0.0034 -0.0018 -0.0658 -0.0093
|
||
18 Cl :fyyy 0.0005 0.0008 -0.0166 0.0034 -0.0018 -0.0658 -0.0093
|
||
19 Cl :fyzz 0.0007 -0.0004 -0.0155 -0.0031 0.0021 -0.0677 0.0217
|
||
20 Cl :fxxy 0.0003 -0.0033 -1.1358 0.2039 -0.1054 -3.5865 -0.1677
|
||
21 Cl :fyyy 0.0003 -0.0033 -1.1358 0.2039 -0.1054 -3.5865 -0.1677
|
||
22 Cl :fyzz 0.0002 -0.0080 -1.1356 0.2182 -0.1067 -3.5757 -0.5695
|
||
23 Cl :g500 -0.0008 0.0001 -0.0012 -0.0033 -0.0121 -0.0034 0.2425
|
||
24 Cl :g500 -0.0008 0.0001 -0.0012 -0.0033 -0.0121 -0.0034 0.2425
|
||
25 Cl :g500 -0.0008 0.0001 -0.0008 -0.0026 -0.0081 -0.0029 0.2465
|
||
|
||
Orbital 8 9 10 11 12
|
||
1 H :py 0.0000 -0.5417 -2.1816 -0.0165 0.3476
|
||
2 H :py -0.0000 2.0760 8.3094 0.0462 -1.3351
|
||
3 H :py 0.0000 -0.8396 -1.6657 -0.0721 0.8137
|
||
4 H :dyz 0.0000 -0.0264 0.0067 0.0087 -0.1318
|
||
5 H :dyz -0.0000 0.2057 -0.0735 -0.0965 1.1879
|
||
6 H :fxxy 0.0021 -0.2003 -0.8300 -0.0074 0.1312
|
||
7 H :fyyy -0.0007 -0.2003 -0.8300 -0.0074 0.1312
|
||
8 H :fyzz 0.0000 -0.2189 -0.8266 -0.0040 0.1179
|
||
9 Cl :py 0.0000 -0.2453 -0.3024 1.0283 -0.3438
|
||
10 Cl :py 0.0000 -0.8505 -0.9766 4.7387 -1.0233
|
||
11 Cl :py -0.0000 1.2096 1.3694 -11.5018 0.7363
|
||
12 Cl :py -0.0000 -2.0934 -2.0925 30.9267 0.4524
|
||
13 Cl :py -0.0000 0.5682 0.6264 -2.7540 0.1462
|
||
14 Cl :dyz 0.0000 0.5858 0.0821 0.0150 -0.0702
|
||
15 Cl :dyz -0.0000 -0.9948 -0.1003 -0.0507 0.2620
|
||
16 Cl :dyz 0.0000 -0.7848 -0.1741 -0.0775 0.6831
|
||
17 Cl :fxxy -0.0648 0.0156 -0.0005 -0.1835 -0.0194
|
||
18 Cl :fyyy 0.0216 0.0156 -0.0005 -0.1835 -0.0194
|
||
19 Cl :fyzz 0.0000 -0.0309 0.0227 -0.1835 0.0068
|
||
20 Cl :fxxy 0.6501 0.1669 0.3399 -4.2286 0.0559
|
||
21 Cl :fyyy -0.2167 0.1669 0.3399 -4.2286 0.0559
|
||
22 Cl :fyzz -0.0000 0.7698 0.0871 -4.1567 -0.5053
|
||
23 Cl :g500 -0.0014 0.1847 0.0266 0.0066 -0.0222
|
||
24 Cl :g500 0.0005 0.1847 0.0266 0.0066 -0.0222
|
||
25 Cl :g500 0.0000 0.1854 0.0041 0.0127 -0.0969
|
||
|
||
Molecular orbitals for symmetry species 4 (A2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 H :dxy -0.0026 -0.0161 0.0351 -0.1380 -0.0020 -0.0000 0.0003
|
||
2 H :dxy 0.0158 0.1056 -0.2326 1.0532 -0.1174 0.0000 0.0430
|
||
3 H :fxyz -0.0003 -0.0015 -0.0077 -0.0092 0.0920 0.0000 -0.0052
|
||
4 Cl :dxy 0.1370 -0.9023 -0.1954 0.0888 -0.0640 0.0000 -0.3775
|
||
5 Cl :dxy 0.1063 1.5710 0.3533 -0.1584 -0.3428 -0.0000 -2.4469
|
||
6 Cl :dxy 0.9729 0.9831 0.2481 -0.1960 -0.0750 0.0000 -0.6151
|
||
7 Cl :fxyz 0.0002 0.0222 -0.0997 -0.0061 -0.0608 0.0000 0.0501
|
||
8 Cl :fxyz -0.0065 -0.1853 0.9840 0.3645 0.0233 -0.0000 -0.0199
|
||
9 Cl :g500 -0.0168 -0.2916 -0.0643 0.0238 -0.0477 -0.2887 0.4406
|
||
10 Cl :g500 -0.0168 -0.2916 -0.0643 0.0238 -0.0477 0.2887 0.4406
|
||
11 Cl :g500 -0.0142 -0.2919 -0.0714 0.0657 0.7004 0.0000 0.3310
|
||
|
||
Orbital 8 9 10
|
||
1 H :dxy -0.0025 0.0217 -1.2295
|
||
2 H :dxy -0.0953 0.0340 0.6216
|
||
3 H :fxyz 0.0520 0.9998 0.0282
|
||
4 Cl :dxy 0.0179 0.0228 0.0125
|
||
5 Cl :dxy 0.0662 -0.0539 -0.0583
|
||
6 Cl :dxy 0.0310 -0.0491 -0.0578
|
||
7 Cl :fxyz 1.2613 -0.1155 -0.0485
|
||
8 Cl :fxyz -0.7049 0.1528 0.0844
|
||
9 Cl :g500 -0.0183 0.0236 0.0157
|
||
10 Cl :g500 -0.0183 0.0236 0.0157
|
||
11 Cl :g500 0.0168 -0.0893 -0.0230
|
||
|
||
Total CPU time used in SIRIUS : 1.48 seconds
|
||
Total wall time used in SIRIUS : 0.39 seconds
|
||
|
||
|
||
Date and time (Linux) : Thu Jan 23 07:27:57 2020
|
||
Host name : nazare034.cluster
|
||
|
||
NOTE: 1 informational messages have been issued.
|
||
Check output, result, and error files for "INFO".
|
||
|
||
|
||
.---------------------------------------.
|
||
| End of Wave Function Section (SIRIUS) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
.------------------------------------------.
|
||
| Starting in Coupled Cluster Section (CC) |
|
||
`------------------------------------------'
|
||
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* START OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
I am freezing!
|
||
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -104.8609
|
||
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -10.5804
|
||
Freezing HF-orbital 3 of symmetry 1 and with orbital energy -8.0469
|
||
Freezing HF-orbital 74 of symmetry 3 and with orbital energy -8.0454
|
||
Freezing HF-orbital 49 of symmetry 2 and with orbital energy -8.0454
|
||
In total frozen-core per symmetry-class: 3 1 1 0
|
||
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 132
|
||
Number of t2 amplitudes : 21224
|
||
Total number of amplitudes in ccsd : 21356
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -460.2612933201737064
|
||
Iter. 1: Coupled cluster CC2 energy : -460.2612549933134005
|
||
Iter. 2: Coupled cluster CC2 energy : -460.2625166674927186
|
||
Iter. 3: Coupled cluster CC2 energy : -460.2627280874032181
|
||
Iter. 4: Coupled cluster CC2 energy : -460.2627249072871223
|
||
Iter. 5: Coupled cluster CC2 energy : -460.2627235107021306
|
||
Iter. 6: Coupled cluster CC2 energy : -460.2627242751656809
|
||
Iter. 7: Coupled cluster CC2 energy : -460.2627243881520940
|
||
Iter. 8: Coupled cluster CC2 energy : -460.2627243795124059
|
||
|
||
CC2 energy converged to within 0.10D-07 is -460.262724379512
|
||
Final 2-norm of the CC vector function: 1.58567911D-06
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -460.0290905370
|
||
|
||
Total MP2 energy: -460.2612933202
|
||
|
||
Total CC2 energy: -460.2627243795
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 21356
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 44
|
||
Start vector guessed from diagonal
|
||
... selected element no. 45
|
||
Start vector guessed from diagonal
|
||
... selected element no. 87
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3231783321 8.7941297642
|
||
2 0.4927344645 13.4079868262
|
||
3 0.5139512299 13.9853243832
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -459.939546047371266
|
||
@@ 1 2 -459.769989915040185
|
||
@@ 1 3 -459.748773149567455
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7941 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7332 %
|
||
|
||
Double Excitation Contribution : 3.2668 %
|
||
|
||
||T1||/||T2|| : 5.4416
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 44 | | 0.948065 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 44 44 | 990 | -0.070251 |
|
||
| 1 1 1 1 | 6 1 2 2 | 49 44 | 1220 | -0.051471 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9521
|
||
|
||
Printed all single excitations greater than 0.196706
|
||
|
||
Printed all double excitations greater than 0.036149
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.4080 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4577 %
|
||
|
||
Double Excitation Contribution : 3.5423 %
|
||
|
||
||T1||/||T2|| : 5.2183
|
||
|
||
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 | 87 | | 0.672760 |
|
||
| 3 3 | 1 1 | 110 | | -0.672752 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | -0.060223 |
|
||
| 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | 0.060216 |
|
||
| 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | -0.047014 |
|
||
| 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.047017 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9575
|
||
|
||
Printed all single excitations greater than 0.196426
|
||
|
||
Printed all double excitations greater than 0.037642
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9853 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1887 %
|
||
|
||
Double Excitation Contribution : 3.8113 %
|
||
|
||
||T1||/||T2|| : 5.0237
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 45 | | 0.778445 |
|
||
| 1 1 | 3 2 | 46 | | 0.315230 |
|
||
| 2 2 | 1 1 | 87 | | -0.293171 |
|
||
| 3 3 | 1 1 | 110 | | -0.293161 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 45 44 | 1034 | -0.045747 |
|
||
| 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | 0.055027 |
|
||
| 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | 0.044921 |
|
||
| 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | 0.044927 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9415
|
||
|
||
Printed all single excitations greater than 0.196152
|
||
|
||
Printed all double excitations greater than 0.039045
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 42580
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 44
|
||
Start vector guessed from diagonal
|
||
... selected element no. 45
|
||
Start vector guessed from diagonal
|
||
... selected element no. 87
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1520816697 4.1383527448
|
||
2 0.4604053932 12.5282680472
|
||
3 0.4793336238 13.0433314011
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -460.110642709839851
|
||
@@ 1 2 -459.802318986295916
|
||
@@ 1 3 -459.783390755744676
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.1384 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5262 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1243 % / 0.3495 %
|
||
|
||
||T1||/||T2|| : 14.4929
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 44 | | 0.952824 |
|
||
| 1 1 | 2 2 | 45 | | 0.234512 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 1 | 44 1 | (-) 947 | 0.014549 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9814
|
||
|
||
|
||
Printed all single excitations greater than 0.199526
|
||
|
||
|
||
Printed all double excitations greater than 0.013767
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.5283 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9613 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3985 % / 0.6401 %
|
||
|
||
||T1||/||T2|| : 9.7611
|
||
|
||
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 | 87 | | 0.664166 |
|
||
| 3 3 | 1 1 | 110 | | 0.664173 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 1 1 2 | 87 44 | (+) 3785 | -0.021876 |
|
||
| 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | 0.029491 |
|
||
| 3 1 3 1 | 1 1 1 2 | 110 44 | (+) 6039 | -0.021877 |
|
||
| 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | 0.029491 |
|
||
| 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | -0.029168 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9412
|
||
|
||
|
||
Printed all single excitations greater than 0.198959
|
||
|
||
|
||
Printed all double excitations greater than 0.020383
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0433 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7893 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3621 % / 0.8486 %
|
||
|
||
||T1||/||T2|| : 9.0331
|
||
|
||
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 | 87 | | 0.669919 |
|
||
| 3 3 | 1 1 | 110 | | -0.669987 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 1 1 2 | 87 44 | (+) 3785 | -0.023922 |
|
||
| 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | 0.029422 |
|
||
| 3 1 3 1 | 1 1 1 2 | 110 44 | (+) 6039 | 0.023941 |
|
||
| 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | -0.029421 |
|
||
| 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | -0.035436 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9496
|
||
|
||
|
||
Printed all single excitations greater than 0.198786
|
||
|
||
|
||
Printed all double excitations greater than 0.022006
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 20100
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 47
|
||
Start vector guessed from diagonal
|
||
... selected element no. 48
|
||
Start vector guessed from diagonal
|
||
... selected element no. 49
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1525178679 4.1502223030
|
||
2 0.4226609626 11.5011898449
|
||
3 0.4595578115 12.5052041763
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -460.110206511585716
|
||
@@ 2 2 -459.840063416874045
|
||
@@ 2 3 -459.803166567981521
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.1502 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4955 %
|
||
|
||
Double Excitation Contribution : 5.5045 %
|
||
|
||
||T1||/||T2|| : 4.1433
|
||
|
||
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 | 47 | | 0.951714 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | -0.149548 |
|
||
| 2 1 1 1 | 17 19 1 2 | 17 62 | 6117 | -0.057623 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9651
|
||
|
||
Printed all single excitations greater than 0.194418
|
||
|
||
Printed all double excitations greater than 0.046923
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.5012 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9639 %
|
||
|
||
Double Excitation Contribution : 5.0361 %
|
||
|
||
||T1||/||T2|| : 4.3424
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 48 | | 0.921678 |
|
||
| 1 2 | 3 1 | 49 | | 0.243914 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | -0.056520 |
|
||
| 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | -0.121065 |
|
||
| 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | -0.079111 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9660
|
||
|
||
Printed all single excitations greater than 0.194899
|
||
|
||
Printed all double excitations greater than 0.044882
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.5052 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2724 %
|
||
|
||
Double Excitation Contribution : 4.7276 %
|
||
|
||
||T1||/||T2|| : 4.4891
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 48 | | -0.208971 |
|
||
| 1 2 | 3 1 | 49 | | 0.942988 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | -0.073151 |
|
||
| 2 1 1 1 | 23 22 2 2 | 46 65 | 6446 | -0.056556 |
|
||
| 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | 0.070977 |
|
||
| 1 1 2 1 | 34 21 1 2 | 80 64 | 6380 | -0.084378 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9765
|
||
|
||
Printed all single excitations greater than 0.195215
|
||
|
||
Printed all double excitations greater than 0.043486
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 40100
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 47
|
||
Start vector guessed from diagonal
|
||
... selected element no. 48
|
||
Start vector guessed from diagonal
|
||
... selected element no. 49
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1354923931 3.6869355662
|
||
2 0.4084148498 11.1135333940
|
||
3 0.4513401988 12.2815915578
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -460.127231986411857
|
||
@@ 2 2 -459.854309529748150
|
||
@@ 2 3 -459.811384180753464
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.6869 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6785 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2233 % / 1.0983 %
|
||
|
||
||T1||/||T2|| : 8.6412
|
||
|
||
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 | 47 | | 0.967152 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.062218 |
|
||
| 2 1 1 1 | 17 19 1 2 | 17 62 | (-) 6117 | 0.027073 |
|
||
| 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | 0.025669 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9699
|
||
|
||
|
||
Printed all single excitations greater than 0.198674
|
||
|
||
|
||
Printed all double excitations greater than 0.022991
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1135 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5556 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4457 % / 0.9987 %
|
||
|
||
||T1||/||T2|| : 8.2604
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 48 | | 0.890218 |
|
||
| 1 2 | 3 1 | 49 | | 0.362119 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | 0.026291 |
|
||
| 1 1 2 1 | 2 20 1 2 | 48 63 | (+) 6248 | -0.044720 |
|
||
| 1 1 2 1 | 2 20 1 2 | 48 63 | (-) 6248 | 0.053897 |
|
||
| 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | 0.026408 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9643
|
||
|
||
|
||
Printed all single excitations greater than 0.198550
|
||
|
||
|
||
Printed all double excitations greater than 0.024036
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2816 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2613 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5688 % / 1.1699 %
|
||
|
||
||T1||/||T2|| : 7.5176
