8824 lines
381 KiB
Plaintext
8824 lines
381 KiB
Plaintext
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************************************************************************
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*************** Dalton - An Electronic Structure Program ***************
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************************************************************************
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This is output from DALTON release Dalton2017.alpha (2017)
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( Web site: http://daltonprogram.org )
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----------------------------------------------------------------------------
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NOTE:
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|
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Dalton is an experimental code for the evaluation of molecular
|
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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.
|
||
|
||
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,
|
||
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)
|
||
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)
|
||
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
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||
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
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||
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
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||
David P. Tew, University of Bristol, England (CCSD(R12))
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||
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
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||
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
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||
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
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--------------------------------------------------------------------------------
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Date and time (Linux) : Sat Jan 18 07:26:54 2020
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Host name : nazare106
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* Work memory size : 1280000000 = 9.537 gigabytes.
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|
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* Directories for basis set searches:
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1) /home/CEISAM/jacquemin-d/TITOU/LIH/QZ-FC
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2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
|
||
|
||
|
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Compilation information
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||
-----------------------
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||
|
||
Who compiled | blondel-a
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Host | jaws.cluster
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||
System | Linux-3.10.0-862.9.1.el7.x86_64
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||
CMake generator | Unix Makefiles
|
||
Processor | x86_64
|
||
64-bit integers | ON
|
||
MPI | OFF
|
||
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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||
| ibraries_2018.3.222/linux/bin/intel64/ifort
|
||
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
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||
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
||
| ibraries_2018.3.222/linux/bin/intel64/icc
|
||
C compiler version | icc (ICC) 18.0.3 20180410
|
||
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
||
| ibraries_2018.3.222/linux/bin/intel64/icpc
|
||
C++ compiler version | icpc (ICC) 18.0.3 20180410
|
||
Static linking | ON
|
||
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
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||
Git branch | master
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||
Configuration time | 2018-07-26 15:11:23.544354
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||
|
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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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||
1 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=3.0 Atoms=1
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||
Li 0.0000000 0.0000000000 0.000
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Charge=1.0 Atoms=1
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H 0.00000000 0.0000000000 2.100
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||
|
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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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Overall default print level: 0
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||
Print level for DALTON.STAT: 1
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|
||
HERMIT 1- and 2-electron integral sections will be executed
|
||
"Old" integral transformation used (limited to max 255 basis functions)
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Wave function sections will be executed (SIRIUS module)
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||
--------------------------------------------------------------------------------
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|
||
|
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****************************************************************************
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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: 3.00000
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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 = 3 :
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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: 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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|
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|
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SYMADD: Requested addition of symmetry
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||
--------------------------------------
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|
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Symmetry test threshold: 5.00E-06
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|
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@ The molecule is centered at center of mass and rotated
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@ so principal axes of inertia are along coordinate axes.
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|
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Symmetry class found: C(oo,v)
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Symmetry Independent Centres
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----------------------------
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3 : 0.00000000 0.00000000 -0.26376836 Isotope 1
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1 : 0.00000000 0.00000000 1.83623164 Isotope 1
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||
|
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The following elements were found: X Y
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||
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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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||
|
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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
|
||
|
||
| 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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||
|
||
* 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
|
||
|
||
* 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
|
||
|
||
|
||
Isotopic Masses
|
||
---------------
|
||
|
||
Li 7.016005
|
||
H 1.007825
|
||
|
||
Total mass: 8.023830 amu
|
||
Natural abundance: 92.486 %
|
||
|
||
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
|
||
----------------------------------------------------------------------
|
||
Li 1 3.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
|
||
H 1 1.0000 37 35 [6s3p2d1f|4s3p2d1f]
|
||
----------------------------------------------------------------------
|
||
total: 2 4.0000 120 105
|
||
----------------------------------------------------------------------
|
||
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
|
||
Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.2637683625
|
||
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.8362316375
|
||
|
||
|
||
Symmetry Coordinates
|
||
--------------------
|
||
|
||
Number of coordinates in each symmetry: 2 2 2 0
|
||
|
||
Symmetry A1 ( 1)
|
||
|
||
1 Li z 3
|
||
2 H z 6
|
||
|
||
Symmetry B1 ( 2)
|
||
|
||
3 Li x 1
|
||
4 H x 4
|
||
|
||
Symmetry B2 ( 3)
|
||
|
||
5 Li y 2
|
||
6 H y 5
|
||
|
||
|
||
Interatomic separations (in Angstrom):
|
||
--------------------------------------
|
||
|
||
Li H
|
||
------ ------
|
||
Li : 0.000000
|
||
H : 1.111272 0.000000
|
||
|
||
|
||
Max interatomic separation is 1.1113 Angstrom ( 2.1000 Bohr)
|
||
between atoms 2 and 1, "H " and "Li ".
|
||
|
||
Min HX interatomic separation is 1.1113 Angstrom ( 2.1000 Bohr)
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: H Li 1.111272
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 1.088264 0.000000 1.000000 0.000000
|
||
IC 1.088264 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 464390.20 MHz ( 15.490390 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 1.428571428571 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 46 24 24 11
|
||
|
||
|
||
Symmetry A1 ( 1)
|
||
|
||
1 Li s 1
|
||
2 Li s 2
|
||
3 Li s 3
|
||
4 Li s 4
|
||
5 Li s 5
|
||
6 Li pz 8
|
||
7 Li pz 11
|
||
8 Li pz 14
|
||
9 Li pz 17
|
||
10 Li dxx 18
|
||
11 Li dyy 21
|
||
12 Li dzz 23
|
||
13 Li dxx 24
|
||
14 Li dyy 27
|
||
15 Li dzz 29
|
||
16 Li dxx 30
|
||
17 Li dyy 33
|
||
18 Li dzz 35
|
||
19 Li fxxz 38
|
||
20 Li fyyz 43
|
||
21 Li fzzz 45
|
||
22 Li fxxz 48
|
||
23 Li fyyz 53
|
||
24 Li fzzz 55
|
||