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 48 | | -0.316505 |
|
||
| 1 2 | 3 1 | 49 | | 0.917295 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 23 22 1 2 | 23 65 | (-) 6423 | 0.031588 |
|
||
| 2 1 1 1 | 23 22 2 2 | 46 65 | (-) 6446 | 0.027351 |
|
||
| 1 1 2 1 | 2 20 1 2 | 48 63 | (+) 6248 | 0.039987 |
|
||
| 1 1 2 1 | 2 20 1 2 | 48 63 | (-) 6248 | -0.041095 |
|
||
| 1 1 2 1 | 34 21 1 2 | 80 64 | (+) 6380 | -0.035247 |
|
||
| 1 1 2 1 | 34 21 1 2 | 80 64 | (-) 6380 | 0.042454 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9745
|
||
|
||
|
||
Printed all single excitations greater than 0.198254
|
||
|
||
|
||
Printed all double excitations greater than 0.026372
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 20100
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 58
|
||
Start vector guessed from diagonal
|
||
... selected element no. 59
|
||
Start vector guessed from diagonal
|
||
... selected element no. 60
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1525178679 4.1502223030
|
||
2 0.4226609626 11.5011898449
|
||
3 0.4595578115 12.5052041763
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -460.110206511585716
|
||
@@ 3 2 -459.840063416873988
|
||
@@ 3 3 -459.803166567981464
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.1502 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4955 %
|
||
|
||
Double Excitation Contribution : 5.5045 %
|
||
|
||
||T1||/||T2|| : 4.1433
|
||
|
||
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 | 58 | | 0.951714 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | -0.149548 |
|
||
| 1 1 3 1 | 12 33 1 2 | 69 76 | 7569 | -0.057623 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9651
|
||
|
||
Printed all single excitations greater than 0.194418
|
||
|
||
Printed all double excitations greater than 0.046923
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.5012 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9639 %
|
||
|
||
Double Excitation Contribution : 5.0361 %
|
||
|
||
||T1||/||T2|| : 4.3424
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 59 | | 0.921678 |
|
||
| 1 3 | 3 1 | 60 | | 0.243914 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | -0.056520 |
|
||
| 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | -0.121065 |
|
||
| 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | -0.079111 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9660
|
||
|
||
Printed all single excitations greater than 0.194899
|
||
|
||
Printed all double excitations greater than 0.044882
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.5052 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2724 %
|
||
|
||
Double Excitation Contribution : 4.7276 %
|
||
|
||
||T1||/||T2|| : 4.4891
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 59 | | -0.208971 |
|
||
| 1 3 | 3 1 | 60 | | 0.942988 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 9 36 2 2 | 32 79 | 7832 | -0.084378 |
|
||
| 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | 0.070977 |
|
||
| 1 1 3 1 | 18 36 1 2 | 75 79 | 7875 | -0.056556 |
|
||
| 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | -0.073151 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9765
|
||
|
||
Printed all single excitations greater than 0.195215
|
||
|
||
Printed all double excitations greater than 0.043486
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 40100
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 58
|
||
Start vector guessed from diagonal
|
||
... selected element no. 59
|
||
Start vector guessed from diagonal
|
||
... selected element no. 60
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1354923931 3.6869355662
|
||
2 0.4084148498 11.1135333940
|
||
3 0.4513401988 12.2815915578
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -460.127231986411857
|
||
@@ 3 2 -459.854309529748150
|
||
@@ 3 3 -459.811384180753464
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.6869 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6785 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2233 % / 1.0983 %
|
||
|
||
||T1||/||T2|| : 8.6412
|
||
|
||
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 | 58 | | 0.967152 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | 0.025669 |
|
||
| 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.062218 |
|
||
| 1 1 3 1 | 12 33 1 2 | 69 76 | (-) 7569 | 0.027073 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9699
|
||
|
||
|
||
Printed all single excitations greater than 0.198674
|
||
|
||
|
||
Printed all double excitations greater than 0.022991
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1135 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5556 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4457 % / 0.9987 %
|
||
|
||
||T1||/||T2|| : 8.2604
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 59 | | 0.890218 |
|
||
| 1 3 | 3 1 | 60 | | 0.362119 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | 0.026291 |
|
||
| 1 1 3 1 | 43 34 1 2 | 100 77 | (+) 7700 | -0.044720 |
|
||
| 1 1 3 1 | 43 34 1 2 | 100 77 | (-) 7700 | 0.053897 |
|
||
| 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | 0.026408 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9643
|
||
|
||
|
||
Printed all single excitations greater than 0.198550
|
||
|
||
|
||
Printed all double excitations greater than 0.024036
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2816 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2613 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5688 % / 1.1699 %
|
||
|
||
||T1||/||T2|| : 7.5176
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 59 | | -0.316505 |
|
||
| 1 3 | 3 1 | 60 | | 0.917295 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 9 36 2 2 | 32 79 | (+) 7832 | -0.035247 |
|
||
| 3 1 1 1 | 9 36 2 2 | 32 79 | (-) 7832 | 0.042454 |
|
||
| 1 1 3 1 | 43 34 1 2 | 100 77 | (+) 7700 | 0.039987 |
|
||
| 1 1 3 1 | 43 34 1 2 | 100 77 | (-) 7700 | -0.041095 |
|
||
| 1 1 3 1 | 18 36 1 2 | 75 79 | (-) 7875 | 0.027351 |
|
||
| 1 1 3 1 | 41 36 1 2 | 98 79 | (-) 7898 | 0.031588 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9745
|
||
|
||
|
||
Printed all single excitations greater than 0.198254
|
||
|
||
|
||
Printed all double excitations greater than 0.026372
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 19044
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 46
|
||
Start vector guessed from diagonal
|
||
... selected element no. 23
|
||
Start vector guessed from diagonal
|
||
... selected element no. 47
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4927346415 13.4079916443
|
||
2 0.4948180262 13.4646834248
|
||
3 0.5493141165 14.9475974754
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -459.769989737980495
|
||
@@ 4 2 -459.767906353317699
|
||
@@ 4 3 -459.713410263035485
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.4080 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9652 %
|
||
|
||
Double Excitation Contribution : 4.0348 %
|
||
|
||
||T1||/||T2|| : 4.8769
|
||
|
||
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 | 46 | | 0.671057 |
|
||
| 3 2 | 1 1 | 23 | | 0.671018 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.043522 |
|
||
| 3 1 2 1 | 2 1 1 2 | 24 44 | 12948 | -0.060056 |
|
||
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.050271 |
|
||
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.043523 |
|
||
| 2 2 3 2 | 23 2 1 1 | 68 88 | 15984 | -0.060061 |
|
||
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.050273 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9574
|
||
|
||
Printed all single excitations greater than 0.195924
|
||
|
||
Printed all double excitations greater than 0.040174
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.4647 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0865 %
|
||
|
||
Double Excitation Contribution : 3.9135 %
|
||
|
||
||T1||/||T2|| : 4.9550
|
||
|
||
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 | 46 | | -0.664337 |
|
||
| 3 2 | 1 1 | 23 | | 0.664362 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.041096 |
|
||
| 3 1 2 1 | 2 1 1 2 | 24 44 | 12948 | -0.060093 |
|
||
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.041096 |
|
||
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.041093 |
|
||
| 2 2 3 2 | 23 2 1 1 | 68 88 | 15984 | 0.060091 |
|
||
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.041093 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9469
|
||
|
||
Printed all single excitations greater than 0.196047
|
||
|
||
Printed all double excitations greater than 0.039565
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9476 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4413 %
|
||
|
||
Double Excitation Contribution : 3.5587 %
|
||
|
||
||T1||/||T2|| : 5.2058
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 2 1 | 47 | | 0.655376 |
|
||
| 3 2 | 2 1 | 24 | | -0.655563 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 9 3 2 2 | 20 46 | 13080 | 0.051486 |
|
||
| 2 2 3 2 | 19 4 1 1 | 64 90 | 16116 | -0.051465 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9298
|
||
|
||
Printed all single excitations greater than 0.196409
|
||
|
||
Printed all double excitations greater than 0.037729
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 38020
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 46
|
||
Start vector guessed from diagonal
|
||
... selected element no. 23
|
||
Start vector guessed from diagonal
|
||
... selected element no. 47
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4793340759 13.0433437033
|
||
2 0.4963875053 13.5073911240
|
||
3 0.5288288073 14.3901638567
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -459.783390303648787
|
||
@@ 4 2 -459.766336874204342
|
||
@@ 4 3 -459.733895572214067
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0433 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7894 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3621 % / 0.8485 %
|
||
|
||
||T1||/||T2|| : 9.0334
|
||
|
||
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 | 46 | | 0.669958 |
|
||
| 3 2 | 1 1 | 23 | | 0.669959 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 2 1 1 2 | 24 44 | (+) 12948 | -0.023931 |
|
||
| 3 1 2 1 | 2 1 1 2 | 24 44 | (-) 12948 | 0.029421 |
|
||
| 2 2 3 2 | 23 2 1 1 | 68 88 | (+) 15984 | -0.023931 |
|
||
| 2 2 3 2 | 23 2 1 1 | 68 88 | (-) 15984 | 0.029421 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9490
|
||
|
||
|
||
Printed all single excitations greater than 0.198786
|
||
|
||
|
||
Printed all double excitations greater than 0.022006
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.5074 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6316 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3874 % / 0.9810 %
|
||
|
||
||T1||/||T2|| : 8.4899
|
||
|
||
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 | 46 | | 0.675929 |
|
||
| 3 2 | 1 1 | 23 | | -0.675928 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 2 1 1 2 | 24 44 | (+) 12948 | 0.024810 |
|
||
| 3 1 2 1 | 2 1 1 2 | 24 44 | (-) 12948 | -0.030545 |
|
||
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.024365 |
|
||
| 2 2 3 2 | 23 2 1 1 | 68 88 | (+) 15984 | -0.024810 |
|
||
| 2 2 3 2 | 23 2 1 1 | 68 88 | (-) 15984 | 0.030545 |
|
||
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.024365 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9581
|
||
|
||
|
||
Printed all single excitations greater than 0.198627
|
||
|
||
|
||
Printed all double excitations greater than 0.023396
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3902 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9695 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3005 % / 0.7300 %
|
||
|
||
||T1||/||T2|| : 9.8001
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 2 1 | 47 | | 0.653307 |
|
||
| 3 2 | 2 1 | 24 | | 0.653338 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 9 3 2 2 | 20 46 | (+) 13080 | -0.023716 |
|
||
| 4 1 1 1 | 9 3 2 2 | 20 46 | (-) 13080 | 0.023717 |
|
||
| 2 2 3 2 | 19 4 1 1 | 64 90 | (+) 16116 | -0.023714 |
|
||
| 2 2 3 2 | 19 4 1 1 | 64 90 | (-) 16116 | 0.023716 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9252
|
||
|
||
|
||
Printed all single excitations greater than 0.198967
|
||
|
||
|
||
Printed all double excitations greater than 0.020303
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 132
|
||
Number of t2 amplitudes : 21224
|
||
Total number of amplitudes in ccsd : 21356
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -460.2627243795124059
|
||
Iter. 1: Coupled cluster CCSD energy : -460.2756900760657572
|
||
Iter. 2: Coupled cluster CCSD energy : -460.2828136449163594
|
||
Iter. 3: Coupled cluster CCSD energy : -460.2827373700009730
|
||
Iter. 4: Coupled cluster CCSD energy : -460.2827961559530650
|
||
Iter. 5: Coupled cluster CCSD energy : -460.2828092513631191
|
||
Iter. 6: Coupled cluster CCSD energy : -460.2828097157008074
|
||
Iter. 7: Coupled cluster CCSD energy : -460.2828104962898124
|
||
Iter. 8: Coupled cluster CCSD energy : -460.2828111536387041
|
||
Iter. 9: Coupled cluster CCSD energy : -460.2828109231868439
|
||
Iter. 10: Coupled cluster CCSD energy : -460.2828108503911722
|
||
Iter. 11: Coupled cluster CCSD energy : -460.2828108519835268
|
||
|
||
CCSD energy converged to within 0.10D-07 is -460.282810851984
|
||
Final 2-norm of the CC vector function: 1.10696240D-06
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -460.0290905370
|
||
|
||
Total RSTAR energy: -460.2627243795
|
||
|
||
Total CCSD energy: -460.2828108520
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 21356
|
||
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 0.3206452727 8.7252017108
|
||
2 0.4907310751 13.3534718285
|
||
3 0.5084481877 13.8355789858
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -459.962165579274540
|
||
@@ 1 2 -459.792079776878040
|
||
@@ 1 3 -459.774362664302430
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7252 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.3622 %
|
||
|
||
Double Excitation Contribution : 6.6378 %
|
||
|
||
||T1||/||T2|| : 3.7504
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 44 | | 0.925354 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 44 44 | 990 | -0.151094 |
|
||
| 1 1 1 1 | 2 1 2 2 | 45 44 | 1034 | -0.071769 |
|
||
| 1 1 1 1 | 6 1 2 2 | 49 44 | 1220 | -0.061504 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9424
|
||
|
||
Printed all single excitations greater than 0.193248
|
||
|
||
Printed all double excitations greater than 0.051528
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3535 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1969 %
|
||
|
||
Double Excitation Contribution : 4.8031 %
|
||
|
||
||T1||/||T2|| : 4.4520
|
||
|
||
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 | 87 | | 0.669817 |
|
||
| 3 3 | 1 1 | 110 | | -0.669817 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | -0.066171 |
|
||
| 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | 0.066171 |
|
||
| 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | -0.049987 |
|
||
| 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.049987 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9545
|
||
|
||
Printed all single excitations greater than 0.195138
|
||
|
||
Printed all double excitations greater than 0.043832
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8356 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.7933 %
|
||
|
||
Double Excitation Contribution : 11.2067 %
|
||
|
||
||T1||/||T2|| : 2.8148
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 45 | | 0.795959 |
|
||
| 1 1 | 3 2 | 46 | | 0.284289 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 44 44 | 990 | -0.178270 |
|
||
| 1 1 1 1 | 2 1 2 2 | 45 44 | 1034 | -0.140167 |
|
||
| 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | 0.102509 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8811
|
||
|
||
Printed all single excitations greater than 0.188460
|
||
|
||