25 Li g500 56
|
||
26 Li g500 59
|
||
27 Li g500 61
|
||
28 Li g500 66
|
||
29 Li g500 68
|
||
30 Li g500 70
|
||
31 H s 71
|
||
32 H s 72
|
||
33 H s 73
|
||
34 H s 74
|
||
35 H pz 77
|
||
36 H pz 80
|
||
37 H pz 83
|
||
38 H dxx 84
|
||
39 H dyy 87
|
||
40 H dzz 89
|
||
41 H dxx 90
|
||
42 H dyy 93
|
||
43 H dzz 95
|
||
44 H fxxz 98
|
||
45 H fyyz 103
|
||
46 H fzzz 105
|
||
|
||
|
||
Symmetry B1 ( 2)
|
||
|
||
47 Li px 6
|
||
48 Li px 9
|
||
49 Li px 12
|
||
50 Li px 15
|
||
51 Li dxz 20
|
||
52 Li dxz 26
|
||
53 Li dxz 32
|
||
54 Li fxxx 36
|
||
55 Li fxyy 39
|
||
56 Li fxzz 41
|
||
57 Li fxxx 46
|
||
58 Li fxyy 49
|
||
59 Li fxzz 51
|
||
60 Li g500 58
|
||
61 Li g500 63
|
||
62 Li g500 65
|
||
63 H px 75
|
||
64 H px 78
|
||
65 H px 81
|
||
66 H dxz 86
|
||
67 H dxz 92
|
||
68 H fxxx 96
|
||
69 H fxyy 99
|
||
70 H fxzz 101
|
||
|
||
|
||
Symmetry B2 ( 3)
|
||
|
||
71 Li py 7
|
||
72 Li py 10
|
||
73 Li py 13
|
||
74 Li py 16
|
||
75 Li dyz 22
|
||
76 Li dyz 28
|
||
77 Li dyz 34
|
||
78 Li fxxy 37
|
||
79 Li fyyy 42
|
||
80 Li fyzz 44
|
||
81 Li fxxy 47
|
||
82 Li fyyy 52
|
||
83 Li fyzz 54
|
||
84 Li g500 60
|
||
85 Li g500 67
|
||
86 Li g500 69
|
||
87 H py 76
|
||
88 H py 79
|
||
89 H py 82
|
||
90 H dyz 88
|
||
91 H dyz 94
|
||
92 H fxxy 97
|
||
93 H fyyy 102
|
||
94 H fyzz 104
|
||
|
||
|
||
Symmetry A2 ( 4)
|
||
|
||
95 Li dxy 19
|
||
96 Li dxy 25
|
||
97 Li dxy 31
|
||
98 Li fxyz 40
|
||
99 Li fxyz 50
|
||
100 Li g500 57
|
||
101 Li g500 62
|
||
102 Li g500 64
|
||
103 H dxy 85
|
||
104 H dxy 91
|
||
105 H fxyz 100
|
||
|
||
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 1.04492655 2.65593820 8.85925623
|
||
|
||
|
||
Time used in DERHAM is 0.11 seconds
|
||
|
||
Threshold for neglecting two-electron integrals: 1.00D-12
|
||
HERMIT - Number of two-electron integrals written: 3569781 ( 23.0% )
|
||
HERMIT - Megabytes written: 40.878
|
||
|
||
Time used in TWOINT is 2.19 seconds
|
||
Total CPU time used in HERMIT: 2.49 seconds
|
||
Total wall time used in HERMIT: 0.64 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: 4 1 1 0
|
||
|
||
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
|
||
-2.507868 -0.567585 -0.162624 -0.065923
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 2
|
||
-0.130000
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 3
|
||
-0.130000
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Sat Jan 18 07:26:55 2020
|
||
Host name : nazare106
|
||
|
||
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 4
|
||
@ 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 105 | 46 24 24 11
|
||
@ Number of basis functions 105 | 46 24 24 11
|
||
|
||
** Automatic occupation of RHF orbitals **
|
||
|
||
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
||
-- Initial occupation of symmetries is :
|
||
@ Occupied SCF orbitals 2 | 2 0 0 0
|
||
|
||
Maximum number of Fock iterations 0
|
||
Maximum number of DIIS iterations 60
|
||
Maximum number of QC-SCF iterations 60
|
||
Threshold for SCF convergence 1.00D-06
|
||
|
||
|
||
Changes of defaults for CC:
|
||
---------------------------
|
||
|
||
|
||
-Iterative triple excitations included
|
||
|
||
-Implicit frozen core calculation
|
||
-Excitation energies calculated
|
||
|
||
|
||
|
||
***********************************************
|
||
***** DIIS acceleration of SCF iterations *****
|
||
***********************************************
|
||
|
||
C1-DIIS algorithm; max error vectors = 8
|
||
|
||
Automatic occupation of symmetries with 4 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 0.79 seconds
|
||
WALL time used in FORMSUP is 0.27 seconds
|
||
@ 1 -7.89801709100 7.89D-01 -7.90D+00 2 0 0 0
|
||
Virial theorem: -V/T = 1.930068
|
||
@ MULPOP Li 0.58; H -0.58;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -7.92817654981 1.48D-01 -3.02D-02 2 0 0 0
|
||
Virial theorem: -V/T = 1.954802
|
||
@ MULPOP Li 0.36; H -0.36;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -7.93095129014 3.44D-02 -2.77D-03 2 0 0 0
|
||
Virial theorem: -V/T = 1.958105
|
||
@ MULPOP Li 0.32; H -0.32;
|
||
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -7.93129732006 9.25D-03 -3.46D-04 2 0 0 0
|
||
Virial theorem: -V/T = 1.958651
|
||
@ MULPOP Li 0.32; H -0.32;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -7.93134202982 2.06D-03 -4.47D-05 2 0 0 0
|
||
Virial theorem: -V/T = 1.958762
|
||
@ MULPOP Li 0.33; H -0.33;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -7.93134468855 3.36D-04 -2.66D-06 2 0 0 0
|
||
Virial theorem: -V/T = 1.958806
|
||
@ MULPOP Li 0.33; H -0.33;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -7.93134474874 3.10D-05 -6.02D-08 2 0 0 0
|
||
Virial theorem: -V/T = 1.958817
|
||
@ MULPOP Li 0.33; H -0.33;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -7.93134474906 3.20D-06 -3.19D-10 2 0 0 0
|
||
Virial theorem: -V/T = 1.958817
|
||
@ MULPOP Li 0.33; H -0.33;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -7.93134474906 4.50D-07 -3.58D-12 2 0 0 0
|
||
|
||
@ *** DIIS converged in 9 iterations !
|
||
@ Converged SCF energy, gradient: -7.931344749063 4.50D-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 : 4
|
||
Orbital occupations : 2 0 0 0
|
||
|
||
Sym Hartree-Fock orbital energies
|
||
|
||
1 A1 -2.41906183 -0.32161520 0.00099336 0.05029789 0.05976733
|
||
0.14721080 0.17116915 0.18173800 0.20176945 0.35292735
|
||
0.38884164 0.43738136 0.46343759 0.49697667 0.51148257
|
||
0.67297721 0.79760049 0.89425180 0.99288128 1.00383588
|
||
1.09618813 1.22821362
|
||
|
||
2 B1 0.03149727 0.10483351 0.17818696 0.28614115 0.45792505
|
||
0.49469127 0.49531730 0.66493715 0.99539083 1.13219807
|
||
1.25329257 1.26502729 1.35937175 1.46040125 1.56679906
|
||
1.97132217 2.57832635 3.45540770 4.34048919 5.15844563
|
||
|
||
3 B2 0.03149727 0.10483351 0.17818696 0.28614115 0.45792505
|
||
0.49469127 0.49531730 0.66493715 0.99539083 1.13219807
|
||
1.25329257 1.26502729 1.35937175 1.46040125 1.56679906
|
||
1.97132217 2.57832635 3.45540770 4.34048919 5.15844563
|
||
|
||
4 A2 0.17116915 0.46343759 0.51148257 1.00383588 1.22821362
|
||
1.25264164 1.35207136 1.98704386 2.92876521 6.36056153
|
||
8.80318864
|
||
|
||
E(LUMO) : 0.00099336 au (symmetry 1)
|
||
- E(HOMO) : -0.32161520 au (symmetry 1)
|
||
------------------------------------------
|
||
gap : 0.32260856 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 1.267 0.391
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep A1 in C2v )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -7.931344749063
|
||
@ Nuclear repulsion: 1.428571428571
|
||
@ Electronic energy: -9.359916177634
|
||
|
||
@ Final gradient norm: 0.000000449900
|
||
|
||
|
||
Date and time (Linux) : Sat Jan 18 07:26:55 2020
|
||
Host name : nazare106
|
||
|
||
|
||
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
||
|
||
File label for MO orbitals: 18Jan20 FOCKDIIS
|
||
|
||
(Only coefficients > 0.0100 are printed.)
|
||
|
||
Molecular orbitals for symmetry species 1 (A1 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 Li :s 0.9978 -0.0156 0.0090 0.0349 0.0432 0.0429 -0.0000
|
||
2 Li :s 0.0077 0.2604 0.0752 0.0117 -0.0284 0.1195 -0.0000
|
||
3 Li :s -0.0013 0.0491 11.0285 20.1395 32.1158 33.1906 -0.0000
|
||
4 Li :s -0.0335 0.3574 -18.6634 -40.1396 -52.6684 -61.1227 0.0000
|
||
5 Li :s 0.0013 0.0118 2.6464 4.4586 5.0418 4.2135 -0.0000
|
||
6 Li :pz -0.0179 0.1149 -0.0392 -0.0043 0.0424 0.0184 -0.0000
|
||
7 Li :pz -0.0270 0.1013 0.2978 -2.1791 2.0731 -3.7534 0.0000
|
||
8 Li :pz -0.0010 0.0486 0.1223 -1.1785 1.7697 -1.1308 0.0000
|
||
9 Li :pz 0.0002 0.0030 -0.5549 1.2408 -1.1450 0.6272 -0.0000
|
||
10 Li :dxx 0.0004 -0.0022 -0.0341 0.0078 -0.0836 -0.1388 -0.4107
|
||
11 Li :dyy 0.0004 -0.0022 -0.0341 0.0078 -0.0836 -0.1388 0.4107
|
||
12 Li :dzz -0.0066 0.0121 0.0238 -0.3019 0.1277 -0.3076 0.0000
|
||
13 Li :dxx 0.0002 -0.0139 0.1183 0.3540 0.0995 1.5074 1.8424
|
||
14 Li :dyy 0.0002 -0.0139 0.1183 0.3540 0.0995 1.5074 -1.8424
|
||
15 Li :dzz 0.0049 -0.0053 -0.0057 0.7408 0.0152 -0.0265 -0.0000
|
||
16 Li :dxx 0.0049 -0.0313 2.0143 4.4810 5.7425 6.7381 -0.9109
|
||
17 Li :dyy 0.0049 -0.0313 2.0143 4.4810 5.7425 6.7381 0.9109
|
||
18 Li :dzz 0.0045 -0.0258 2.1421 4.1620 5.9493 8.0890 -0.0000
|
||
19 Li :fxxz 0.0015 0.0036 -0.0113 0.0926 -0.0703 0.2264 -0.0141
|
||
20 Li :fyyz 0.0015 0.0036 -0.0113 0.0926 -0.0703 0.2264 0.0141
|
||
21 Li :fzzz -0.0009 0.0083 -0.0039 0.0215 -0.0123 0.0281 -0.0000
|
||
22 Li :fxxz 0.0021 -0.0004 -0.0352 0.2175 -0.2032 0.5106 0.0409
|
||
23 Li :fyyz 0.0021 -0.0004 -0.0352 0.2175 -0.2032 0.5106 -0.0409
|
||
24 Li :fzzz 0.0020 0.0007 -0.0189 0.1678 -0.1393 0.4996 -0.0000
|
||
25 Li :g500 0.0004 0.0003 -0.0074 0.0010 -0.0119 -0.0599 -0.1401
|
||
26 Li :g500 0.0007 0.0006 -0.0147 0.0020 -0.0238 -0.1198 0.0000
|
||
27 Li :g500 -0.0001 0.0007 -0.0008 -0.0495 0.0033 -0.0422 -0.1407
|
||
28 Li :g500 0.0004 0.0003 -0.0074 0.0010 -0.0119 -0.0599 0.1401
|
||
29 Li :g500 -0.0001 0.0007 -0.0008 -0.0495 0.0033 -0.0422 0.1407
|
||
30 Li :g500 -0.0008 0.0014 0.0087 -0.0630 0.0275 -0.0086 0.0000
|
||
31 H :s 0.0457 0.8544 -0.1196 -0.0964 0.1160 0.1501 -0.0000
|
||
32 H :s -0.0037 -0.0318 0.0155 -0.0363 0.0405 -0.0373 -0.0000
|
||
33 H :s 0.0200 -0.1594 -0.2284 1.6207 -1.4751 3.5652 -0.0000
|
||
34 H :s -0.0130 -0.0105 -0.4193 1.0859 -1.5040 -2.4341 0.0000
|
||
35 H :pz -0.0011 0.0018 0.0106 -0.0014 0.0199 0.0994 -0.0000
|
||
36 H :pz -0.0033 -0.0201 -0.0372 0.0016 -0.0735 -0.3915 0.0000
|
||
37 H :pz -0.0110 -0.0119 0.0703 -0.3956 0.3739 -0.7252 0.0000
|
||
41 H :dxx 0.0000 0.0014 0.0016 -0.0121 0.0104 -0.0257 0.0014
|
||
42 H :dyy 0.0000 0.0014 0.0016 -0.0121 0.0104 -0.0257 -0.0014
|
||
43 H :dzz 0.0012 0.0066 -0.0010 0.0112 -0.0064 0.0321 -0.0000
|
||
44 H :fxxz 0.0001 0.0013 0.0037 -0.0009 0.0075 0.0357 0.0000
|
||
45 H :fyyz 0.0001 0.0013 0.0037 -0.0009 0.0075 0.0357 -0.0000
|
||
46 H :fzzz -0.0001 0.0006 0.0040 -0.0013 0.0083 0.0350 -0.0000
|
||
|
||
Orbital 8 9 10 11 12
|
||
1 Li :s 0.0695 -0.0206 0.1499 0.0881 -0.0127
|
||
2 Li :s 0.2853 -0.0769 0.1616 0.3380 -0.2049
|
||
3 Li :s 55.9351 -23.0509 42.4322 -48.1742 38.8261
|
||
4 Li :s -95.7757 21.5332 -74.1908 88.4607 -62.0565
|
||
5 Li :s 6.3376 -0.9775 3.1360 -4.5658 2.9747
|
||
6 Li :pz -0.0272 0.1004 0.0751 0.0122 0.0131
|
||
7 Li :pz 1.0130 -6.0013 -12.6757 -2.6470 4.3375
|
||
8 Li :pz -0.0143 -4.9275 1.9114 1.9338 0.9836