Printed all double excitations greater than 0.066953
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 42580
|
||
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 0.1527253238 4.1558674635
|
||
2 0.4592559713 12.4969906858
|
||
3 0.4779966076 13.0069493399
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -460.130085528221855
|
||
@@ 1 2 -459.823554880683560
|
||
@@ 1 3 -459.804814244404270
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.1559 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3589 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1337 % / 0.5074 %
|
||
|
||
||T1||/||T2|| : 12.4489
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 44 | | 0.951600 |
|
||
| 1 1 | 2 2 | 45 | | 0.236029 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 1 | 44 1 | (-) 947 | 0.016093 |
|
||
| 1 1 1 1 | 2 1 2 1 | 45 1 | (-) 991 | 0.016206 |
|
||
| 1 1 1 1 | 6 1 2 1 | 49 1 | (-) 1177 | -0.016226 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9808
|
||
|
||
|
||
Printed all single excitations greater than 0.199358
|
||
|
||
|
||
Printed all double excitations greater than 0.016014
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4970 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7719 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3529 % / 0.8751 %
|
||
|
||
||T1||/||T2|| : 8.9682
|
||
|
||
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 | 87 | | 0.662081 |
|
||
| 3 3 | 1 1 | 110 | | 0.662081 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | 0.034211 |
|
||
| 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | 0.034211 |
|
||
| 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | -0.027894 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9380
|
||
|
||
|
||
Printed all single excitations greater than 0.198768
|
||
|
||
|
||
Printed all double excitations greater than 0.022164
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0069 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5944 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2663 % / 1.1393 %
|
||
|
||
||T1||/||T2|| : 8.3752
|
||
|
||
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 | 87 | | 0.670760 |
|
||
| 3 3 | 1 1 | 110 | | -0.670760 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | 0.034425 |
|
||
| 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | -0.034425 |
|
||
| 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | -0.035400 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9505
|
||
|
||
|
||
Printed all single excitations greater than 0.198589
|
||
|
||
|
||
Printed all double excitations greater than 0.023712
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 20100
|
||
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 0.1442672665 3.9257120164
|
||
2 0.4227449219 11.5034744917
|
||
3 0.4623737905 12.5818308617
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -460.138543585530840
|
||
@@ 2 2 -459.860065930119220
|
||
@@ 2 3 -459.820437061491077
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9257 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.8227 %
|
||
|
||
Double Excitation Contribution : 11.1773 %
|
||
|
||
||T1||/||T2|| : 2.8190
|
||
|
||
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 | 47 | | 0.919563 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | -0.247254 |
|
||
| 2 1 1 1 | 17 19 1 2 | 17 62 | 6117 | -0.084915 |
|
||
| 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | -0.068299 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9584
|
||
|
||
Printed all single excitations greater than 0.188492
|
||
|
||
Printed all double excitations greater than 0.066865
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.5035 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2736 %
|
||
|
||
Double Excitation Contribution : 6.7264 %
|
||
|
||
||T1||/||T2|| : 3.7238
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 48 | | 0.877826 |
|
||
| 1 2 | 3 1 | 49 | | 0.335383 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | -0.068557 |
|
||
| 2 1 1 1 | 17 19 1 2 | 17 62 | 6117 | -0.054105 |
|
||
| 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | -0.127918 |
|
||
| 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | -0.073989 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9553
|
||
|
||
Printed all single excitations greater than 0.193156
|
||
|
||
Printed all double excitations greater than 0.051871
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.5818 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3837 %
|
||
|
||
Double Excitation Contribution : 5.6163 %
|
||
|
||
||T1||/||T2|| : 4.0994
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 48 | | -0.283495 |
|
||
| 1 2 | 3 1 | 49 | | 0.910024 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | -0.071177 |
|
||
| 2 1 1 1 | 23 22 2 2 | 46 65 | 6446 | -0.050129 |
|
||
| 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | 0.085710 |
|
||
| 1 1 2 1 | 34 21 1 2 | 80 64 | 6380 | -0.082210 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9645
|
||
|
||
Printed all single excitations greater than 0.194303
|
||
|
||
Printed all double excitations greater than 0.047397
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 40100
|
||
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 0.1307571249 3.5580823645
|
||
2 0.4070038158 11.0751372057
|
||
3 0.4551350194 12.3848538806
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -460.152053727059865
|
||
@@ 2 2 -459.875807036216827
|
||
@@ 2 3 -459.827675832573675
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.5581 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4582 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1526 % / 2.3892 %
|
||
|
||
||T1||/||T2|| : 6.1921
|
||
|
||
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 | 47 | | 0.958618 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.110919 |
|
||
| 2 1 1 1 | 17 19 1 2 | 17 62 | (-) 6117 | 0.042805 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9660
|
||
|
||
|
||
Printed all single excitations greater than 0.197442
|
||
|
||
|
||
Printed all double excitations greater than 0.031886
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0751 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9839 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3509 % / 1.6652 %
|
||
|
||
||T1||/||T2|| : 6.9715
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 48 | | 0.852563 |
|
||
| 1 2 | 3 1 | 49 | | 0.429370 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.053965 |
|
||
| 1 1 2 1 | 2 20 1 2 | 48 63 | (+) 6248 | -0.035597 |
|
||
| 1 1 2 1 | 2 20 1 2 | 48 63 | (-) 6248 | 0.064543 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9589
|
||
|
||
|
||
Printed all single excitations greater than 0.197974
|
||
|
||
|
||
Printed all double excitations greater than 0.028398
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3849 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2526 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3773 % / 1.3701 %
|
||
|
||
||T1||/||T2|| : 7.4985
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 48 | | -0.366324 |
|
||
| 1 2 | 3 1 | 49 | | 0.885628 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 23 22 1 2 | 23 65 | (-) 6423 | 0.030905 |
|
||
| 1 1 2 1 | 2 20 1 2 | 48 63 | (+) 6248 | 0.032465 |
|
||
| 1 1 2 1 | 2 20 1 2 | 48 63 | (-) 6248 | -0.048828 |
|
||
| 1 1 2 1 | 34 21 1 2 | 80 64 | (-) 6380 | 0.041506 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9616
|
||
|
||
|
||
Printed all single excitations greater than 0.198245
|
||
|
||
|
||
Printed all double excitations greater than 0.026438
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 20100
|
||
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 0.1442672665 3.9257120164
|
||
2 0.4227449219 11.5034744917
|
||
3 0.4623737905 12.5818308617
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -460.138543585530954
|
||
@@ 3 2 -459.860065930119276
|
||
@@ 3 3 -459.820437061491134
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9257 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.8227 %
|
||
|
||
Double Excitation Contribution : 11.1773 %
|
||
|
||
||T1||/||T2|| : 2.8190
|
||
|
||
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 | 58 | | 0.919563 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | -0.247254 |
|
||
| 1 1 3 1 | 12 33 1 2 | 69 76 | 7569 | -0.084915 |
|
||
| 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | -0.068299 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9584
|
||
|
||
Printed all single excitations greater than 0.188492
|
||
|
||
Printed all double excitations greater than 0.066865
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.5035 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2736 %
|
||
|
||
Double Excitation Contribution : 6.7264 %
|
||
|
||
||T1||/||T2|| : 3.7238
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 59 | | 0.877826 |
|
||
| 1 3 | 3 1 | 60 | | 0.335383 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | -0.068557 |
|
||
| 1 1 3 1 | 12 33 1 2 | 69 76 | 7569 | -0.054105 |
|
||
| 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | -0.127918 |
|
||
| 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | -0.073989 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9553
|
||
|
||
Printed all single excitations greater than 0.193156
|
||
|
||
Printed all double excitations greater than 0.051871
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.5818 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3837 %
|
||
|
||
Double Excitation Contribution : 5.6163 %
|
||
|
||
||T1||/||T2|| : 4.0994
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 59 | | -0.283495 |
|
||
| 1 3 | 3 1 | 60 | | 0.910024 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 9 36 2 2 | 32 79 | 7832 | -0.082210 |
|
||
| 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | 0.085710 |
|
||
| 1 1 3 1 | 18 36 1 2 | 75 79 | 7875 | -0.050129 |
|
||
| 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | -0.071177 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9645
|
||
|
||
Printed all single excitations greater than 0.194303
|
||
|
||
Printed all double excitations greater than 0.047397
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 40100
|
||
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 0.1307571249 3.5580823645
|
||
2 0.4070038158 11.0751372057
|
||
3 0.4551350194 12.3848538806
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -460.152053727059922
|
||
@@ 3 2 -459.875807036216941
|
||
@@ 3 3 -459.827675832573732
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.5581 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4582 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1526 % / 2.3892 %
|
||
|
||
||T1||/||T2|| : 6.1921
|
||
|
||
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 | 58 | | 0.958618 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.110919 |
|
||
| 1 1 3 1 | 12 33 1 2 | 69 76 | (-) 7569 | 0.042805 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9660
|
||
|
||
|
||
Printed all single excitations greater than 0.197442
|
||
|
||
|
||
Printed all double excitations greater than 0.031886
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0751 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9839 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3509 % / 1.6652 %
|
||
|
||
||T1||/||T2|| : 6.9715
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 59 | | 0.852563 |
|
||
| 1 3 | 3 1 | 60 | | 0.429370 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.053965 |
|
||
| 1 1 3 1 | 43 34 1 2 | 100 77 | (+) 7700 | -0.035597 |
|
||
| 1 1 3 1 | 43 34 1 2 | 100 77 | (-) 7700 | 0.064543 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9589
|
||
|
||
|
||
Printed all single excitations greater than 0.197974
|
||
|
||
|
||
Printed all double excitations greater than 0.028398
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3849 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2526 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3773 % / 1.3701 %
|
||
|
||
||T1||/||T2|| : 7.4985
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 59 | | -0.366324 |
|
||
| 1 3 | 3 1 | 60 | | 0.885628 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 9 36 2 2 | 32 79 | (-) 7832 | 0.041506 |
|
||
| 1 1 3 1 | 43 34 1 2 | 100 77 | (+) 7700 | 0.032465 |
|
||
| 1 1 3 1 | 43 34 1 2 | 100 77 | (-) 7700 | -0.048828 |
|
||
| 1 1 3 1 | 41 36 1 2 | 98 79 | (-) 7898 | 0.030905 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9616
|
||
|
||
|
||
Printed all single excitations greater than 0.198245
|
||
|
||
|
||
Printed all double excitations greater than 0.026438
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 19044
|
||
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 0.4907310402 13.3534708786
|
||
2 0.4926290398 13.4051180746
|
||
3 0.5457246105 14.8499220479
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -459.792079811783424
|
||
@@ 4 2 -459.790181812196636
|
||
@@ 4 3 -459.737086241530392
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3535 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6513 %
|
||
|
||
Double Excitation Contribution : 5.3487 %
|
||
|
||
||T1||/||T2|| : 4.2067
|
||
|
||
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 | 46 | | 0.667894 |
|
||
| 3 2 | 1 1 | 23 | | 0.667895 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 2 1 1 2 | 24 44 | 12948 | -0.065980 |
|
||
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.055234 |
|
||
| 2 2 3 2 | 23 2 1 1 | 68 88 | 15984 | -0.065980 |
|
||
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.055234 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9524
|
||
|
||
Printed all single excitations greater than 0.194578
|
||
|
||
Printed all double excitations greater than 0.046255
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.4051 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8191 %
|
||
|
||
Double Excitation Contribution : 5.1809 %
|
||
|
||
||T1||/||T2|| : 4.2781
|
||
|
||
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 | 46 | | -0.661407 |
|
||
| 3 2 | 1 1 | 23 | | 0.661408 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 2 1 1 2 | 24 44 | 12948 | -0.066211 |
|
||
| 2 2 3 2 | 23 2 1 1 | 68 88 | 15984 | 0.066211 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9400
|
||
|
||
Printed all single excitations greater than 0.194750
|
||
|
||
Printed all double excitations greater than 0.045523
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.8499 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0632 %
|
||
|
||
Double Excitation Contribution : 4.9368 %
|
||
|
||
||T1||/||T2|| : 4.3882
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 2 1 | 47 | | 0.648630 |
|
||
| 3 2 | 2 1 | 24 | | -0.648684 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 9 3 2 2 | 20 46 | 13080 | 0.047066 |
|
||
| 2 2 3 2 | 19 4 1 1 | 64 90 | 16116 | -0.047062 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9198
|
||
|
||
Printed all single excitations greater than 0.195001
|
||
|
||
Printed all double excitations greater than 0.044438
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 38020
|
||
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 0.4779988304 13.0070098261
|
||
2 0.4940868464 13.4447870108
|
||
3 0.5260117972 14.3135091123
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -459.804812021578698
|
||
@@ 4 2 -459.788724005572988
|
||
@@ 4 3 -459.756799054794442
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0070 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5946 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2663 % / 1.1392 %
|
||
|
||
||T1||/||T2|| : 8.3757
|
||
|
||
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 | 46 | | 0.670772 |
|
||
| 3 2 | 1 1 | 23 | | 0.670771 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 2 1 1 2 | 24 44 | (-) 12948 | 0.034426 |
|
||
| 2 2 3 2 | 23 2 1 1 | 68 88 | (-) 15984 | 0.034426 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9499
|
||
|
||
|
||
Printed all single excitations greater than 0.198590