|
||
9 Li :pz -0.0717 1.3128 -0.0445 -0.2913 -0.2810
|
||
10 Li :dxx 0.0395 0.1645 0.2320 0.1002 0.4818
|
||
11 Li :dyy 0.0395 0.1645 0.2320 0.1002 0.4818
|
||
12 Li :dzz -0.0493 -0.4446 -2.6638 -1.5671 -0.1096
|
||
13 Li :dxx -0.4039 0.0480 2.1557 0.1323 -3.0316
|
||
14 Li :dyy -0.4039 0.0480 2.1557 0.1323 -3.0316
|
||
15 Li :dzz 0.8869 0.6245 5.8324 5.3454 2.2388
|
||
16 Li :dxx 11.3131 -2.3832 9.6242 -10.6116 8.1586
|
||
17 Li :dyy 11.3131 -2.3832 9.6242 -10.6116 8.1586
|
||
18 Li :dzz 10.3139 -4.1832 11.9747 -10.2978 6.8812
|
||
19 Li :fxxz -0.0749 0.1755 0.8676 0.1960 -0.2189
|
||
20 Li :fyyz -0.0749 0.1755 0.8676 0.1960 -0.2189
|
||
21 Li :fzzz 0.0069 0.0726 -0.0019 -0.0465 -0.0128
|
||
22 Li :fxxz -0.2212 0.5026 2.0958 0.6162 -0.5215
|
||
23 Li :fyyz -0.2212 0.5026 2.0958 0.6162 -0.5215
|
||
24 Li :fzzz -0.2166 0.2344 2.2157 0.6303 -0.5560
|
||
25 Li :g500 0.0370 0.0328 0.0192 0.0237 0.1950
|
||
26 Li :g500 0.0740 0.0656 0.0385 0.0474 0.3900
|
||
27 Li :g500 -0.0076 -0.0380 -0.4188 -0.4020 0.0366
|
||
28 Li :g500 0.0370 0.0328 0.0192 0.0237 0.1950
|
||
29 Li :g500 -0.0076 -0.0380 -0.4188 -0.4020 0.0366
|
||
30 Li :g500 -0.0328 -0.1002 -0.5500 -0.4598 -0.1304
|
||
31 H :s 0.0144 0.2866 -0.1978 0.2429 0.2447
|
||
32 H :s 0.0162 -0.1505 -0.1842 -0.1143 0.0123
|
||
33 H :s -1.4284 3.5644 15.0312 4.4146 -3.5847
|
||
34 H :s 1.8740 9.6942 -21.3388 -10.4019 0.5368
|
||
35 H :pz -0.0296 -0.0944 0.2640 -0.0166 -0.0930
|
||
36 H :pz 0.1132 0.3368 -1.0567 0.0409 0.3736
|
||
37 H :pz 0.2497 -1.0721 -2.9269 -0.8281 0.7688
|
||
40 H :dzz 0.0008 -0.0015 -0.0109 0.0007 0.0042
|
||
41 H :dxx 0.0088 -0.0300 -0.0894 -0.0235 0.0203
|
||
42 H :dyy 0.0088 -0.0300 -0.0894 -0.0235 0.0203
|
||
43 H :dzz -0.0049 0.0238 0.0802 -0.0010 -0.0290
|
||
44 H :fxxz -0.0107 -0.0345 0.0968 -0.0041 -0.0329
|
||
45 H :fyyz -0.0107 -0.0345 0.0968 -0.0041 -0.0329
|
||
46 H :fzzz -0.0101 -0.0367 0.0923 -0.0076 -0.0335
|
||
|
||
Molecular orbitals for symmetry species 2 (B1 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 Li :px 0.0171 -0.0674 -0.0250 0.1022 -0.0137 0.0000 0.0397
|
||
2 Li :px 0.1596 0.2528 0.0000 1.5261 0.0463 -0.0000 0.4139
|
||
3 Li :px -0.5194 -2.1485 -0.3045 -2.8164 0.1270 0.0000 0.0905
|
||
4 Li :px 1.2586 1.3089 0.1210 0.9671 -0.0351 0.0000 -0.0289
|
||
5 Li :dxz -0.0868 0.0937 -0.8088 0.0397 1.5705 -0.0000 -0.9877
|
||
6 Li :dxz 0.3556 -0.4788 3.6501 -0.4625 -7.0751 0.0000 4.9413
|
||
7 Li :dxz -0.1756 0.3305 -1.7763 0.0603 1.5092 -0.0000 -1.0015
|
||
8 Li :fxxx -0.0078 -0.0259 0.0028 -0.0647 0.0471 0.0826 0.0662
|
||
9 Li :fxyy -0.0078 -0.0259 0.0028 -0.0647 0.0471 -0.2477 0.0662
|
||
10 Li :fxzz -0.0151 -0.0389 -0.0258 -0.1154 -0.0991 -0.0000 -0.1550
|
||
11 Li :fxxx 0.0255 0.0729 -0.0138 0.2067 -0.1554 -0.2634 -0.2300
|
||
12 Li :fxyy 0.0255 0.0729 -0.0138 0.2067 -0.1554 0.7902 -0.2300
|
||
13 Li :fxzz 0.0281 0.0621 0.0832 0.2416 0.5621 0.0000 0.6871
|
||
14 Li :g500 -0.0275 0.0375 -0.2750 0.0323 0.5579 0.0067 -0.3336
|
||
15 Li :g500 -0.0275 0.0375 -0.2750 0.0323 0.5579 -0.0202 -0.3336
|
||
16 Li :g500 -0.0298 0.0316 -0.2743 0.0189 0.5749 -0.0000 -0.3183
|
||
17 H :px -0.0059 -0.0051 -0.0508 -0.0314 -0.1862 -0.0000 -0.3431
|
||
18 H :px 0.0241 0.0111 0.1775 0.1289 0.6966 0.0000 1.3112
|
||
19 H :px 0.0170 0.0362 -0.0918 0.0883 -0.5525 0.0000 -0.8242
|
||
21 H :dxz -0.0024 -0.0059 0.0010 -0.0205 -0.0326 -0.0000 -0.0250
|
||
22 H :fxxx -0.0024 -0.0015 -0.0187 -0.0123 -0.0683 -0.0006 -0.1294
|
||
23 H :fxyy -0.0024 -0.0015 -0.0187 -0.0123 -0.0683 0.0019 -0.1294
|
||
24 H :fxzz -0.0026 -0.0021 -0.0193 -0.0136 -0.0667 -0.0000 -0.1276
|
||
|
||
Orbital 8 9 10
|
||
1 Li :px 0.3297 0.0376 -0.0278
|
||
2 Li :px 0.0998 -0.0272 -2.6680
|
||
3 Li :px 2.3578 0.0592 -0.0645
|
||
4 Li :px -0.6357 -0.0121 0.0121
|
||
5 Li :dxz 0.0267 3.0784 -0.8171
|
||
6 Li :dxz 0.0528 -11.6402 0.9682
|
||
7 Li :dxz 0.0203 1.4568 -0.0988
|
||
8 Li :fxxx 0.1474 0.0093 0.0041
|
||
9 Li :fxyy 0.1474 0.0093 0.0041
|
||
10 Li :fxzz 0.2624 -0.0684 -0.0467
|
||
11 Li :fxxx -0.4980 -0.0149 0.3203
|
||
12 Li :fxyy -0.4980 -0.0149 0.3203
|
||
13 Li :fxzz -0.5435 -0.0059 -0.3468
|
||
14 Li :g500 -0.0216 1.0622 -0.3305
|
||
15 Li :g500 -0.0216 1.0622 -0.3305
|
||
16 Li :g500 0.0153 1.1052 -0.2045
|
||
17 H :px 0.0802 0.1300 1.1699
|
||
18 H :px -0.2832 -0.4312 -4.3676
|
||
19 H :px -0.1642 0.1769 3.9513
|
||
20 H :dxz -0.0076 0.0025 0.0124
|
||
21 H :dxz 0.0350 -0.0431 -0.0708
|
||
22 H :fxxx 0.0289 0.0462 0.4295
|
||
23 H :fxyy 0.0289 0.0462 0.4295
|
||
24 H :fxzz 0.0327 0.0519 0.4331
|
||
|
||
Molecular orbitals for symmetry species 3 (B2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 Li :py 0.0171 -0.0674 -0.0250 0.1022 -0.0137 0.0000 0.0397
|
||
2 Li :py 0.1596 0.2528 0.0000 1.5261 0.0463 0.0000 0.4139
|
||
3 Li :py -0.5194 -2.1485 -0.3045 -2.8164 0.1270 -0.0000 0.0905
|
||
4 Li :py 1.2586 1.3089 0.1210 0.9671 -0.0351 0.0000 -0.0289
|
||
5 Li :dyz -0.0868 0.0937 -0.8088 0.0397 1.5705 -0.0000 -0.9877
|
||
6 Li :dyz 0.3556 -0.4788 3.6501 -0.4625 -7.0751 0.0000 4.9413
|
||
7 Li :dyz -0.1756 0.3305 -1.7763 0.0603 1.5092 0.0000 -1.0015
|
||
8 Li :fxxy -0.0078 -0.0259 0.0028 -0.0647 0.0471 -0.2477 0.0662
|
||
9 Li :fyyy -0.0078 -0.0259 0.0028 -0.0647 0.0471 0.0826 0.0662
|
||
10 Li :fyzz -0.0151 -0.0389 -0.0258 -0.1154 -0.0991 -0.0000 -0.1550
|
||
11 Li :fxxy 0.0255 0.0729 -0.0138 0.2067 -0.1554 0.7902 -0.2300
|
||
12 Li :fyyy 0.0255 0.0729 -0.0138 0.2067 -0.1554 -0.2634 -0.2300
|
||
13 Li :fyzz 0.0281 0.0621 0.0832 0.2416 0.5621 0.0000 0.6871
|
||
14 Li :g500 -0.0275 0.0375 -0.2750 0.0323 0.5579 -0.0202 -0.3336
|
||
15 Li :g500 -0.0275 0.0375 -0.2750 0.0323 0.5579 0.0067 -0.3336
|
||
16 Li :g500 -0.0298 0.0316 -0.2743 0.0189 0.5749 -0.0000 -0.3183
|
||
17 H :py -0.0059 -0.0051 -0.0508 -0.0314 -0.1862 -0.0000 -0.3431
|
||
18 H :py 0.0241 0.0111 0.1775 0.1289 0.6966 0.0000 1.3112
|
||
19 H :py 0.0170 0.0362 -0.0918 0.0883 -0.5525 -0.0000 -0.8242
|
||
21 H :dyz -0.0024 -0.0059 0.0010 -0.0205 -0.0326 -0.0000 -0.0250
|
||
22 H :fxxy -0.0024 -0.0015 -0.0187 -0.0123 -0.0683 0.0019 -0.1294
|
||
23 H :fyyy -0.0024 -0.0015 -0.0187 -0.0123 -0.0683 -0.0006 -0.1294
|
||
24 H :fyzz -0.0026 -0.0021 -0.0193 -0.0136 -0.0667 -0.0000 -0.1276
|
||
|
||
Orbital 8 9 10
|
||
1 Li :py 0.3297 0.0376 -0.0278
|
||
2 Li :py 0.0998 -0.0272 -2.6680
|
||
3 Li :py 2.3578 0.0592 -0.0645
|
||
4 Li :py -0.6357 -0.0121 0.0121
|
||
5 Li :dyz 0.0267 3.0784 -0.8171
|
||
6 Li :dyz 0.0528 -11.6402 0.9682
|
||
7 Li :dyz 0.0203 1.4568 -0.0988
|
||
8 Li :fxxy 0.1474 0.0093 0.0041
|
||
9 Li :fyyy 0.1474 0.0093 0.0041
|
||
10 Li :fyzz 0.2624 -0.0684 -0.0467
|
||
11 Li :fxxy -0.4980 -0.0149 0.3203
|
||
12 Li :fyyy -0.4980 -0.0149 0.3203
|
||
13 Li :fyzz -0.5435 -0.0059 -0.3468
|
||
14 Li :g500 -0.0216 1.0622 -0.3305
|
||
15 Li :g500 -0.0216 1.0622 -0.3305
|
||
16 Li :g500 0.0153 1.1052 -0.2045
|
||
17 H :py 0.0802 0.1300 1.1699
|
||
18 H :py -0.2832 -0.4312 -4.3676
|
||
19 H :py -0.1642 0.1769 3.9513
|
||
20 H :dyz -0.0076 0.0025 0.0124
|
||
21 H :dyz 0.0350 -0.0431 -0.0708
|
||
22 H :fxxy 0.0289 0.0462 0.4295
|
||
23 H :fyyy 0.0289 0.0462 0.4295
|
||
24 H :fyzz 0.0327 0.0519 0.4331
|
||
|
||
Molecular orbitals for symmetry species 4 (A2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 Li :dxy -0.8214 -1.6659 -0.8825 3.0824 0.0031 0.0000 0.2787
|
||
2 Li :dxy 3.6849 7.7182 4.0768 -11.4923 0.2196 -0.0000 -0.8630
|
||
3 Li :dxy -1.8219 -1.6310 -0.7925 1.4360 -0.0279 0.0000 0.0910
|
||
4 Li :fxyz -0.0282 0.1853 -0.4003 -0.1427 -0.0512 0.0000 1.6581
|
||
5 Li :fxyz 0.0818 -0.6280 1.1405 0.0812 0.1226 -0.0000 -1.0337
|
||
6 Li :g500 -0.2803 -0.5847 -0.2992 1.0740 -0.1365 0.2887 0.0687
|
||
7 Li :g500 -0.2803 -0.5847 -0.2992 1.0740 -0.1365 -0.2887 0.0687
|
||
8 Li :g500 -0.2814 -0.5645 -0.3497 1.0814 0.6827 0.0000 0.1792
|
||
9 H :dxy -0.0007 0.0019 -0.0053 0.0017 0.0300 0.0000 0.0188
|
||
10 H :dxy 0.0028 -0.0164 0.0459 0.0005 -0.2080 0.0000 -0.1264
|
||
11 H :fxyz 0.0000 0.0052 -0.0082 -0.0043 0.0112 -0.0000 0.0200
|
||
|
||
Orbital 8 9 10
|
||
1 Li :dxy -0.8162 0.4971 0.1110
|
||
2 Li :dxy 9.8917 -0.3080 0.8116
|
||
3 Li :dxy -0.9544 0.0244 -0.0716
|
||
4 Li :fxyz -0.0072 0.8706 0.2570
|
||
5 Li :fxyz -0.0033 -0.2707 -0.1642
|
||
6 Li :g500 -1.0925 -0.0215 -0.1008
|
||
7 Li :g500 -1.0925 -0.0215 -0.1008
|
||
8 Li :g500 -1.1000 0.3853 -0.0798
|
||
9 H :dxy -0.0027 0.1636 -0.0795
|
||
10 H :dxy 0.0197 -1.5617 -0.1085
|
||
11 H :fxyz 0.0087 -0.0008 1.0240
|
||
|
||
Total CPU time used in SIRIUS : 1.37 seconds
|
||
Total wall time used in SIRIUS : 0.42 seconds
|
||
|
||
|
||
Date and time (Linux) : Sat Jan 18 07:26:55 2020
|
||
Host name : nazare106
|
||
|
||
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 -2.4191
|
||
In total frozen-core per symmetry-class: 1 0 0 0
|
||
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 44
|
||
Number of t2 amplitudes : 1656
|
||
Total number of amplitudes in ccsd : 1700
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -7.9616159749154569
|
||
Iter. 1: Coupled cluster CC2 energy : -7.9616135770820682
|
||
Iter. 2: Coupled cluster CC2 energy : -7.9616731302258037
|
||
Iter. 3: Coupled cluster CC2 energy : -7.9616752313794672
|
||
Iter. 4: Coupled cluster CC2 energy : -7.9616741505048738
|
||
Iter. 5: Coupled cluster CC2 energy : -7.9616743658787046
|
||
Iter. 6: Coupled cluster CC2 energy : -7.9616744154520909
|
||
Iter. 7: Coupled cluster CC2 energy : -7.9616744070600323
|
||
|
||
CC2 energy converged to within 0.10D-07 is -7.961674407060
|
||
Final 2-norm of the CC vector function: 1.63897417D-06
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -7.9313447491
|
||
|
||
Total MP2 energy: -7.9616159749
|
||
|
||
Total CC2 energy: -7.9616744071
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 1700
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 1
|
||
Start vector guessed from diagonal
|
||
... selected element no. 2
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1572876230 4.2800139403
|
||
2 0.2426503070 6.6028507313
|
||
3 0.2598432616 7.0706948247
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.804386784082806
|
||
@@ 1 2 -7.719024100101755
|
||
@@ 1 3 -7.701831145498201
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.2800 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3484 %
|
||
|
||
Double Excitation Contribution : 3.6516 %
|
||
|