|
||
|
||
|
||
Printed all double excitations greater than 0.023710
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.4448 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4055 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2729 % / 1.3216 %
|
||
|
||
||T1||/||T2|| : 7.8559
|
||
|
||
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 | 46 | | 0.677965 |
|
||
| 3 2 | 1 1 | 23 | | -0.677965 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 2 1 1 2 | 24 44 | (-) 12948 | -0.034436 |
|
||
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.026726 |
|
||
| 2 2 3 2 | 23 2 1 1 | 68 88 | (-) 15984 | 0.034436 |
|
||
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.026726 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9608
|
||
|
||
|
||
Printed all single excitations greater than 0.198399
|
||
|
||
|
||
Printed all double excitations greater than 0.025255
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3135 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6572 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2088 % / 1.1339 %
|
||
|
||
||T1||/||T2|| : 8.5717
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 2 1 | 47 | | 0.650966 |
|
||
| 3 2 | 2 1 | 24 | | 0.650966 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 2 2 1 | 25 2 | (-) 125 | -0.005141 |
|
||
| 3 2 1 1 | 3 2 2 1 | 26 2 | (-) 126 | -0.005983 |
|
||
| 3 2 1 1 | 5 2 2 1 | 28 2 | (-) 128 | -0.004924 |
|
||
| 3 2 1 1 | 2 2 1 2 | 2 25 | (-) 2402 | 0.005141 |
|
||
| 3 2 1 1 | 2 3 1 2 | 2 26 | (-) 2502 | 0.005983 |
|
||
| 3 2 1 1 | 2 5 1 2 | 2 28 | (-) 2702 | 0.004924 |
|
||
| 4 2 2 1 | 1 1 1 1 | 47 1 | (-) 47 | -0.004806 |
|
||
| 4 2 2 1 | 1 2 1 1 | 47 2 | (-) 147 | 0.005574 |
|
||
| 4 2 2 1 | 5 2 1 1 | 51 2 | (-) 151 | 0.009966 |
|
||
| 4 2 2 1 | 1 1 1 2 | 47 24 | (-) 2347 | -0.007524 |
|
||
| 4 2 2 1 | 1 2 1 2 | 47 25 | (-) 2447 | 0.019140 |
|
||
| 4 2 2 1 | 4 2 1 2 | 50 25 | (-) 2450 | 0.004822 |
|
||
| 4 2 2 1 | 1 3 1 2 | 47 26 | (-) 2547 | 0.015948 |
|
||
| 1 2 3 1 | 1 2 1 1 | 58 2 | (-) 158 | 0.006800 |
|
||
| 1 2 3 1 | 33 2 1 1 | 90 2 | (+) 190 | 0.006087 |
|
||
| 1 2 3 1 | 33 2 1 1 | 90 2 | (-) 190 | -0.016680 |
|
||
| 1 2 3 1 | 34 2 1 1 | 91 2 | (-) 191 | 0.008166 |
|
||
| 1 2 3 1 | 33 3 1 1 | 90 3 | (-) 290 | -0.005861 |
|
||
| 1 2 3 1 | 35 2 1 2 | 92 25 | (-) 2492 | 0.007531 |
|
||
| 3 1 1 2 | 2 1 1 1 | 2 47 | (+) 4602 | 0.006087 |
|
||
| 3 1 1 2 | 2 1 1 1 | 2 47 | (-) 4602 | 0.016680 |
|
||
| 3 1 1 2 | 3 1 1 1 | 3 47 | (-) 4603 | 0.005861 |
|
||
| 3 1 1 2 | 2 2 1 1 | 2 48 | (-) 4702 | -0.008166 |
|
||
| 3 1 1 2 | 2 3 2 1 | 25 49 | (-) 4825 | -0.007531 |
|
||
| 3 1 1 2 | 1 12 1 1 | 1 58 | (-) 5701 | 0.004806 |
|
||
| 3 1 1 2 | 2 12 1 1 | 2 58 | (-) 5702 | -0.005574 |
|
||
| 3 1 1 2 | 1 12 2 1 | 24 58 | (-) 5724 | 0.007524 |
|
||
| 3 1 1 2 | 2 12 2 1 | 25 58 | (-) 5725 | -0.019141 |
|
||
| 3 1 1 2 | 3 12 2 1 | 26 58 | (-) 5726 | -0.015948 |
|
||
| 3 1 1 2 | 2 15 2 1 | 25 61 | (-) 6025 | -0.004822 |
|
||
| 3 1 1 2 | 2 16 1 1 | 2 62 | (-) 6102 | 0.009966 |
|
||
| 3 1 1 2 | 2 23 1 1 | 2 69 | (-) 6802 | 0.006800 |
|
||
| 4 1 2 2 | 1 1 1 1 | 47 47 | (-) 4647 | 0.004776 |
|
||
| 4 1 2 2 | 5 12 1 1 | 51 58 | (-) 5751 | 0.020193 |
|
||
| 4 1 2 2 | 5 14 1 1 | 51 60 | (-) 5951 | -0.005937 |
|
||
| 4 1 2 2 | 5 15 1 1 | 51 61 | (-) 6051 | 0.005561 |
|
||
| 4 1 2 2 | 1 16 1 1 | 47 62 | (-) 6147 | 0.020193 |
|
||
| 4 1 2 2 | 3 16 1 1 | 49 62 | (+) 6149 | -0.006377 |
|
||
| 4 1 2 2 | 3 16 1 1 | 49 62 | (-) 6149 | -0.005937 |
|
||
| 4 1 2 2 | 4 16 1 1 | 50 62 | (-) 6150 | 0.005561 |
|
||
| 4 1 2 2 | 11 16 1 1 | 57 62 | (-) 6157 | -0.005488 |
|
||
| 4 1 2 2 | 5 22 1 1 | 51 68 | (-) 6751 | -0.005488 |
|
||
| 4 1 2 2 | 1 23 1 1 | 47 69 | (-) 6847 | 0.006614 |
|
||
| 1 1 3 2 | 2 1 1 1 | 59 47 | (-) 4659 | -0.005126 |
|
||
| 1 1 3 2 | 1 12 1 1 | 58 58 | (-) 5758 | 0.006614 |
|
||
| 1 1 3 2 | 33 12 1 1 | 90 58 | (-) 5790 | -0.004776 |
|
||
| 1 1 3 2 | 33 24 1 1 | 90 70 | (-) 6990 | -0.005126 |
|
||
| 4 1 1 1 | 11 2 2 2 | 22 45 | (-) 13014 | -0.005914 |
|
||
| 4 1 1 1 | 9 3 2 2 | 20 46 | (+) 13080 | -0.017901 |
|
||
| 4 1 1 1 | 9 3 2 2 | 20 46 | (-) 13080 | 0.023005 |
|
||
| 4 1 1 1 | 10 3 2 2 | 21 46 | (+) 13081 | -0.005366 |
|
||
| 4 1 1 1 | 10 3 2 2 | 21 46 | (-) 13081 | 0.008697 |
|
||
| 4 1 1 1 | 7 4 2 2 | 18 47 | (-) 13146 | 0.011442 |
|
||
| 4 1 1 1 | 10 4 2 2 | 21 47 | (-) 13149 | -0.006854 |
|
||
| 4 1 1 1 | 5 5 2 2 | 16 48 | (+) 13212 | 0.004746 |
|
||
| 4 1 1 1 | 5 5 2 2 | 16 48 | (-) 13212 | -0.014322 |
|
||
| 3 1 2 1 | 4 1 1 2 | 26 44 | (-) 12950 | -0.005499 |
|
||
| 3 1 2 1 | 1 2 1 2 | 23 45 | (+) 13015 | 0.005767 |
|
||
| 3 1 2 1 | 23 2 1 2 | 45 45 | (-) 13037 | 0.007417 |
|
||
| 3 1 2 1 | 1 3 1 2 | 23 46 | (+) 13083 | -0.006113 |
|
||
| 3 1 2 1 | 1 3 1 2 | 23 46 | (-) 13083 | 0.008906 |
|
||
| 3 1 2 1 | 4 3 1 2 | 26 46 | (-) 13086 | 0.006253 |
|
||
| 3 1 2 1 | 10 3 1 2 | 32 46 | (-) 13092 | 0.005023 |
|
||
| 3 1 2 1 | 1 4 1 2 | 23 47 | (-) 13151 | 0.007746 |
|
||
| 3 1 2 1 | 23 4 1 2 | 45 47 | (-) 13173 | 0.004831 |
|
||
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.006990 |
|
||
| 2 1 3 1 | 2 2 1 2 | 47 45 | (-) 13039 | -0.006370 |
|
||
| 2 1 3 1 | 4 2 1 2 | 49 45 | (+) 13041 | 0.006341 |
|
||
| 2 1 3 1 | 4 2 1 2 | 49 45 | (-) 13041 | 0.010967 |
|
||
| 2 1 3 1 | 5 2 1 2 | 50 45 | (-) 13042 | -0.005853 |
|
||
| 2 1 3 1 | 11 2 1 2 | 56 45 | (-) 13048 | 0.005726 |
|
||
| 2 1 3 1 | 18 3 1 2 | 63 46 | (-) 13123 | 0.017710 |
|
||
| 2 1 3 1 | 21 3 1 2 | 66 46 | (-) 13126 | -0.008355 |
|
||
| 2 1 3 1 | 23 3 1 2 | 68 46 | (-) 13128 | -0.005562 |
|
||
| 2 1 3 1 | 23 12 1 2 | 68 55 | (-) 13740 | -0.005702 |
|
||
| 4 2 1 2 | 2 3 1 1 | 2 89 | (-) 15986 | -0.005499 |
|
||
| 4 2 1 2 | 10 4 2 1 | 21 90 | (-) 16073 | 0.007418 |
|
||
| 4 2 1 2 | 2 5 1 1 | 2 91 | (-) 16122 | 0.006253 |
|
||
| 4 2 1 2 | 8 5 1 1 | 8 91 | (-) 16128 | -0.005023 |
|
||
| 4 2 1 2 | 10 6 2 1 | 21 92 | (-) 16209 | -0.004831 |
|
||
| 3 2 2 2 | 21 3 1 1 | 43 89 | (-) 16027 | -0.005914 |
|
||
| 3 2 2 2 | 1 4 1 1 | 23 90 | (-) 16075 | -0.006370 |
|
||
| 3 2 2 2 | 3 4 1 1 | 25 90 | (+) 16077 | -0.006341 |
|
||
| 3 2 2 2 | 3 4 1 1 | 25 90 | (-) 16077 | -0.010967 |
|
||
| 3 2 2 2 | 4 4 1 1 | 26 90 | (-) 16078 | -0.005853 |
|
||
| 3 2 2 2 | 10 4 1 1 | 32 90 | (-) 16084 | -0.005726 |
|
||
| 3 2 2 2 | 17 5 1 1 | 39 91 | (+) 16159 | -0.005767 |
|
||
| 3 2 2 2 | 17 5 1 1 | 39 91 | (-) 16159 | 0.011442 |
|
||
| 3 2 2 2 | 20 5 1 1 | 42 91 | (-) 16162 | -0.006854 |
|
||
| 3 2 2 2 | 22 5 1 1 | 44 91 | (-) 16164 | 0.007746 |
|
||
| 3 2 2 2 | 22 14 1 1 | 44 100 | (-) 16776 | -0.005702 |
|
||
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.006990 |
|
||
| 2 2 3 2 | 19 4 1 1 | 64 90 | (+) 16116 | -0.017901 |
|
||
| 2 2 3 2 | 19 4 1 1 | 64 90 | (-) 16116 | 0.023005 |
|
||
| 2 2 3 2 | 20 4 1 1 | 65 90 | (+) 16117 | -0.005366 |
|
||
| 2 2 3 2 | 20 4 1 1 | 65 90 | (-) 16117 | 0.008697 |
|
||
| 2 2 3 2 | 22 4 1 1 | 67 90 | (+) 16119 | -0.006113 |
|
||
| 2 2 3 2 | 22 4 1 1 | 67 90 | (-) 16119 | 0.008906 |
|
||
| 2 2 3 2 | 17 5 1 1 | 62 91 | (-) 16182 | 0.017710 |
|
||
| 2 2 3 2 | 20 5 1 1 | 65 91 | (-) 16185 | -0.008355 |
|
||
| 2 2 3 2 | 22 5 1 1 | 67 91 | (-) 16187 | -0.005562 |
|
||
| 2 2 3 2 | 15 6 1 1 | 60 92 | (+) 16248 | 0.004746 |
|
||
| 2 2 3 2 | 15 6 1 1 | 60 92 | (-) 16248 | -0.014322 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9256
|
||
|
||
|
||
Printed all single excitations greater than 0.198653
|
||
|
||
|
||
Printed all double excitations greater than 0.004635
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 132
|
||
Number of t2 amplitudes : 21224
|
||
Total number of amplitudes in ccsd : 21356
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -460.2828108519835268
|
||
Iter. 1: Coupled cluster CC3 energy : -460.2938504660675108
|
||
Iter. 2: Coupled cluster CC3 energy : -460.2943494074163482
|
||
Iter. 3: Coupled cluster CC3 energy : -460.2947264638893330
|
||
Iter. 4: Coupled cluster CC3 energy : -460.2947638163416855
|
||
Iter. 5: Coupled cluster CC3 energy : -460.2947581733576499
|
||
Iter. 6: Coupled cluster CC3 energy : -460.2947590710227246
|
||
Iter. 7: Coupled cluster CC3 energy : -460.2947594746752884
|
||
Iter. 8: Coupled cluster CC3 energy : -460.2947591789046555
|
||
Iter. 9: Coupled cluster CC3 energy : -460.2947591182161204
|
||
Iter. 10: Coupled cluster CC3 energy : -460.2947590909279825
|
||
Iter. 11: Coupled cluster CC3 energy : -460.2947590859245111
|
||
|
||
CC3 energy converged to within 0.10D-07 is -460.294759085925
|
||
Final 2-norm of the CC vector function: 3.65372890D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -460.0290905370
|
||
|
||
Total RSTAR energy: -460.2828108520
|
||
|
||
Total CC3 energy: -460.2947590859
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 21356
|
||
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= 0.508448
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3141861695 8.5494405721
|
||
2 0.4874919240 13.2653300424
|
||
3 0.4884162083 13.2904810993
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -459.980572916411347
|
||
@@ 1 2 -459.807267161956020
|
||
@@ 1 3 -459.806342877591021
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5494 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.7734 %
|
||
|
||
Double Excitation Contribution : 8.2266 %
|
||
|
||
||T1||/||T2|| : 3.3400
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 44 | | 0.921259 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 44 44 | 990 | -0.179936 |
|
||
| 1 1 1 1 | 2 1 2 2 | 45 44 | 1034 | -0.085068 |
|
||
| 1 1 1 1 | 6 1 2 2 | 49 44 | 1220 | -0.060018 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9444
|
||
|
||
Printed all single excitations greater than 0.191597
|
||
|
||
Printed all double excitations greater than 0.057364
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2653 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 48.9586 %
|
||
|
||
Double Excitation Contribution : 51.0414 %
|
||
|
||
||T1||/||T2|| : 0.9794
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | -0.365420 |
|
||
| 1 1 | 1 2 | 44 | | -0.206667 |
|
||
| 1 1 | 2 2 | 45 | | 0.478527 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 44 44 | 990 | -0.417552 |
|
||
| 1 1 1 1 | 2 1 2 2 | 45 44 | 1034 | -0.224840 |
|
||
| 1 1 2 2 | 1 1 1 1 | 47 47 | 9906 | 0.264057 |
|
||
| 1 1 3 3 | 1 1 1 1 | 58 58 | 15539 | 0.264057 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8773
|
||
|
||
Printed all single excitations greater than 0.139941
|
||
|
||
Printed all double excitations greater than 0.142887
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2905 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0933 %
|
||
|
||
Double Excitation Contribution : 6.9067 %
|
||
|
||
||T1||/||T2|| : 3.6713
|
||
|
||
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 | 87 | | 0.662626 |
|
||
| 3 3 | 1 1 | 110 | | -0.662626 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | -0.084894 |
|
||
| 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | 0.084894 |
|
||
| 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | -0.057065 |
|
||
| 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.057065 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9482
|
||
|
||
Printed all single excitations greater than 0.192970
|
||
|
||
Printed all double excitations greater than 0.052561
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.488416
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.314284 8.552090
|
||
2 0.487964 13.278184
|
||
3 0.488449 13.291372
|
||
|
||
Converged root to diff. -0.000033 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -459.806310142856148
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5521 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.7853 %
|
||
|
||
Double Excitation Contribution : 8.2147 %
|
||
|
||
||T1||/||T2|| : 3.3427
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 44 | | 0.921290 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 44 44 | 990 | -0.179751 |
|
||
| 1 1 1 1 | 2 1 2 2 | 45 44 | 1034 | -0.084983 |
|
||
| 1 1 1 1 | 6 1 2 2 | 49 44 | 1220 | -0.060042 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9444
|
||
|
||
Printed all single excitations greater than 0.191609
|
||
|
||
Printed all double excitations greater than 0.057322
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2782 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 49.4633 %
|
||
|
||
Double Excitation Contribution : 50.5367 %
|
||
|
||
||T1||/||T2|| : 0.9893
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | -0.364312 |
|
||
| 1 1 | 1 2 | 44 | | -0.206521 |
|
||
| 1 1 | 2 2 | 45 | | 0.483937 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 44 44 | 990 | -0.416377 |
|
||
| 1 1 1 1 | 2 1 2 2 | 45 44 | 1034 | -0.225190 |
|
||
| 1 1 2 2 | 1 1 1 1 | 47 47 | 9906 | 0.261054 |
|
||
| 1 1 3 3 | 1 1 1 1 | 58 58 | 15539 | 0.261054 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8775
|
||
|
||
Printed all single excitations greater than 0.140660
|
||
|
||
Printed all double excitations greater than 0.142178
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2914 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.1947 %
|
||
|
||
Double Excitation Contribution : 6.8053 %
|
||
|
||
||T1||/||T2|| : 3.7006
|
||
|
||
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 | 87 | | 0.662889 |
|
||
| 3 3 | 1 1 | 110 | | -0.662889 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | -0.084776 |
|
||
| 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | 0.084776 |
|
||
| 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | -0.056961 |
|
||
| 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.056961 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9485
|
||
|
||
Printed all single excitations greater than 0.193075
|
||
|
||
Printed all double excitations greater than 0.052174
|
||
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= 0.487964
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.314285 8.552140
|
||
2 0.487972 13.278400
|
||
|
||
Converged root to diff. -0.000008 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -459.806786849876346
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5521 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.7854 %
|
||
|
||
Double Excitation Contribution : 8.2146 %
|
||
|
||
||T1||/||T2|| : 3.3427
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 44 | | 0.921291 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 44 44 | 990 | -0.179749 |
|
||
| 1 1 1 1 | 2 1 2 2 | 45 44 | 1034 | -0.084982 |
|
||
| 1 1 1 1 | 6 1 2 2 | 49 44 | 1220 | -0.060043 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9444
|
||
|
||
Printed all single excitations greater than 0.191609
|
||
|
||
Printed all double excitations greater than 0.057322
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2784 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 49.4642 %
|
||
|
||
Double Excitation Contribution : 50.5358 %
|
||
|
||
||T1||/||T2|| : 0.9893
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | -0.364323 |
|
||
| 1 1 | 1 2 | 44 | | -0.206518 |
|
||
| 1 1 | 2 2 | 45 | | 0.483933 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 44 44 | 990 | -0.416390 |
|
||
| 1 1 1 1 | 2 1 2 2 | 45 44 | 1034 | -0.225190 |
|
||
| 1 1 2 2 | 1 1 1 1 | 47 47 | 9906 | 0.261040 |
|
||
| 1 1 3 3 | 1 1 1 1 | 58 58 | 15539 | 0.261040 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8775
|
||
|
||
Printed all single excitations greater than 0.140662
|
||
|
||
Printed all double excitations greater than 0.142177
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.314285
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.315074 8.573589
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.315074
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.315071 8.573514
|
||
|
||
Converged root to diff. 0.000003 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -459.979688227237148
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5735 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.8970 %