||
||T1||/||T2|| : 5.1366
|
||
|
||
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 | | 0.822456 |
|
||
| 1 1 | 3 1 | 3 | | -0.485403 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.063179 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.086353 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.060599 |
|
||
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.061951 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.045743 |
|
||
| 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | 0.039441 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9668
|
||
|
||
Printed all single excitations greater than 0.196314
|
||
|
||
Printed all double excitations greater than 0.038219
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6029 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7505 %
|
||
|
||
Double Excitation Contribution : 4.2495 %
|
||
|
||
||T1||/||T2|| : 4.7468
|
||
|
||
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 | | 0.198082 |
|
||
| 1 1 | 2 1 | 2 | | 0.897841 |
|
||
| 1 1 | 6 1 | 6 | | -0.214492 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.081165 |
|
||
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.059057 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.044723 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.077849 |
|
||
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.084997 |
|
||
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.062085 |
|
||
| 1 1 1 1 | 12 2 1 1 | 12 2 | 68 | 0.044341 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9605
|
||
|
||
Printed all single excitations greater than 0.195704
|
||
|
||
Printed all double excitations greater than 0.041229
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0707 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0385 %
|
||
|
||
Double Excitation Contribution : 3.9615 %
|
||
|
||
||T1||/||T2|| : 4.9237
|
||
|
||
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 | | 0.490729 |
|
||
| 1 1 | 2 1 | 2 | | -0.278960 |
|
||
| 1 1 | 3 1 | 3 | | 0.754492 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.050170 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.048696 |
|
||
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.040595 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.041661 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.062143 |
|
||
| 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | 0.051348 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.062607 |
|
||
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | 0.070255 |
|
||
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.046170 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9558
|
||
|
||
Printed all single excitations greater than 0.195998
|
||
|
||
Printed all double excitations greater than 0.039807
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3356
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 1
|
||
Start vector guessed from diagonal
|
||
... selected element no. 2
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1390067659 3.7825665152
|
||
2 0.2263110195 6.1582361013
|
||
3 0.2552756817 6.9464046536
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.822667641142858
|
||
@@ 1 2 -7.735363387604835
|
||
@@ 1 3 -7.706398725381933
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7826 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5072 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.4928 %
|
||
|
||
||T1||/||T2|| : 14.2098
|
||
|
||
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 | | 0.779881 |
|
||
| 1 1 | 3 1 | 3 | | -0.516160 |
|
||
| 1 1 | 7 1 | 7 | | -0.208186 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.017185 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.025986 |
|
||
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.023671 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.021679 |
|
||
| 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | 0.018278 |
|
||
| 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | 0.014599 |
|
||
| 1 1 1 1 | 16 1 1 1 | 16 1 | (-) 121 | 0.017333 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.014057 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9597
|
||
|
||
|
||
Printed all single excitations greater than 0.199507
|
||
|
||
|
||
Printed all double excitations greater than 0.014040
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.1582 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2632 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.7368 %
|
||
|
||
||T1||/||T2|| : 11.6067
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 1 | 2 | | 0.850503 |
|
||
| 1 1 | 4 1 | 4 | | -0.284630 |
|
||
| 1 1 | 6 1 | 6 | | -0.221420 |
|
||
| 1 1 | 7 1 | 7 | | -0.281146 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.035186 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.025838 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.027103 |
|
||
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | 0.030975 |
|
||
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.028098 |
|
||
| 1 1 1 1 | 12 2 1 1 | 12 2 | (-) 68 | 0.021279 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9681
|
||
|
||
|
||
Printed all single excitations greater than 0.199262
|
||
|
||
|
||
Printed all double excitations greater than 0.017168
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9464 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8813 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.1187 %
|
||
|
||
||T1||/||T2|| : 9.4015
|
||
|
||
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 | | 0.590108 |
|
||
| 1 1 | 3 1 | 3 | | 0.721924 |
|
||
| 1 1 | 6 1 | 6 | | -0.242321 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.052688 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.030729 |
|
||
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.034683 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.022784 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.024998 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.028202 |
|
||
| 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | 0.024702 |
|
||
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.023325 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9675
|
||
|
||
|
||
Printed all single excitations greater than 0.198878
|
||
|
||
|
||
Printed all double excitations greater than 0.021154
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1344
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 1
|
||
Start vector guessed from diagonal
|
||
... selected element no. 2
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1940099431 5.2792791026
|
||
2 0.2728096628 7.4235285509
|
||
3 0.3200133458 8.7080061039
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.767664463948820
|
||
@@ 2 2 -7.688864744250848
|
||
@@ 2 3 -7.641661061295972
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.2793 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6634 %
|
||
|
||
Double Excitation Contribution : 4.3366 %
|
||
|
||
||T1||/||T2|| : 4.6968
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.748290 |
|
||
| 2 1 | 2 1 | 2 | | -0.574961 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.063982 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.044191 |
|
||
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.052576 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.065193 |
|
||
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.060635 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.047973 |
|
||
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.048132 |
|
||
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.046964 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9561
|
||
|
||
Printed all single excitations greater than 0.195615
|
||
|
||
Printed all double excitations greater than 0.041649
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4235 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6122 %
|
||
|
||
Double Excitation Contribution : 4.3878 %
|
||
|
||
||T1||/||T2|| : 4.6680
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.617751 |
|
||
| 2 1 | 2 1 | 2 | | 0.705088 |
|
||
| 2 1 | 4 1 | 4 | | -0.262253 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.057122 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.052285 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.058145 |
|
||
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.060205 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.046332 |
|
||
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.053122 |
|
||
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.052047 |
|
||
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.055098 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.056354 |
|
||
| 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.043484 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9881
|
||
|
||
Printed all single excitations greater than 0.195563
|
||
|
||
Printed all double excitations greater than 0.041894
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7080 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9229 %
|
||
|
||
Double Excitation Contribution : 4.0771 %
|
||
|
||
||T1||/||T2|| : 4.8505
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 3 1 | 3 | | 0.948338 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.060665 |
|
||
| 2 1 1 1 | 18 4 1 1 | 18 4 | 90 | -0.056835 |
|
||
| 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.052146 |
|
||
| 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.074083 |
|
||
| 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.085748 |
|
||
| 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.062463 |
|
||
| 2 1 1 1 | 4 5 1 1 | 4 5 | 100 | 0.050704 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9635
|
||
|
||
Printed all single excitations greater than 0.195880
|
||
|
||
Printed all double excitations greater than 0.040384
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2664
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 1
|
||
Start vector guessed from diagonal
|
||
... selected element no. 2
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1722158559 4.6862318222
|
||
2 0.2645512306 7.1988051784
|
||
3 0.3102036651 8.4410711148
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.789458551151114
|
||
@@ 2 2 -7.697123176483480
|
||
@@ 2 3 -7.651470741944249
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.6862 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4744 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.5256 %
|
||
|
||
||T1||/||T2|| : 13.7566
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.640484 |
|
||
| 2 1 | 2 1 | 2 | | -0.628509 |
|
||
| 2 1 | 3 1 | 3 | | -0.311294 |
|
||
| 2 1 | 4 1 | 4 | | 0.261358 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.019099 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.015380 |
|
||
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.016663 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.021148 |
|
||
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.022753 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.018235 |
|
||
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.015462 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.016688 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9865
|
||
|
||
|
||
Printed all single excitations greater than 0.199474
|
||
|
||
|
||
Printed all double excitations greater than 0.014500
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1988 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9521 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.0479 %
|
||
|
||
||T1||/||T2|| : 9.7172
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.753793 |
|
||
| 2 1 | 2 1 | 2 | | 0.535822 |
|
||
| 2 1 | 3 1 | 3 | | 0.202529 |
|
||
| 2 1 | 4 1 | 4 | | -0.275623 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.032917 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.025384 |
|
||
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.029281 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.035005 |
|
||
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.037264 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.028789 |
|
||
| 2 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | -0.020520 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9893
|
||
|
||
|
||
Printed all single excitations greater than 0.198949
|
||
|
||
|
||
Printed all double excitations greater than 0.020474
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4411 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1580 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.8420 %
|
||
|
||
||T1||/||T2|| : 10.8517
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 1 | 2 | | -0.404040 |
|
||
| 2 1 | 3 1 | 3 | | 0.885065 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.019692 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.020154 |
|
||
| 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.030886 |
|
||
| 2 1 1 1 | 18 4 1 1 | 18 4 | (-) 90 | 0.019992 |
|
||
| 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.026345 |
|
||
| 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.029846 |
|
||
| 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.029665 |
|
||
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.027069 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9757
|
||
|
||
|
||
Printed all single excitations greater than 0.199156
|
||
|
||
|
||
Printed all double excitations greater than 0.018353
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1344
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 1
|
||
Start vector guessed from diagonal
|
||
... selected element no. 2
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1940099431 5.2792791026
|
||
2 0.2728096628 7.4235285509
|
||
3 0.3200133458 8.7080061039
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.767664463948818
|
||
@@ 3 2 -7.688864744250846
|
||
@@ 3 3 -7.641661061295978
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.2793 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6634 %
|
||
|
||
Double Excitation Contribution : 4.3366 %
|
||
|
||
||T1||/||T2|| : 4.6968
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.748290 |
|
||
| 3 1 | 2 1 | 2 | | -0.574961 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.063982 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.044191 |
|
||
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.052576 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.065193 |
|
||
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.060635 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.047973 |
|
||
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.048132 |
|
||
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.046964 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9561
|
||
|
||
Printed all single excitations greater than 0.195615
|
||
|
||
Printed all double excitations greater than 0.041649
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4235 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6122 %
|
||
|
||
Double Excitation Contribution : 4.3878 %
|
||
|
||
||T1||/||T2|| : 4.6680
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.617751 |
|
||
| 3 1 | 2 1 | 2 | | 0.705088 |
|
||
| 3 1 | 4 1 | 4 | | -0.262253 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.057122 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.052285 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.058145 |
|
||
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.060205 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.046332 |
|
||
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.053122 |
|
||
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.052047 |
|
||
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.055098 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.056354 |
|
||
| 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.043484 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9881
|
||
|
||
Printed all single excitations greater than 0.195563
|
||
|
||
Printed all double excitations greater than 0.041894
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7080 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9229 %
|
||
|
||
Double Excitation Contribution : 4.0771 %
|
||
|
||
||T1||/||T2|| : 4.8505
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 3 1 | 3 | | 0.948338 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.060665 |
|
||
| 3 1 1 1 | 18 4 1 1 | 18 4 | 90 | -0.056835 |
|
||
| 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.052146 |
|
||
| 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.074083 |
|
||
| 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.085748 |
|
||
| 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.062463 |
|
||
| 3 1 1 1 | 4 5 1 1 | 4 5 | 100 | 0.050704 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9635
|
||
|
||
Printed all single excitations greater than 0.195880
|
||
|
||
Printed all double excitations greater than 0.040384
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2664
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 1
|
||
Start vector guessed from diagonal
|
||
... selected element no. 2
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1722158559 4.6862318222
|
||
2 0.2645512306 7.1988051784
|
||
3 0.3102036651 8.4410711148
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.789458551151115
|
||
@@ 3 2 -7.697123176483480
|
||
@@ 3 3 -7.651470741944252
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.6862 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4744 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.5256 %
|
||
|
||
||T1||/||T2|| : 13.7566
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.640484 |
|
||
| 3 1 | 2 1 | 2 | | -0.628509 |
|
||
| 3 1 | 3 1 | 3 | | -0.311294 |
|
||
| 3 1 | 4 1 | 4 | | 0.261358 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.019099 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.015380 |
|
||
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.016663 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.021148 |
|
||
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.022753 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.018235 |
|
||
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.015462 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.016688 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9865
|
||
|
||
|
||
Printed all single excitations greater than 0.199474
|
||
|
||
|
||
Printed all double excitations greater than 0.014500
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1988 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9521 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.0479 %
|
||
|
||
||T1||/||T2|| : 9.7172
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.753793 |
|
||
| 3 1 | 2 1 | 2 | | 0.535822 |
|
||
| 3 1 | 3 1 | 3 | | 0.202529 |
|
||
| 3 1 | 4 1 | 4 | | -0.275623 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.032917 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.025384 |
|
||
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.029281 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.035005 |
|
||
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.037264 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.028789 |
|
||
| 3 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | -0.020520 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9893
|
||
|
||
|
||
Printed all single excitations greater than 0.198949
|
||
|
||
|
||
Printed all double excitations greater than 0.020474
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4411 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1580 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.8420 %
|
||
|
||
||T1||/||T2|| : 10.8517
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 1 | 2 | | -0.404040 |
|
||
| 3 1 | 3 1 | 3 | | 0.885065 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.019692 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.020154 |
|
||
| 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.030886 |
|
||
| 3 1 1 1 | 18 4 1 1 | 18 4 | (-) 90 | 0.019992 |
|
||
| 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.026345 |
|
||
| 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.029846 |
|
||
| 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.029665 |
|
||
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.027069 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9757
|
||
|
||
|
||
Printed all single excitations greater than 0.199156
|
||
|
||
|
||
Printed all double excitations greater than 0.018353