|
||
|
||
Double Excitation Contribution : 8.1030 %
|
||
|
||
||T1||/||T2|| : 3.3676
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 44 | | 0.921508 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 44 44 | 990 | -0.177827 |
|
||
| 1 1 1 1 | 2 1 2 2 | 45 44 | 1034 | -0.084124 |
|
||
| 1 1 1 1 | 6 1 2 2 | 49 44 | 1220 | -0.060281 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9442
|
||
|
||
Printed all single excitations greater than 0.191726
|
||
|
||
Printed all double excitations greater than 0.056932
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 42580
|
||
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= 0.477997
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1548851122 4.2146382978
|
||
2 0.4583488353 12.4723062599
|
||
3 0.4764596701 12.9651271434
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -460.139873973675549
|
||
@@ 1 2 -459.836410250610243
|
||
@@ 1 3 -459.818299415831746
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.2146 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2617 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1567 % / 0.5816 %
|
||
|
||
||T1||/||T2|| : 11.5948
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 44 | | 0.951661 |
|
||
| 1 1 | 2 2 | 45 | | 0.234984 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 1 | 44 1 | (-) 947 | 0.018241 |
|
||
| 1 1 1 1 | 2 1 2 1 | 45 1 | (-) 991 | 0.017888 |
|
||
| 1 1 1 1 | 6 1 2 1 | 49 1 | (-) 1177 | -0.017578 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9807
|
||
|
||
|
||
Printed all single excitations greater than 0.199260
|
||
|
||
|
||
Printed all double excitations greater than 0.017185
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4723 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3421 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4926 % / 1.1654 %
|
||
|
||
||T1||/||T2|| : 7.7017
|
||
|
||
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 | 87 | | 0.660065 |
|
||
| 3 3 | 1 1 | 110 | | 0.660065 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | 0.043224 |
|
||
| 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | 0.043224 |
|
||
| 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | -0.033048 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9361
|
||
|
||
|
||
Printed all single excitations greater than 0.198335
|
||
|
||
|
||
Printed all double excitations greater than 0.025752
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9651 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0908 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3732 % / 1.5359 %
|
||
|
||
||T1||/||T2|| : 7.1679
|
||
|
||
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 | 87 | | 0.668700 |
|
||
| 3 3 | 1 1 | 110 | | -0.668700 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | 0.044281 |
|
||
| 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | -0.044281 |
|
||
| 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | -0.041895 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9487
|
||
|
||
|
||
Printed all single excitations greater than 0.198082
|
||
|
||
|
||
Printed all double excitations greater than 0.027635
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.476460
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.154885 4.214637
|
||
2 0.458345 12.472206
|
||
3 0.476456 12.965019
|
||
|
||
Converged root to diff. 0.000004 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -459.818303394804673
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.2146 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2617 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1567 % / 0.5816 %
|
||
|
||
||T1||/||T2|| : 11.5948
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 44 | | 0.951661 |
|
||
| 1 1 | 2 2 | 45 | | 0.234984 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 1 | 44 1 | (-) 947 | 0.018241 |
|
||
| 1 1 1 1 | 2 1 2 1 | 45 1 | (-) 991 | 0.017888 |
|
||
| 1 1 1 1 | 6 1 2 1 | 49 1 | (-) 1177 | -0.017578 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9807
|
||
|
||
|
||
Printed all single excitations greater than 0.199260
|
||
|
||
|
||
Printed all double excitations greater than 0.017185
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4722 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3421 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4926 % / 1.1654 %
|
||
|
||
||T1||/||T2|| : 7.7017
|
||
|
||
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 | 87 | | 0.660065 |
|
||
| 3 3 | 1 1 | 110 | | 0.660065 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | 0.043224 |
|
||
| 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | 0.043224 |
|
||
| 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | -0.033048 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9361
|
||
|
||
|
||
Printed all single excitations greater than 0.198335
|
||
|
||
|
||
Printed all double excitations greater than 0.025752
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9650 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0908 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3732 % / 1.5359 %
|
||
|
||
||T1||/||T2|| : 7.1679
|
||
|
||
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 | 87 | | 0.668700 |
|
||
| 3 3 | 1 1 | 110 | | -0.668700 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | 0.044281 |
|
||
| 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | -0.044281 |
|
||
| 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | -0.041895 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9487
|
||
|
||
|
||
Printed all single excitations greater than 0.198082
|
||
|
||
|
||
Printed all double excitations greater than 0.027635
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.458345
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.154885 4.214624
|
||
2 0.458350 12.472329
|
||
|
||
Converged root to diff. -0.000004 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -459.836409426559612
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.2146 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2617 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1567 % / 0.5816 %
|
||
|
||
||T1||/||T2|| : 11.5947
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 44 | | 0.951660 |
|
||
| 1 1 | 2 2 | 45 | | 0.234984 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 1 | 44 1 | (-) 947 | 0.018241 |
|
||
| 1 1 1 1 | 2 1 2 1 | 45 1 | (-) 991 | 0.017888 |
|
||
| 1 1 1 1 | 6 1 2 1 | 49 1 | (-) 1177 | -0.017578 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9807
|
||
|
||
|
||
Printed all single excitations greater than 0.199260
|
||
|
||
|
||
Printed all double excitations greater than 0.017185
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4723 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3460 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4910 % / 1.1630 %
|
||
|
||
||T1||/||T2|| : 7.7110
|
||
|
||
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 | 87 | | 0.660069 |
|
||
| 3 3 | 1 1 | 110 | | 0.660069 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | 0.043152 |
|
||
| 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | 0.043152 |
|
||
| 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | -0.032996 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9361
|
||
|
||
|
||
Printed all single excitations greater than 0.198339
|
||
|
||
|
||
Printed all double excitations greater than 0.025722
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.154885
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.155102 4.220534
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.155102
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.155102 4.220534
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -460.139657313777548
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.2205 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2731 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1537 % / 0.5732 %
|
||
|
||
||T1||/||T2|| : 11.6863
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 44 | | 0.951663 |
|
||
| 1 1 | 2 2 | 45 | | 0.235117 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 1 | 44 1 | (-) 947 | 0.017933 |
|
||
| 1 1 1 1 | 2 1 2 1 | 45 1 | (-) 991 | 0.017689 |
|
||
| 1 1 1 1 | 6 1 2 1 | 49 1 | (-) 1177 | -0.017460 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9808
|
||
|
||
|
||
Printed all single excitations greater than 0.199272
|
||
|
||
|
||
Printed all double excitations greater than 0.017052
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 20100
|
||
Converging for 3 roots.
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.462374
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1352694096 3.6808678772
|
||
2 0.4187383977 11.3944514221
|
||
3 0.4588492852 12.4859241936
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -460.159489676297937
|
||
@@ 2 2 -459.876020688266749
|
||
@@ 2 3 -459.835909800742115
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.6809 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 85.2034 %
|
||
|
||
Double Excitation Contribution : 14.7966 %
|
||
|
||
||T1||/||T2|| : 2.3996
|
||
|
||
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 | 47 | | 0.899328 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | -0.297152 |
|
||
| 2 1 1 1 | 17 19 1 2 | 17 62 | 6117 | -0.095992 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9520
|
||
|
||
Printed all single excitations greater than 0.184611
|
||
|
||
Printed all double excitations greater than 0.076933
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3945 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.3269 %
|
||
|
||
Double Excitation Contribution : 9.6731 %
|
||
|
||
||T1||/||T2|| : 3.0558
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 48 | | 0.869660 |
|
||
| 1 2 | 3 1 | 49 | | 0.301335 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | -0.100576 |
|
||
| 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | -0.171456 |
|
||
| 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | -0.088092 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9457
|
||
|
||
Printed all single excitations greater than 0.190081
|
||
|
||
Printed all double excitations greater than 0.062203
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4859 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.3492 %
|
||
|
||
Double Excitation Contribution : 7.6508 %
|
||
|
||
||T1||/||T2|| : 3.4743
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 48 | | -0.246260 |
|
||
| 1 2 | 3 1 | 49 | | 0.913302 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | -0.084277 |
|
||
| 2 1 1 1 | 23 22 2 2 | 46 65 | 6446 | -0.062084 |
|
||
| 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | 0.109420 |
|
||
| 1 1 2 1 | 34 21 1 2 | 80 64 | 6380 | -0.109340 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9642
|
||
|
||
Printed all single excitations greater than 0.192197
|
||
|
||
Printed all double excitations greater than 0.055320
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.458849
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.135287 3.681348
|
||
2 0.418739 11.394462
|
||
3 0.458854 12.486049
|
||
|
||
Converged root to diff. -0.000005 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -459.835905206462371
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.6813 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 85.2039 %
|
||
|
||
Double Excitation Contribution : 14.7961 %
|
||
|
||
||T1||/||T2|| : 2.3997
|
||
|
||
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 | 47 | | 0.899337 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | -0.297144 |
|
||
| 2 1 1 1 | 17 19 1 2 | 17 62 | 6117 | -0.095989 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9520
|
||
|
||
Printed all single excitations greater than 0.184612
|
||
|
||
Printed all double excitations greater than 0.076931
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3945 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.3281 %
|
||
|
||
Double Excitation Contribution : 9.6719 %
|
||
|
||
||T1||/||T2|| : 3.0560
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 48 | | 0.869656 |
|
||
| 1 2 | 3 1 | 49 | | 0.301394 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | -0.100603 |
|
||
| 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | -0.171418 |
|
||
| 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | -0.088081 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9457
|
||
|
||
Printed all single excitations greater than 0.190082
|
||
|
||
Printed all double excitations greater than 0.062199
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4860 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.3537 %
|
||
|
||
Double Excitation Contribution : 7.6463 %
|
||
|
||
||T1||/||T2|| : 3.4754
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 48 | | -0.246289 |
|
||
| 1 2 | 3 1 | 49 | | 0.913320 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | -0.084248 |
|
||
| 2 1 1 1 | 23 22 2 2 | 46 65 | 6446 | -0.062059 |
|
||
| 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | 0.109368 |
|
||
| 1 1 2 1 | 34 21 1 2 | 80 64 | 6380 | -0.109292 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9642
|
||
|
||
Printed all single excitations greater than 0.192202
|
||
|
||
Printed all double excitations greater than 0.055304
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.418739
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.135498 3.687098
|
||
2 0.418805 11.396251
|
||
|
||
Converged root to diff. -0.000066 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -459.875954543105365
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.6871 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 85.2880 %
|
||
|
||
Double Excitation Contribution : 14.7120 %
|
||
|
||
||T1||/||T2|| : 2.4077
|
||
|
||
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 | 47 | | 0.899819 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | -0.296026 |
|
||
| 2 1 1 1 | 17 19 1 2 | 17 62 | 6117 | -0.095792 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9521
|
||
|
||
Printed all single excitations greater than 0.184703
|
||
|
||
Printed all double excitations greater than 0.076712
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3963 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.4078 %
|
||
|
||
Double Excitation Contribution : 9.5922 %
|
||
|
||
||T1||/||T2|| : 3.0700
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 48 | | 0.870060 |
|
||
| 1 2 | 3 1 | 49 | | 0.301795 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | -0.099861 |
|
||
| 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | -0.170256 |
|
||
| 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | -0.087691 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9459
|
||
|
||
Printed all single excitations greater than 0.190166
|
||
|
||
Printed all double excitations greater than 0.061943
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.135498
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.136837 3.723517
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.136837
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.136831 3.723374
|
||
|
||
Converged root to diff. 0.000005 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -460.157927593651607
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7234 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 85.7481 %
|
||
|
||
Double Excitation Contribution : 14.2519 %
|
||
|
||
||T1||/||T2|| : 2.4529
|
||
|
||
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 | 47 | | 0.902462 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | -0.289870 |
|
||
| 2 1 1 1 | 17 19 1 2 | 17 62 | 6117 | -0.094688 |
|
||
| 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | -0.075894 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9556
|
||
|
||
Printed all single excitations greater than 0.185201
|
||
|
||
Printed all double excitations greater than 0.075503
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 40100
|
||
Converging for 3 roots.
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.455135
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1242979466 3.3823191819
|
||
2 0.4029285701 10.9642441312
|
||
3 0.4519636244 12.2985558332
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -460.170461139307974
|
||
@@ 2 2 -459.891830515785784
|
||
@@ 2 3 -459.842795461496166
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.3823 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5805 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1885 % / 3.2311 %
|
||
|
||
||T1||/||T2|| : 5.3145
|
||
|
||
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 | 47 | | 0.953254 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.135647 |
|
||
| 2 1 1 1 | 17 19 1 2 | 17 62 | (-) 6117 | 0.048883 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9641
|
||
|
||
|
||
Printed all single excitations greater than 0.196551
|
||
|
||
|
||
Printed all double excitations greater than 0.036984
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9642 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0657 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6216 % / 3.3127 %
|
||
|
||
||T1||/||T2|| : 4.9414
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 48 | | 0.846739 |
|
||
| 1 2 | 3 1 | 49 | | 0.408108 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.108952 |
|
||
| 1 1 2 1 | 2 20 1 2 | 48 63 | (+) 6248 | -0.055772 |
|
||
| 1 1 2 1 | 2 20 1 2 | 48 63 | (-) 6248 | 0.090654 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9522
|
||
|
||
|
||
Printed all single excitations greater than 0.196026
|
||
|
||
|
||
Printed all double excitations greater than 0.039670
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2986 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4321 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6165 % / 1.9513 %
|
||
|
||
||T1||/||T2|| : 6.1598
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 48 | | -0.353562 |
|
||
| 1 2 | 3 1 | 49 | | 0.890808 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 23 22 1 2 | 23 65 | (-) 6423 | 0.036880 |
|
||
| 1 1 2 1 | 2 20 1 2 | 48 63 | (+) 6248 | 0.046262 |
|
||
| 1 1 2 1 | 2 20 1 2 | 48 63 | (-) 6248 | -0.062452 |
|
||
| 1 1 2 1 | 34 21 1 2 | 80 64 | (+) 6380 | -0.032618 |
|
||
| 1 1 2 1 | 34 21 1 2 | 80 64 | (-) 6380 | 0.054289 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9643
|
||
|
||
|
||
Printed all single excitations greater than 0.197415
|
||
|
||
|
||
Printed all double excitations greater than 0.032049
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.451964
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.124299 3.382340
|
||
2 0.402920 10.964008
|
||
3 0.451949 12.298153
|
||
|
||
Converged root to diff. 0.000015 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -459.842810250910532
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.3823 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5805 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1885 % / 3.2310 %
|
||
|
||
||T1||/||T2|| : 5.3146
|
||
|
||
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 | 47 | | 0.953258 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.135644 |
|
||
| 2 1 1 1 | 17 19 1 2 | 17 62 | (-) 6117 | 0.048883 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9641
|
||
|
||
|
||
Printed all single excitations greater than 0.196551
|
||
|
||
|
||
Printed all double excitations greater than 0.036984
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9640 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0655 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6216 % / 3.3129 %
|
||
|
||
||T1||/||T2|| : 4.9413
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 48 | | 0.846790 |
|
||
| 1 2 | 3 1 | 49 | | 0.407995 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.108952 |
|
||
| 1 1 2 1 | 2 20 1 2 | 48 63 | (+) 6248 | -0.055778 |
|
||
| 1 1 2 1 | 2 20 1 2 | 48 63 | (-) 6248 | 0.090663 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9522
|
||
|
||
|
||
Printed all single excitations greater than 0.196026
|
||
|
||
|
||
Printed all double excitations greater than 0.039671
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2982 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4324 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6165 % / 1.9512 %
|
||
|
||
||T1||/||T2|| : 6.1600
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 48 | | -0.353425 |
|
||
| 1 2 | 3 1 | 49 | | 0.890873 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 23 22 1 2 | 23 65 | (-) 6423 | 0.036882 |
|
||
| 1 1 2 1 | 2 20 1 2 | 48 63 | (+) 6248 | 0.046252 |
|
||
| 1 1 2 1 | 2 20 1 2 | 48 63 | (-) 6248 | -0.062438 |
|
||
| 1 1 2 1 | 34 21 1 2 | 80 64 | (+) 6380 | -0.032619 |
|
||
| 1 1 2 1 | 34 21 1 2 | 80 64 | (-) 6380 | 0.054287 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9644
|
||
|
||
|
||
Printed all single excitations greater than 0.197416
|
||
|
||
|
||
Printed all double excitations greater than 0.032048
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.402920
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.124508 3.388022
|
||
2 0.403047 10.967458
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.403047
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.124507 3.388021
|
||
2 0.403047 10.967467
|
||
|
||
Converged root to diff. -0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -459.891712095617265
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.3880 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6070 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1873 % / 3.2057 %
|
||
|
||
||T1||/||T2|| : 5.3360
|
||
|
||
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 | 47 | | 0.953434 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.134929 |
|
||
| 2 1 1 1 | 17 19 1 2 | 17 62 | (-) 6117 | 0.048752 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9642
|
||
|
||
|
||
Printed all single excitations greater than 0.196578
|
||
|
||
|
||
Printed all double excitations greater than 0.036840
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9675 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1575 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6092 % / 3.2334 %
|
||
|
||
||T1||/||T2|| : 5.0024
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 48 | | 0.847394 |
|
||
| 1 2 | 3 1 | 49 | | 0.408363 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.106616 |
|
||
| 1 1 2 1 | 2 20 1 2 | 48 63 | (+) 6248 | -0.054939 |
|
||
| 1 1 2 1 | 2 20 1 2 | 48 63 | (-) 6248 | 0.089779 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9525
|
||
|
||
|
||
Printed all single excitations greater than 0.196120
|
||
|
||
|
||
Printed all double excitations greater than 0.039205
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.124507
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.125523 3.415646
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.125523
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.125522 3.415633
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -460.169236896225129
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.4156 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7232 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1822 % / 3.0946 %
|
||
|
||
||T1||/||T2|| : 5.4330
|
||
|
||
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 | 47 | | 0.954200 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.131779 |
|
||
| 2 1 1 1 | 17 19 1 2 | 17 62 | (-) 6117 | 0.048130 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9645
|
||
|
||
|
||
Printed all single excitations greater than 0.196696
|
||
|
||
|
||
Printed all double excitations greater than 0.036204
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 20100
|
||
Converging for 3 roots.
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.462374
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1352694096 3.6808678772
|
||
2 0.4187383977 11.3944514221
|
||
3 0.4588492852 12.4859241936
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -460.159489676297937
|
||
@@ 3 2 -459.876020688266806
|
||
@@ 3 3 -459.835909800742172
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.6809 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 85.2034 %
|
||
|
||
Double Excitation Contribution : 14.7966 %
|
||
|
||
||T1||/||T2|| : 2.3996
|
||
|
||
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 | 58 | | 0.899328 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | -0.297152 |
|
||
| 1 1 3 1 | 12 33 1 2 | 69 76 | 7569 | -0.095992 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9520
|
||
|
||
Printed all single excitations greater than 0.184611
|
||
|
||
Printed all double excitations greater than 0.076933
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3945 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.3269 %
|
||
|
||
Double Excitation Contribution : 9.6731 %
|
||
|
||
||T1||/||T2|| : 3.0558
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 59 | | 0.869660 |
|
||
| 1 3 | 3 1 | 60 | | 0.301335 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | -0.100576 |
|
||
| 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | -0.171456 |
|
||
| 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | -0.088092 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9457
|
||
|
||
Printed all single excitations greater than 0.190081
|
||
|
||
Printed all double excitations greater than 0.062203
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4859 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.3492 %
|
||
|
||
Double Excitation Contribution : 7.6508 %
|
||
|
||
||T1||/||T2|| : 3.4743
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 59 | | -0.246260 |
|
||
| 1 3 | 3 1 | 60 | | 0.913302 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 9 36 2 2 | 32 79 | 7832 | -0.109340 |
|
||
| 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | 0.109420 |
|
||
| 1 1 3 1 | 18 36 1 2 | 75 79 | 7875 | -0.062084 |
|
||
| 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | -0.084277 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9642
|
||
|
||
Printed all single excitations greater than 0.192197
|
||
|
||
Printed all double excitations greater than 0.055320
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.458849
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.135287 3.681348
|
||
2 0.418739 11.394462
|
||
3 0.458854 12.486049
|
||
|
||
Converged root to diff. -0.000005 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -459.835905206462371
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.6813 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 85.2039 %
|
||
|
||
Double Excitation Contribution : 14.7961 %
|
||
|
||
||T1||/||T2|| : 2.3997
|
||
|
||
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 | 58 | | 0.899337 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | -0.297144 |
|
||
| 1 1 3 1 | 12 33 1 2 | 69 76 | 7569 | -0.095989 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9520
|
||
|
||
Printed all single excitations greater than 0.184612
|
||
|
||
Printed all double excitations greater than 0.076931
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3945 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.3281 %
|
||
|
||
Double Excitation Contribution : 9.6719 %
|
||
|
||
||T1||/||T2|| : 3.0560
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 59 | | 0.869656 |
|
||
| 1 3 | 3 1 | 60 | | 0.301394 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | -0.100603 |
|
||
| 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | -0.171418 |
|
||
| 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | -0.088081 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9457
|
||
|
||
Printed all single excitations greater than 0.190082
|
||
|
||
Printed all double excitations greater than 0.062199
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4860 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.3537 %
|
||
|
||
Double Excitation Contribution : 7.6463 %
|
||
|
||
||T1||/||T2|| : 3.4754
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 59 | | -0.246289 |
|
||
| 1 3 | 3 1 | 60 | | 0.913320 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 9 36 2 2 | 32 79 | 7832 | -0.109292 |
|
||
| 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | 0.109368 |
|
||
| 1 1 3 1 | 18 36 1 2 | 75 79 | 7875 | -0.062059 |
|
||
| 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | -0.084248 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9642
|
||
|
||
Printed all single excitations greater than 0.192202
|
||
|
||
Printed all double excitations greater than 0.055304
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.418739
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.135498 3.687098
|
||
2 0.418805 11.396251
|
||
|
||
Converged root to diff. -0.000066 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -459.875954543105422
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.6871 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 85.2880 %
|
||
|
||
Double Excitation Contribution : 14.7120 %
|
||
|
||
||T1||/||T2|| : 2.4077
|
||
|
||
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 | 58 | | 0.899819 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | -0.296026 |
|
||
| 1 1 3 1 | 12 33 1 2 | 69 76 | 7569 | -0.095792 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9521
|
||
|
||
Printed all single excitations greater than 0.184703
|
||
|
||
Printed all double excitations greater than 0.076712
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3963 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.4078 %
|
||
|
||
Double Excitation Contribution : 9.5922 %
|
||
|
||
||T1||/||T2|| : 3.0700
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 59 | | 0.870060 |
|
||
| 1 3 | 3 1 | 60 | | 0.301795 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | -0.099861 |
|
||
| 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | -0.170256 |
|
||
| 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | -0.087691 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9459
|
||
|
||
Printed all single excitations greater than 0.190166
|
||
|
||
Printed all double excitations greater than 0.061943
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.135498
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.136837 3.723517
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.136837
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.136831 3.723374
|
||
|
||
Converged root to diff. 0.000005 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -460.157927593651607
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7234 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 85.7481 %
|
||
|
||
Double Excitation Contribution : 14.2519 %
|
||
|
||
||T1||/||T2|| : 2.4529
|
||
|
||
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 | 58 | | 0.902462 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | -0.289870 |
|
||
| 1 1 3 1 | 12 33 1 2 | 69 76 | 7569 | -0.094688 |
|
||
| 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | -0.075894 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9556
|
||
|
||
Printed all single excitations greater than 0.185201
|
||
|
||
Printed all double excitations greater than 0.075503
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 40100
|
||
Converging for 3 roots.