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1071
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 1
|
||
Start vector guessed from diagonal
|
||
... selected element no. 12
|
||
Start vector guessed from diagonal
|
||
... selected element no. 13
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3169894955 8.6257229525
|
||
2 0.5768258250 15.6962291468
|
||
3 0.5994316012 16.3113636087
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.644684911561932
|
||
@@ 4 2 -7.384848582043152
|
||
@@ 4 3 -7.362242805830153
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6257 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6418 %
|
||
|
||
Double Excitation Contribution : 4.3582 %
|
||
|
||
||T1||/||T2|| : 4.6846
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.966976 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.076041 |
|
||
| 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | -0.055057 |
|
||
| 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | 0.063585 |
|
||
| 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.082808 |
|
||
| 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | 0.076322 |
|
||
| 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.062125 |
|
||
| 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | 0.043805 |
|
||
| 4 1 1 1 | 1 2 1 1 | 1 2 | 588 | 0.044716 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9841
|
||
|
||
Printed all single excitations greater than 0.195593
|
||
|
||
Printed all double excitations greater than 0.041752
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6962 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2024 %
|
||
|
||
Double Excitation Contribution : 4.7976 %
|
||
|
||
||T1||/||T2|| : 4.4546
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 2 1 | 2 | | 0.791651 |
|
||
| 4 1 | 3 1 | 3 | | 0.544985 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.044438 |
|
||
| 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | -0.057139 |
|
||
| 4 1 1 1 | 3 5 1 1 | 3 5 | 623 | 0.051260 |
|
||
| 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | 0.059073 |
|
||
| 4 1 1 1 | 7 5 1 1 | 7 5 | 627 | 0.056374 |
|
||
| 4 1 1 1 | 9 5 1 1 | 9 5 | 629 | 0.043812 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9696
|
||
|
||
Printed all single excitations greater than 0.195143
|
||
|
||
Printed all double excitations greater than 0.043807
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3114 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7768 %
|
||
|
||
Double Excitation Contribution : 4.2232 %
|
||
|
||
||T1||/||T2|| : 4.7622
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 2 1 | 2 | | -0.561897 |
|
||
| 4 1 | 3 1 | 3 | | 0.797258 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | 0.046062 |
|
||
| 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | -0.042847 |
|
||
| 4 1 1 1 | 7 5 1 1 | 7 5 | 627 | -0.042516 |
|
||
| 4 1 1 1 | 1 9 1 1 | 1 9 | 665 | -0.045838 |
|
||
| 4 1 1 1 | 4 9 1 1 | 4 9 | 668 | 0.054961 |
|
||
| 4 1 1 1 | 7 9 1 1 | 7 9 | 671 | 0.058945 |
|
||
| 4 1 1 1 | 9 9 1 1 | 9 9 | 673 | 0.046333 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9838
|
||
|
||
Printed all single excitations greater than 0.195731
|
||
|
||
Printed all double excitations greater than 0.041101
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2131
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 1
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3178256628 8.6484762225
|
||
2 0.5762985445 15.6818811144
|
||
3 0.5984609479 16.2849507891
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.643848744248895
|
||
@@ 4 2 -7.385375862546075
|
||
@@ 4 3 -7.363213459117650
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6485 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1182 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.8818 %
|
||
|
||
||T1||/||T2|| : 10.6018
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.983335 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.033890 |
|
||
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | 0.025681 |
|
||
| 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | -0.029201 |
|
||
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.036173 |
|
||
| 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | -0.038075 |
|
||
| 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.030017 |
|
||
| 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | -0.022120 |
|
||
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 588 | -0.022195 |
|
||
| 4 1 1 1 | 5 2 1 1 | 5 2 | (-) 592 | -0.020167 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9872
|
||
|
||
|
||
Printed all single excitations greater than 0.199116
|
||
|
||
|
||
Printed all double excitations greater than 0.018781
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6819 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2259 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.7741 %
|
||
|
||
||T1||/||T2|| : 11.3221
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 2 1 | 2 | | -0.740485 |
|
||
| 4 1 | 3 1 | 3 | | -0.642262 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.024123 |
|
||
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | 0.020665 |
|
||
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.025924 |
|
||
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.024677 |
|
||
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.019733 |
|
||
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | 0.018616 |
|
||
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.018911 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9819
|
||
|
||
|
||
Printed all single excitations greater than 0.199224
|
||
|
||
|
||
Printed all double excitations greater than 0.017596
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.2850 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2071 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.7929 %
|
||
|
||
||T1||/||T2|| : 11.1859
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 2 1 | 2 | | -0.652767 |
|
||
| 4 1 | 3 1 | 3 | | 0.748122 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.023228 |
|
||
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | 0.020016 |
|
||
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.024839 |
|
||
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.024050 |
|
||
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.019076 |
|
||
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.021806 |
|
||
| 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | -0.019181 |
|
||
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.022538 |
|
||
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | -0.023741 |
|
||
| 4 1 1 1 | 9 9 1 1 | 9 9 | (-) 673 | -0.020242 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9953
|
||
|
||
|
||
Printed all single excitations greater than 0.199206
|
||
|
||
|
||
Printed all double excitations greater than 0.017809
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 44
|
||
Number of t2 amplitudes : 1656
|
||
Total number of amplitudes in ccsd : 1700
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -7.9616744070600323
|
||
Iter. 1: Coupled cluster CCSD energy : -7.9665533411209104
|
||
Iter. 2: Coupled cluster CCSD energy : -7.9692156514219192
|
||
Iter. 3: Coupled cluster CCSD energy : -7.9692803953222224
|
||
Iter. 4: Coupled cluster CCSD energy : -7.9693115419427309
|
||
Iter. 5: Coupled cluster CCSD energy : -7.9693186245968963
|
||
Iter. 6: Coupled cluster CCSD energy : -7.9693182449226105
|
||
Iter. 7: Coupled cluster CCSD energy : -7.9693185465436711
|
||
Iter. 8: Coupled cluster CCSD energy : -7.9693195627596589
|
||
Iter. 9: Coupled cluster CCSD energy : -7.9693195066583495
|
||
Iter. 10: Coupled cluster CCSD energy : -7.9693194819929074
|
||
Iter. 11: Coupled cluster CCSD energy : -7.9693194794873445
|
||
|
||
CCSD energy converged to within 0.10D-07 is -7.969319479487
|
||
Final 2-norm of the CC vector function: 1.21732831D-06
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -7.9313447491
|
||
|
||
Total RSTAR energy: -7.9616744071
|
||
|
||
Total CCSD energy: -7.9693194795
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 1700
|
||
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 0.1483181246 4.0359414750
|
||
2 0.2351989937 6.4000901834
|
||
3 0.2539231642 6.9096007800
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.821001354841711
|
||
@@ 1 2 -7.734120485784985
|
||
@@ 1 3 -7.715396315318898
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.0359 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.5206 %
|
||
|
||
Double Excitation Contribution : 8.4794 %
|
||
|
||
||T1||/||T2|| : 3.2853
|
||
|
||
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 | | 0.796324 |
|
||
| 1 1 | 3 1 | 3 | | -0.479859 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.076781 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.117660 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.085188 |
|
||
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.101440 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.066945 |
|
||
| 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | 0.070144 |
|
||
| 1 1 1 1 | 12 1 1 1 | 12 1 | 67 | 0.061564 |
|
||
| 1 1 1 1 | 16 1 1 1 | 16 1 | 121 | 0.064006 |
|
||
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.059735 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9605
|
||
|
||
Printed all single excitations greater than 0.191333
|
||
|
||
Printed all double excitations greater than 0.058239
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.4001 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.4684 %
|
||
|
||
Double Excitation Contribution : 8.5316 %
|
||
|
||
||T1||/||T2|| : 3.2743
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 1 | 2 | | 0.883817 |
|
||
| 1 1 | 6 1 | 6 | | -0.213407 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.097261 |
|
||
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.062548 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.070340 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.101052 |
|
||
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.122619 |
|
||
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.090488 |
|
||
| 1 1 1 1 | 10 2 1 1 | 10 2 | 47 | 0.061791 |
|
||
| 1 1 1 1 | 12 2 1 1 | 12 2 | 68 | 0.080415 |
|
||