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.455135
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1242979466 3.3823191819
|
||
2 0.4029285701 10.9642441312
|
||
3 0.4519636244 12.2985558332
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -460.170461139307974
|
||
@@ 3 2 -459.891830515785841
|
||
@@ 3 3 -459.842795461496166
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.3823 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5805 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1885 % / 3.2311 %
|
||
|
||
||T1||/||T2|| : 5.3145
|
||
|
||
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 | 58 | | 0.953254 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.135647 |
|
||
| 1 1 3 1 | 12 33 1 2 | 69 76 | (-) 7569 | 0.048883 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9641
|
||
|
||
|
||
Printed all single excitations greater than 0.196551
|
||
|
||
|
||
Printed all double excitations greater than 0.036984
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9642 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0657 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6216 % / 3.3127 %
|
||
|
||
||T1||/||T2|| : 4.9414
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 59 | | 0.846739 |
|
||
| 1 3 | 3 1 | 60 | | 0.408108 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.108952 |
|
||
| 1 1 3 1 | 43 34 1 2 | 100 77 | (+) 7700 | -0.055772 |
|
||
| 1 1 3 1 | 43 34 1 2 | 100 77 | (-) 7700 | 0.090654 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9522
|
||
|
||
|
||
Printed all single excitations greater than 0.196026
|
||
|
||
|
||
Printed all double excitations greater than 0.039670
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2986 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4321 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6165 % / 1.9513 %
|
||
|
||
||T1||/||T2|| : 6.1598
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 59 | | -0.353562 |
|
||
| 1 3 | 3 1 | 60 | | 0.890808 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 9 36 2 2 | 32 79 | (+) 7832 | -0.032618 |
|
||
| 3 1 1 1 | 9 36 2 2 | 32 79 | (-) 7832 | 0.054289 |
|
||
| 1 1 3 1 | 43 34 1 2 | 100 77 | (+) 7700 | 0.046262 |
|
||
| 1 1 3 1 | 43 34 1 2 | 100 77 | (-) 7700 | -0.062452 |
|
||
| 1 1 3 1 | 41 36 1 2 | 98 79 | (-) 7898 | 0.036880 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9643
|
||
|
||
|
||
Printed all single excitations greater than 0.197415
|
||
|
||
|
||
Printed all double excitations greater than 0.032049
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.451964
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.124299 3.382340
|
||
2 0.402920 10.964008
|
||
3 0.451949 12.298153
|
||
|
||
Converged root to diff. 0.000015 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -459.842810250910532
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.3823 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5805 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1885 % / 3.2310 %
|
||
|
||
||T1||/||T2|| : 5.3146
|
||
|
||
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 | 58 | | 0.953258 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.135644 |
|
||
| 1 1 3 1 | 12 33 1 2 | 69 76 | (-) 7569 | 0.048883 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9641
|
||
|
||
|
||
Printed all single excitations greater than 0.196551
|
||
|
||
|
||
Printed all double excitations greater than 0.036984
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9640 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0655 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6216 % / 3.3129 %
|
||
|
||
||T1||/||T2|| : 4.9413
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 59 | | 0.846790 |
|
||
| 1 3 | 3 1 | 60 | | 0.407995 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.108952 |
|
||
| 1 1 3 1 | 43 34 1 2 | 100 77 | (+) 7700 | -0.055778 |
|
||
| 1 1 3 1 | 43 34 1 2 | 100 77 | (-) 7700 | 0.090663 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9522
|
||
|
||
|
||
Printed all single excitations greater than 0.196026
|
||
|
||
|
||
Printed all double excitations greater than 0.039671
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2982 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4324 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6165 % / 1.9512 %
|
||
|
||
||T1||/||T2|| : 6.1600
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 59 | | -0.353425 |
|
||
| 1 3 | 3 1 | 60 | | 0.890873 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 9 36 2 2 | 32 79 | (+) 7832 | -0.032619 |
|
||
| 3 1 1 1 | 9 36 2 2 | 32 79 | (-) 7832 | 0.054287 |
|
||
| 1 1 3 1 | 43 34 1 2 | 100 77 | (+) 7700 | 0.046252 |
|
||
| 1 1 3 1 | 43 34 1 2 | 100 77 | (-) 7700 | -0.062438 |
|
||
| 1 1 3 1 | 41 36 1 2 | 98 79 | (-) 7898 | 0.036882 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9644
|
||
|
||
|
||
Printed all single excitations greater than 0.197416
|
||
|
||
|
||
Printed all double excitations greater than 0.032048
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.402920
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.124508 3.388022
|
||
2 0.403047 10.967458
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.403047
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.124507 3.388021
|
||
2 0.403047 10.967467
|
||
|
||
Converged root to diff. -0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -459.891712095617322
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.3880 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6070 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1873 % / 3.2057 %
|
||
|
||
||T1||/||T2|| : 5.3360
|
||
|
||
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 | 58 | | 0.953434 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.134929 |
|
||
| 1 1 3 1 | 12 33 1 2 | 69 76 | (-) 7569 | 0.048752 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9642
|
||
|
||
|
||
Printed all single excitations greater than 0.196578
|
||
|
||
|
||
Printed all double excitations greater than 0.036840
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9675 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1575 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6092 % / 3.2334 %
|
||
|
||
||T1||/||T2|| : 5.0024
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 59 | | 0.847394 |
|
||
| 1 3 | 3 1 | 60 | | 0.408363 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.106616 |
|
||
| 1 1 3 1 | 43 34 1 2 | 100 77 | (+) 7700 | -0.054939 |
|
||
| 1 1 3 1 | 43 34 1 2 | 100 77 | (-) 7700 | 0.089779 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9525
|
||
|
||
|
||
Printed all single excitations greater than 0.196120
|
||
|
||
|
||
Printed all double excitations greater than 0.039205
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.124507
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.125523 3.415646
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.125523
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.125522 3.415633
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -460.169236896225129
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.4156 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7232 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1822 % / 3.0946 %
|
||
|
||
||T1||/||T2|| : 5.4330
|
||
|
||
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 | 58 | | 0.954200 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.131779 |
|
||
| 1 1 3 1 | 12 33 1 2 | 69 76 | (-) 7569 | 0.048130 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9645
|
||
|
||
|
||
Printed all single excitations greater than 0.196696
|
||
|
||
|
||
Printed all double excitations greater than 0.036204
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 19044
|
||
Converging for 3 roots.
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.545725
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4883522295 13.2887401472
|
||
2 0.4903772220 13.3438429953
|
||
3 0.5005003380 13.6193069944
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -459.806406856408444
|
||
@@ 4 2 -459.804381863938886
|
||
@@ 4 3 -459.794258747928552
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2887 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.5294 %
|
||
|
||
Double Excitation Contribution : 8.4706 %
|
||
|
||
||T1||/||T2|| : 3.2872
|
||
|
||
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 | 46 | | 0.657318 |
|
||
| 3 2 | 1 1 | 23 | | 0.657318 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 2 2 | 1 12 1 1 | 47 58 | 5747 | 0.113610 |
|
||
| 3 1 2 1 | 2 1 1 2 | 24 44 | 12948 | -0.084443 |
|
||
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.060928 |
|
||
| 2 2 3 2 | 23 2 1 1 | 68 88 | 15984 | -0.084443 |
|
||
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.060928 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9480
|
||
|
||
Printed all single excitations greater than 0.191342
|
||
|
||
Printed all double excitations greater than 0.058208
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3438 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0433 %
|
||
|
||
Double Excitation Contribution : 6.9567 %
|
||
|
||
||T1||/||T2|| : 3.6571
|
||
|
||
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 | 46 | | -0.653527 |
|
||
| 3 2 | 1 1 | 23 | | 0.653527 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 2 1 1 2 | 24 44 | 12948 | -0.086326 |
|
||
| 2 2 3 2 | 23 2 1 1 | 68 88 | 15984 | 0.086326 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9323
|
||
|
||
Printed all single excitations greater than 0.192918
|
||
|
||
Printed all double excitations greater than 0.052751
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6193 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.1633 %
|
||
|
||
Double Excitation Contribution : 96.8367 %
|
||
|
||
||T1||/||T2|| : 0.1807
|
||
|
||
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 | 46 | | 0.058355 |
|
||
| 2 3 | 2 1 | 47 | | 0.108988 |
|
||
| 3 2 | 1 1 | 23 | | 0.058356 |
|
||
| 3 2 | 2 1 | 24 | | 0.108988 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 2 2 | 1 12 1 1 | 47 58 | 5747 | -0.913457 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9300
|
||
|
||
Printed all single excitations greater than 0.035571
|
||
|
||
Printed all double excitations greater than 0.196811
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.500500
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.488430 13.290848
|
||
2 0.490415 13.344872
|
||
3 0.503167 13.691877
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.503167
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.488429 13.290829
|
||
2 0.490416 13.344907
|
||
3 0.503014 13.687707
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.503014
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.488429 13.290831
|
||
2 0.490416 13.344905
|
||
3 0.503023 13.687946
|
||
|
||
Converged root to diff. -0.000009 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -459.791736298812907
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2908 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.0366 %
|
||
|
||
Double Excitation Contribution : 7.9634 %
|
||
|
||
||T1||/||T2|| : 3.3996
|
||
|
||
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 | 46 | | 0.658831 |
|
||
| 3 2 | 1 1 | 23 | | 0.658831 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 2 2 | 1 12 1 1 | 47 58 | 5747 | 0.092526 |
|
||
| 3 1 2 1 | 2 1 1 2 | 24 44 | 12948 | -0.084332 |
|
||
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.060845 |
|
||
| 2 2 3 2 | 23 2 1 1 | 68 88 | 15984 | -0.084332 |
|
||
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.060845 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9478
|
||
|
||
Printed all single excitations greater than 0.191871
|
||
|
||
Printed all double excitations greater than 0.056439
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3449 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0922 %
|
||
|
||
Double Excitation Contribution : 6.9078 %
|
||
|
||
||T1||/||T2|| : 3.6710
|
||
|
||
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 | 46 | | -0.653719 |
|
||
| 3 2 | 1 1 | 23 | | 0.653719 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 2 1 1 2 | 24 44 | 12948 | -0.085742 |
|
||
| 2 2 3 2 | 23 2 1 1 | 68 88 | 15984 | 0.085742 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9324
|
||
|
||
Printed all single excitations greater than 0.192969
|
||
|
||
Printed all double excitations greater than 0.052565
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6879 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.0307 %
|
||
|
||
Double Excitation Contribution : 96.9693 %
|
||
|
||
||T1||/||T2|| : 0.1768
|
||
|
||
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 | 46 | | 0.044957 |
|
||
| 2 3 | 2 1 | 47 | | 0.112091 |
|
||
| 3 2 | 1 1 | 23 | | 0.044957 |
|
||
| 3 2 | 2 1 | 24 | | 0.112091 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 2 2 | 1 12 1 1 | 47 58 | 5747 | -0.913354 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9292
|
||
|
||
Printed all single excitations greater than 0.034818
|
||
|
||
Printed all double excitations greater than 0.196946
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.490416
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.488444 13.291240
|
||
2 0.490423 13.345099
|
||
|
||
Converged root to diff. -0.000007 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -459.804335693898963
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2912 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.1379 %
|
||
|
||
Double Excitation Contribution : 7.8621 %
|
||
|
||
||T1||/||T2|| : 3.4233
|
||
|
||
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 | 46 | | 0.659171 |
|
||
| 3 2 | 1 1 | 23 | | 0.659171 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 2 2 | 1 12 1 1 | 47 58 | 5747 | 0.087794 |
|
||
| 3 1 2 1 | 2 1 1 2 | 24 44 | 12948 | -0.084314 |
|
||
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.060819 |
|
||
| 2 2 3 2 | 23 2 1 1 | 68 88 | 15984 | -0.084314 |
|
||
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.060819 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9478
|
||
|
||
Printed all single excitations greater than 0.191977
|
||
|
||
Printed all double excitations greater than 0.056079
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3451 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.1007 %
|
||
|
||
Double Excitation Contribution : 6.8993 %
|
||
|
||
||T1||/||T2|| : 3.6734
|
||
|
||
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 | 46 | | -0.653751 |
|
||
| 3 2 | 1 1 | 23 | | 0.653751 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 2 1 1 2 | 24 44 | 12948 | -0.085669 |
|
||
| 2 2 3 2 | 23 2 1 1 | 68 88 | 15984 | 0.085669 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9324
|
||
|
||
Printed all single excitations greater than 0.192977
|
||
|
||
Printed all double excitations greater than 0.052533
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.488444
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.488445 13.291253
|
||
|
||
Converged root to diff. -0.000000 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -459.806314493699517
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2913 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.1379 %
|
||
|
||
Double Excitation Contribution : 7.8621 %
|
||
|
||
||T1||/||T2|| : 3.4233
|
||
|
||
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 | 46 | | 0.659171 |
|
||
| 3 2 | 1 1 | 23 | | 0.659171 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 2 2 | 1 12 1 1 | 47 58 | 5747 | 0.087794 |
|
||
| 3 1 2 1 | 2 1 1 2 | 24 44 | 12948 | -0.084314 |
|
||
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.060819 |
|
||
| 2 2 3 2 | 23 2 1 1 | 68 88 | 15984 | -0.084314 |
|
||
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.060819 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9478
|
||
|
||
Printed all single excitations greater than 0.191977
|
||
|
||
Printed all double excitations greater than 0.056079
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 38020
|
||
Converging for 3 roots.