| 1 1 1 1 | 16 2 1 1 | 16 2 | 122 | 0.063154 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9448
|
||
|
||
Printed all single excitations greater than 0.191278
|
||
|
||
Printed all double excitations greater than 0.058418
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9096 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.4123 %
|
||
|
||
Double Excitation Contribution : 7.5877 %
|
||
|
||
||T1||/||T2|| : 3.4899
|
||
|
||
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 | | 0.504828 |
|
||
| 1 1 | 2 1 | 2 | | -0.233870 |
|
||
| 1 1 | 3 1 | 3 | | 0.735081 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.070405 |
|
||
| 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | 0.066581 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.077979 |
|
||
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | 0.105006 |
|
||
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.065264 |
|
||
| 1 1 1 1 | 10 3 1 1 | 10 3 | 48 | 0.062915 |
|
||
| 1 1 1 1 | 12 3 1 1 | 12 3 | 69 | 0.060350 |
|
||
| 1 1 1 1 | 16 3 1 1 | 16 3 | 123 | 0.057484 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9442
|
||
|
||
Printed all single excitations greater than 0.192263
|
||
|
||
Printed all double excitations greater than 0.055091
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3356
|
||
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 0.1356972944 3.6925112143
|
||
2 0.2214606499 6.0262508320
|
||
3 0.2500476790 6.8041434634
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.833622185083119
|
||
@@ 1 2 -7.747858829580902
|
||
@@ 1 3 -7.719271800511284
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.6925 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7940 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.2060 %
|
||
|
||
||T1||/||T2|| : 9.0507
|
||
|
||
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 | | 0.785788 |
|
||
| 1 1 | 3 1 | 3 | | -0.515511 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.023267 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.035016 |
|
||
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.037553 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.033369 |
|
||
| 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | 0.028005 |
|
||
| 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | 0.027353 |
|
||
| 1 1 1 1 | 16 1 1 1 | 16 1 | (-) 121 | 0.030274 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9434
|
||
|
||
|
||
Printed all single excitations greater than 0.198790
|
||
|
||
|
||
Printed all double excitations greater than 0.021964
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0263 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3344 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.6656 %
|
||
|
||
||T1||/||T2|| : 7.6837
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 1 | 2 | | 0.860357 |
|
||
| 1 1 | 4 1 | 4 | | -0.278309 |
|
||
| 1 1 | 6 1 | 6 | | -0.223293 |
|
||
| 1 1 | 7 1 | 7 | | -0.273550 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.044495 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.039756 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.034774 |
|
||
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | 0.046294 |
|
||
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.038679 |
|
||
| 1 1 1 1 | 10 2 1 1 | 10 2 | (-) 47 | 0.029988 |
|
||
| 1 1 1 1 | 12 2 1 1 | 12 2 | (-) 68 | 0.037169 |
|
||
| 1 1 1 1 | 15 2 1 1 | 15 2 | (-) 107 | 0.026916 |
|
||
| 1 1 1 1 | 16 2 1 1 | 16 2 | (-) 122 | 0.030255 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9771
|
||
|
||
|
||
Printed all single excitations greater than 0.198327
|
||
|
||
|
||
Printed all double excitations greater than 0.025811
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8041 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9191 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.0809 %
|
||
|
||
||T1||/||T2|| : 6.8597
|
||
|
||
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 | | 0.585189 |
|
||
| 1 1 | 3 1 | 3 | | 0.722220 |
|
||
| 1 1 | 6 1 | 6 | | -0.237716 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.062262 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.034372 |
|
||
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.048419 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.030534 |
|
||
| 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | 0.029553 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.034763 |
|
||
| 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | 0.035095 |
|
||
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.032731 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9661
|
||
|
||
|
||
Printed all single excitations greater than 0.197908
|
||
|
||
|
||
Printed all double excitations greater than 0.028851
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1344
|
||
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 0.1852177609 5.0400316538
|
||
2 0.2663561093 7.2479184262
|
||
3 0.3113334194 8.4718132925
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.784101718607542
|
||
@@ 2 2 -7.702963370211042
|
||
@@ 2 3 -7.657986060095299
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.0400 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.0492 %
|
||
|
||
Double Excitation Contribution : 8.9508 %
|
||
|
||
||T1||/||T2|| : 3.1894
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.718497 |
|
||
| 2 1 | 2 1 | 2 | | -0.569771 |
|
||
| 2 1 | 3 1 | 3 | | -0.199826 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.074370 |
|
||
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.069398 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.078125 |
|
||
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.090626 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.067160 |
|
||
| 2 1 1 1 | 12 1 1 1 | 12 1 | 12 | 0.061373 |
|
||
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.063381 |
|
||
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.064766 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.068800 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9626
|
||
|
||
Printed all single excitations greater than 0.190839
|
||
|
||
Printed all double excitations greater than 0.059836
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2479 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.6972 %
|
||
|
||
Double Excitation Contribution : 8.3028 %
|
||
|
||
||T1||/||T2|| : 3.3233
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.621767 |
|
||
| 2 1 | 2 1 | 2 | | 0.674215 |
|
||
| 2 1 | 4 1 | 4 | | -0.258736 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.060099 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.065393 |
|
||
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.082477 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.064335 |
|
||
| 2 1 1 1 | 12 1 1 1 | 12 1 | 12 | 0.058827 |
|
||
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.067187 |
|
||
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.067006 |
|
||
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.070444 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.081948 |
|
||
| 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.059878 |
|
||
| 2 1 1 1 | 6 3 1 1 | 6 3 | 54 | 0.058911 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9788
|
||
|
||
Printed all single excitations greater than 0.191517
|
||
|
||
Printed all double excitations greater than 0.057629
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4718 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.4173 %
|
||
|
||
Double Excitation Contribution : 8.5827 %
|
||
|
||
||T1||/||T2|| : 3.2636
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 3 1 | 3 | | 0.920875 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.085400 |
|
||
| 2 1 1 1 | 18 4 1 1 | 18 4 | 90 | -0.069081 |
|
||
| 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.081376 |
|
||
| 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.098501 |
|
||
| 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.125902 |
|
||
| 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.091887 |
|
||
| 2 1 1 1 | 2 5 1 1 | 2 5 | 98 | 0.066741 |
|
||
| 2 1 1 1 | 4 5 1 1 | 4 5 | 100 | 0.087863 |
|
||
| 2 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.061460 |
|
||
| 2 1 1 1 | 8 5 1 1 | 8 5 | 104 | 0.069487 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9599
|
||
|
||
Printed all single excitations greater than 0.191225
|
||
|
||
Printed all double excitations greater than 0.058593
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2664
|
||
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 0.1668495161 4.5402062880
|
||
2 0.2592313145 7.0540428984
|
||
3 0.3026793733 8.2363247182
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.802469963379852
|
||
@@ 2 2 -7.710088164975690
|
||
@@ 2 3 -7.666640106226891
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.5402 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4599 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.5401 %
|
||
|
||
||T1||/||T2|| : 7.9957
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.644471 |
|
||
| 2 1 | 2 1 | 2 | | -0.625588 |
|
||
| 2 1 | 3 1 | 3 | | -0.303220 |
|
||
| 2 1 | 4 1 | 4 | | 0.253805 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.028569 |
|
||
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.026934 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030786 |
|
||
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.037242 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.028260 |
|
||
| 2 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | -0.025304 |
|
||
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.025019 |
|
||
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.027020 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.031803 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
|
||
Printed all single excitations greater than 0.198454
|
||
|
||
|
||
Printed all double excitations greater than 0.024820
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0540 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9687 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.0313 %
|
||
|
||
||T1||/||T2|| : 6.9448
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.741288 |
|
||
| 2 1 | 2 1 | 2 | | 0.546162 |
|
||
| 2 1 | 4 1 | 4 | | -0.280443 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036983 |