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.526012
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4511850277 12.2773691391
|
||
2 0.4764323975 12.9643850193
|
||
3 0.4923341174 13.3970928291
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -459.843574058205149
|
||
@@ 4 2 -459.818326688391721
|
||
@@ 4 3 -459.802424968494620
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2774 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.0796 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2615 % / 97.6589 %
|
||
|
||
||T1||/||T2|| : 0.1457
|
||
|
||
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 | 46 | | -0.076175 |
|
||
| 2 3 | 2 1 | 47 | | 0.060382 |
|
||
| 3 2 | 1 1 | 23 | | 0.076175 |
|
||
| 3 2 | 2 1 | 24 | | -0.060382 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 2 2 | 1 12 1 1 | 47 58 | (-) 5747 | 0.919811 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9300
|
||
|
||
|
||
Printed all single excitations greater than 0.028842
|
||
|
||
|
||
Printed all double excitations greater than 0.197909
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9644 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0754 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3777 % / 1.5470 %
|
||
|
||
||T1||/||T2|| : 7.1385
|
||
|
||
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 | 46 | | 0.668586 |
|
||
| 3 2 | 1 1 | 23 | | 0.668586 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 2 1 1 2 | 24 44 | (-) 12948 | 0.044536 |
|
||
| 2 2 3 2 | 23 2 1 1 | 68 88 | (-) 15984 | 0.044536 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9476
|
||
|
||
|
||
Printed all single excitations greater than 0.198066
|
||
|
||
|
||
Printed all double excitations greater than 0.027746
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3971 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7736 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4021 % / 1.8243 %
|
||
|
||
||T1||/||T2|| : 6.6269
|
||
|
||
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 | 46 | | 0.673313 |
|
||
| 3 2 | 1 1 | 23 | | -0.673313 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 2 1 1 2 | 24 44 | (-) 12948 | -0.045648 |
|
||
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.029957 |
|
||
| 2 2 3 2 | 23 2 1 1 | 68 88 | (-) 15984 | 0.045648 |
|
||
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.029957 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9553
|
||
|
||
|
||
Printed all single excitations greater than 0.197761
|
||
|
||
|
||
Printed all double excitations greater than 0.029842
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.492334
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.453254 12.333670
|
||
2 0.476449 12.964841
|
||
3 0.492369 13.398037
|
||
|
||
Converged root to diff. -0.000035 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -459.802390279271265
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3337 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.2599 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2632 % / 97.4768 %
|
||
|
||
||T1||/||T2|| : 0.1521
|
||
|
||
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 | 46 | | -0.081207 |
|
||
| 2 3 | 2 1 | 47 | | 0.061095 |
|
||
| 3 2 | 1 1 | 23 | | 0.081207 |
|
||
| 3 2 | 2 1 | 24 | | -0.061095 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 2 2 | 1 12 1 1 | 47 58 | (-) 5747 | 0.918315 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9295
|
||
|
||
|
||
Printed all single excitations greater than 0.030066
|
||
|
||
|
||
Printed all double excitations greater than 0.197727
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9648 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0859 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3747 % / 1.5394 %
|
||
|
||
||T1||/||T2|| : 7.1585
|
||
|
||
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 | 46 | | 0.668619 |
|
||
| 3 2 | 1 1 | 23 | | 0.668619 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 2 1 1 2 | 24 44 | (-) 12948 | 0.044357 |
|
||
| 2 2 3 2 | 23 2 1 1 | 68 88 | (-) 15984 | 0.044357 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9476
|
||
|
||
|
||
Printed all single excitations greater than 0.198077
|
||
|
||
|
||
Printed all double excitations greater than 0.027670
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3980 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7836 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3987 % / 1.8177 %
|
||
|
||
||T1||/||T2|| : 6.6422
|
||
|
||
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 | 46 | | 0.673338 |
|
||
| 3 2 | 1 1 | 23 | | -0.673338 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 2 1 1 2 | 24 44 | (-) 12948 | -0.045425 |
|
||
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.029877 |
|
||
| 2 2 3 2 | 23 2 1 1 | 68 88 | (-) 15984 | 0.045425 |
|
||
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.029877 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9553
|
||
|
||
|
||
Printed all single excitations greater than 0.197771
|
||
|
||
|
||
Printed all double excitations greater than 0.029775
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.476449
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.454202 12.359454
|
||
2 0.476464 12.965241
|
||
|
||
Converged root to diff. -0.000015 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -459.818295226825569
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3595 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.3562 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2640 % / 97.3798 %
|
||
|
||
||T1||/||T2|| : 0.1553
|
||
|
||
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 | 46 | | -0.083626 |
|
||
| 2 3 | 2 1 | 47 | | 0.061649 |
|
||
| 3 2 | 1 1 | 23 | | 0.083627 |
|
||
| 3 2 | 2 1 | 24 | | -0.061649 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 2 2 | 1 12 1 1 | 47 58 | (-) 5747 | 0.917558 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9292
|
||
|
||
|
||
Printed all single excitations greater than 0.030700
|
||
|
||
|
||
Printed all double excitations greater than 0.197630
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9652 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0915 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3733 % / 1.5352 %
|
||
|
||
||T1||/||T2|| : 7.1693
|
||
|
||
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 | 46 | | 0.668644 |
|
||
| 3 2 | 1 1 | 23 | | 0.668644 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 2 1 1 2 | 24 44 | (-) 12948 | 0.044250 |
|
||
| 2 2 3 2 | 23 2 1 1 | 68 88 | (-) 15984 | 0.044250 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9477
|
||
|
||
|
||
Printed all single excitations greater than 0.198082
|
||
|
||
|
||
Printed all double excitations greater than 0.027629
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.454202
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.455495 12.394657
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.455495
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.455421 12.392642
|
||
|
||
Converged root to diff. 0.000074 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -459.839337845297791
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3926 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.4886 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2649 % / 97.2465 %
|
||
|
||
||T1||/||T2|| : 0.1598
|
||
|
||
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 | 46 | | -0.087093 |
|
||
| 2 3 | 2 1 | 47 | | 0.062088 |
|
||
| 3 2 | 1 1 | 23 | | 0.087093 |
|
||
| 3 2 | 2 1 | 24 | | -0.062088 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 2 2 | 1 12 1 1 | 47 58 | (-) 5747 | 0.916557 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9290
|
||
|
||
|
||
Printed all single excitations greater than 0.031550
|
||
|
||
|
||
Printed all double excitations greater than 0.197496
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -460.0290905370
|
||
Total MP2 energy: -460.2612933202
|
||
Total CC2 energy: -460.2627243795
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.3231783 | 8.79413 | 70929.445 | 96.73 |
|
||
| ^1A1 | 2 | 0.4927345 | 13.40799 | 108142.714 | 96.46 |
|
||
| ^1A1 | 3 | 0.5139512 | 13.98532 | 112799.256 | 96.19 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.1520817 | 4.13835 | 33378.068 | 99.53 |
|
||
| ^3A1 | 2 | 0.4604054 | 12.52827 | 101047.303 | 98.96 |
|
||
| ^3A1 | 3 | 0.4793336 | 13.04333 | 105201.569 | 98.79 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.1525179 | 4.15022 | 33473.803 | 94.50 |
|
||
| ^1B1 | 2 | 0.4226610 | 11.50119 | 92763.358 | 94.96 |
|
||
| ^1B1 | 3 | 0.4595578 | 12.50520 | 100861.280 | 95.27 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1354924 | 3.68694 | 29737.143 | 98.68 |
|
||
| ^3B1 | 2 | 0.4084148 | 11.11353 | 89636.698 | 98.56 |
|
||
| ^3B1 | 3 | 0.4513402 | 12.28159 | 99057.723 | 98.26 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.1525179 | 4.15022 | 33473.803 | 94.50 |
|
||
| ^1B2 | 2 | 0.4226610 | 11.50119 | 92763.358 | 94.96 |
|
||
| ^1B2 | 3 | 0.4595578 | 12.50520 | 100861.280 | 95.27 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1354924 | 3.68694 | 29737.143 | 98.68 |
|
||
| ^3B2 | 2 | 0.4084148 | 11.11353 | 89636.698 | 98.56 |
|
||
| ^3B2 | 3 | 0.4513402 | 12.28159 | 99057.723 | 98.26 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.4927346 | 13.40799 | 108142.753 | 95.97 |
|
||
| ^1A2 | 2 | 0.4948180 | 13.46468 | 108600.003 | 96.09 |
|
||
| ^1A2 | 3 | 0.5493141 | 14.94760 | 120560.512 | 96.44 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.4793341 | 13.04334 | 105201.669 | 98.79 |
|
||
| ^3A2 | 2 | 0.4963875 | 13.50739 | 108944.464 | 98.63 |
|
||
| ^3A2 | 3 | 0.5288288 | 14.39016 | 116064.506 | 98.97 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -459.9395460474
|
||
2 ^1A1 -459.7699899150
|
||
3 ^1A1 -459.7487731496
|
||
1 ^3A1 -460.1106427098
|
||
2 ^3A1 -459.8023189863
|
||
3 ^3A1 -459.7833907557
|
||
1 ^1B1 -460.1102065116
|
||
2 ^1B1 -459.8400634169
|
||
3 ^1B1 -459.8031665680
|
||
1 ^3B1 -460.1272319864
|
||
2 ^3B1 -459.8543095297
|
||
3 ^3B1 -459.8113841808
|
||
1 ^1B2 -460.1102065116
|
||
2 ^1B2 -459.8400634169
|
||
3 ^1B2 -459.8031665680
|
||
1 ^3B2 -460.1272319864
|
||
2 ^3B2 -459.8543095297
|
||
3 ^3B2 -459.8113841808
|
||
1 ^1A2 -459.7699897380
|
||
2 ^1A2 -459.7679063533
|
||
3 ^1A2 -459.7134102630
|
||
1 ^3A2 -459.7833903036
|
||
2 ^3A2 -459.7663368742
|
||
3 ^3A2 -459.7338955722
|
||
|
||
|
||
Total SCF energy: -460.0290905370
|
||
Total RSTAR energy: -460.2627243795
|
||
Total CCSD energy: -460.2828108520
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.3206453 | 8.72520 | 70373.502 | 93.36 |
|
||
| ^1A1 | 2 | 0.4907311 | 13.35347 | 107703.021 | 95.20 |
|
||
| ^1A1 | 3 | 0.5084482 | 13.83558 | 111591.478 | 88.79 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.1527253 | 4.15587 | 33519.334 | 99.36 |
|
||
| ^3A1 | 2 | 0.4592560 | 12.49699 | 100795.034 | 98.77 |
|
||
| ^3A1 | 3 | 0.4779966 | 13.00695 | 104908.128 | 98.59 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.1442673 | 3.92571 | 31663.005 | 88.82 |
|
||
| ^1B1 | 2 | 0.4227449 | 11.50347 | 92781.785 | 93.27 |
|
||
| ^1B1 | 3 | 0.4623738 | 12.58183 | 101479.316 | 94.38 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1307571 | 3.55808 | 28697.872 | 97.46 |
|
||
| ^3B1 | 2 | 0.4070038 | 11.07514 | 89327.012 | 97.98 |
|
||
| ^3B1 | 3 | 0.4551350 | 12.38485 | 99890.590 | 98.25 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.1442673 | 3.92571 | 31663.005 | 88.82 |
|
||
| ^1B2 | 2 | 0.4227449 | 11.50347 | 92781.785 | 93.27 |
|
||
| ^1B2 | 3 | 0.4623738 | 12.58183 | 101479.316 | 94.38 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1307571 | 3.55808 | 28697.872 | 97.46 |
|
||
| ^3B2 | 2 | 0.4070038 | 11.07514 | 89327.012 | 97.98 |
|
||
| ^3B2 | 3 | 0.4551350 | 12.38485 | 99890.590 | 98.25 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.4907310 | 13.35347 | 107703.013 | 94.65 |
|
||
| ^1A2 | 2 | 0.4926290 | 13.40512 | 108119.576 | 94.82 |
|
||
| ^1A2 | 3 | 0.5457246 | 14.84992 | 119772.707 | 95.06 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.4779988 | 13.00701 | 104908.616 | 98.59 |
|
||
| ^3A2 | 2 | 0.4940868 | 13.44479 | 108439.527 | 98.41 |
|
||
| ^3A2 | 3 | 0.5260118 | 14.31351 | 115446.244 | 98.66 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -459.9621655793
|
||
2 ^1A1 -459.7920797769
|
||
3 ^1A1 -459.7743626643
|
||
1 ^3A1 -460.1300855282
|
||
2 ^3A1 -459.8235548807
|
||
3 ^3A1 -459.8048142444
|
||
1 ^1B1 -460.1385435855
|
||
2 ^1B1 -459.8600659301
|
||
3 ^1B1 -459.8204370615
|
||
1 ^3B1 -460.1520537271
|
||
2 ^3B1 -459.8758070362
|
||
3 ^3B1 -459.8276758326
|
||
1 ^1B2 -460.1385435855
|
||
2 ^1B2 -459.8600659301
|
||
3 ^1B2 -459.8204370615
|
||
1 ^3B2 -460.1520537271
|
||
2 ^3B2 -459.8758070362
|
||
3 ^3B2 -459.8276758326
|
||
1 ^1A2 -459.7920798118
|
||
2 ^1A2 -459.7901818122
|
||
3 ^1A2 -459.7370862415
|
||
1 ^3A2 -459.8048120216
|
||
2 ^3A2 -459.7887240056
|
||
3 ^3A2 -459.7567990548
|
||
|
||
|
||
Total SCF energy: -460.0290905370
|
||
Total RSTAR energy: -460.2828108520
|
||
Total CC3 energy: -460.2947590859
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.3150709 | 8.57351 | 69150.060 | 91.90 |
|
||
| ^1A1 | 2 | 0.4879722 | 13.27840 | 107097.526 | 49.46 |
|
||
| ^1A1 | 3 | 0.4884489 | 13.29137 | 107202.151 | 93.19 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.1551018 | 4.22053 | 34040.904 | 99.27 |
|
||
| ^3A1 | 2 | 0.4583497 | 12.47233 | 100596.122 | 98.35 |
|
||
| ^3A1 | 3 | 0.4764557 | 12.96502 | 104569.936 | 98.09 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.1368315 | 3.72337 | 30031.041 | 85.75 |
|
||
| ^1B1 | 2 | 0.4188045 | 11.39625 | 91916.972 | 90.41 |
|
||
| ^1B1 | 3 | 0.4588539 | 12.48605 | 100706.785 | 92.35 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1255222 | 3.41563 | 27548.936 | 96.72 |
|
||
| ^3B1 | 2 | 0.4030470 | 10.96747 | 88458.589 | 96.16 |
|
||
| ^3B1 | 3 | 0.4519488 | 12.29815 | 99191.303 | 97.43 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.1368315 | 3.72337 | 30031.041 | 85.75 |
|
||
| ^1B2 | 2 | 0.4188045 | 11.39625 | 91916.972 | 90.41 |
|
||
| ^1B2 | 3 | 0.4588539 | 12.48605 | 100706.785 | 92.35 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1255222 | 3.41563 | 27548.936 | 96.72 |
|
||
| ^3B2 | 2 | 0.4030470 | 10.96747 | 88458.589 | 96.16 |
|
||
| ^3B2 | 3 | 0.4519488 | 12.29815 | 99191.303 | 97.43 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.4884446 | 13.29125 | 107201.196 | 92.14 |
|
||
| ^1A2 | 2 | 0.4904234 | 13.34510 | 107635.492 | 93.10 |
|
||
| ^1A2 | 3 | 0.5030228 | 13.68795 | 110400.740 | 3.03 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.4554212 | 12.39264 | 99953.408 | 2.49 |
|
||
| ^3A2 | 2 | 0.4764639 | 12.96524 | 104571.729 | 98.09 |
|
||
| ^3A2 | 3 | 0.4923688 | 13.39804 | 108062.461 | 97.78 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -459.9796882272
|
||
2 ^1A1 -459.8067868499
|
||
3 ^1A1 -459.8063101429
|
||
1 ^3A1 -460.1396573138
|
||
2 ^3A1 -459.8364094266
|
||
3 ^3A1 -459.8183033948
|
||
1 ^1B1 -460.1579275937
|
||
2 ^1B1 -459.8759545431
|
||
3 ^1B1 -459.8359052065
|
||
1 ^3B1 -460.1692368962
|
||
2 ^3B1 -459.8917120956
|
||
3 ^3B1 -459.8428102509
|
||
1 ^1B2 -460.1579275937
|
||
2 ^1B2 -459.8759545431
|
||
3 ^1B2 -459.8359052065
|
||
1 ^3B2 -460.1692368962
|
||
2 ^3B2 -459.8917120956
|
||
3 ^3B2 -459.8428102509
|
||
1 ^1A2 -459.8063144937
|
||
2 ^1A2 -459.8043356939
|
||
3 ^1A2 -459.7917362988
|
||
1 ^3A2 -459.8393378453
|
||
2 ^3A2 -459.8182952268
|
||
3 ^3A2 -459.8023902793
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 12617.220 3186.090
|
||
|
||
|
||
Date and time (Linux) : Thu Jan 23 08:21:03 2020
|
||
Host name : nazare034.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 3 hours 30 minutes 21 seconds
|
||
Total wall time used in DALTON: 53 minutes 7 seconds
|
||
|
||
|
||
Date and time (Linux) : Thu Jan 23 08:21:03 2020
|
||
Host name : nazare034.cluster
|