|
||
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.035993 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.040119 |
|
||
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.050261 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.038431 |
|
||
| 2 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | -0.029542 |
|
||
| 2 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | -0.035359 |
|
||
| 2 1 1 1 | 16 1 1 1 | 16 1 | (-) 16 | -0.029112 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.030188 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9688
|
||
|
||
|
||
Printed all single excitations greater than 0.197958
|
||
|
||
|
||
Printed all double excitations greater than 0.028505
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.2363 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9897 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.0103 %
|
||
|
||
||T1||/||T2|| : 6.9818
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 1 | 2 | | -0.379715 |
|
||
| 2 1 | 3 1 | 3 | | 0.888826 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.043818 |
|
||
| 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.040817 |
|
||
| 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.042399 |
|
||
| 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.050857 |
|
||
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.040746 |
|
||
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | -0.031883 |
|
||
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 100 | -0.035755 |
|
||
| 2 1 1 1 | 8 5 1 1 | 8 5 | (-) 104 | -0.030773 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9732
|
||
|
||
|
||
Printed all single excitations greater than 0.197980
|
||
|
||
|
||
Printed all double excitations greater than 0.028357
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1344
|
||
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 0.1852177609 5.0400316538
|
||
2 0.2663561093 7.2479184262
|
||
3 0.3113334194 8.4718132925
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.784101718607539
|
||
@@ 3 2 -7.702963370211036
|
||
@@ 3 3 -7.657986060095278
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.0400 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.0492 %
|
||
|
||
Double Excitation Contribution : 8.9508 %
|
||
|
||
||T1||/||T2|| : 3.1894
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.718497 |
|
||
| 3 1 | 2 1 | 2 | | -0.569771 |
|
||
| 3 1 | 3 1 | 3 | | -0.199826 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.074370 |
|
||
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.069398 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.078125 |
|
||
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.090626 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.067160 |
|
||
| 3 1 1 1 | 12 1 1 1 | 12 1 | 12 | 0.061373 |
|
||
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.063381 |
|
||
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.064766 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.068800 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9626
|
||
|
||
Printed all single excitations greater than 0.190839
|
||
|
||
Printed all double excitations greater than 0.059836
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2479 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.6972 %
|
||
|
||
Double Excitation Contribution : 8.3028 %
|
||
|
||
||T1||/||T2|| : 3.3233
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.621767 |
|
||
| 3 1 | 2 1 | 2 | | 0.674215 |
|
||
| 3 1 | 4 1 | 4 | | -0.258736 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.060099 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.065393 |
|
||
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.082477 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.064335 |
|
||
| 3 1 1 1 | 12 1 1 1 | 12 1 | 12 | 0.058827 |
|
||
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.067187 |
|
||
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.067006 |
|
||
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.070444 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.081948 |
|
||
| 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.059878 |
|
||
| 3 1 1 1 | 6 3 1 1 | 6 3 | 54 | 0.058911 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9788
|
||
|
||
Printed all single excitations greater than 0.191517
|
||
|
||
Printed all double excitations greater than 0.057629
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4718 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.4173 %
|
||
|
||
Double Excitation Contribution : 8.5827 %
|
||
|
||
||T1||/||T2|| : 3.2636
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 3 1 | 3 | | 0.920875 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.085400 |
|
||
| 3 1 1 1 | 18 4 1 1 | 18 4 | 90 | -0.069081 |
|
||
| 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.081376 |
|
||
| 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.098501 |
|
||
| 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.125902 |
|
||
| 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.091887 |
|
||
| 3 1 1 1 | 2 5 1 1 | 2 5 | 98 | 0.066741 |
|
||
| 3 1 1 1 | 4 5 1 1 | 4 5 | 100 | 0.087863 |
|
||
| 3 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.061460 |
|
||
| 3 1 1 1 | 8 5 1 1 | 8 5 | 104 | 0.069487 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9599
|
||
|
||
Printed all single excitations greater than 0.191225
|
||
|
||
Printed all double excitations greater than 0.058593
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2664
|
||
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 0.1668495161 4.5402062880
|
||
2 0.2592313145 7.0540428984
|
||
3 0.3026793733 8.2363247182
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.802469963379851
|
||
@@ 3 2 -7.710088164975688
|
||
@@ 3 3 -7.666640106226874
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.5402 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4599 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.5401 %
|
||
|
||
||T1||/||T2|| : 7.9957
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.644471 |
|
||
| 3 1 | 2 1 | 2 | | -0.625588 |
|
||
| 3 1 | 3 1 | 3 | | -0.303220 |
|
||
| 3 1 | 4 1 | 4 | | 0.253805 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.028569 |
|
||
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.026934 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030786 |
|
||
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.037242 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.028260 |
|
||
| 3 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | -0.025304 |
|
||
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.025019 |
|
||
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.027020 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.031803 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
|
||
Printed all single excitations greater than 0.198454
|
||
|
||
|
||
Printed all double excitations greater than 0.024820
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0540 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9687 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.0313 %
|
||
|
||
||T1||/||T2|| : 6.9448
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.741288 |
|
||
| 3 1 | 2 1 | 2 | | 0.546162 |
|
||
| 3 1 | 4 1 | 4 | | -0.280443 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036983 |
|
||
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.035993 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.040119 |
|
||
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.050261 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.038431 |
|
||
| 3 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | -0.029542 |
|
||
| 3 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | -0.035359 |
|
||
| 3 1 1 1 | 16 1 1 1 | 16 1 | (-) 16 | -0.029112 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.030188 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9688
|
||
|
||
|
||
Printed all single excitations greater than 0.197958
|
||
|
||
|
||
Printed all double excitations greater than 0.028505
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.2363 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9897 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.0103 %
|
||
|
||
||T1||/||T2|| : 6.9818
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 1 | 2 | | -0.379715 |
|
||
| 3 1 | 3 1 | 3 | | 0.888826 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.043818 |
|
||
| 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.040817 |
|
||
| 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.042399 |
|
||
| 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.050857 |
|
||
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.040746 |
|
||
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | -0.031883 |
|
||
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 100 | -0.035755 |
|
||
| 3 1 1 1 | 8 5 1 1 | 8 5 | (-) 104 | -0.030773 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9732
|
||
|
||
|
||
Printed all single excitations greater than 0.197980
|
||
|
||
|
||
Printed all double excitations greater than 0.028357
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1071
|
||
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 0.3094692636 8.4210870339
|
||
2 0.5561951339 15.1348394855
|
||
3 0.5864464239 15.9580189603
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.659850215855575
|
||
@@ 4 2 -7.413124345542608
|
||
@@ 4 3 -7.382873055549582
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4211 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.4631 %
|
||
|
||
Double Excitation Contribution : 8.5369 %
|
||
|
||
||T1||/||T2|| : 3.2732
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.944926 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.092606 |
|
||
| 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | -0.065012 |
|
||
| 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | 0.086939 |
|
||
| 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.099489 |
|
||
| 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | 0.118096 |
|
||
| 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.089073 |
|
||
| 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | 0.073927 |
|
||
| 4 1 1 1 | 1 2 1 1 | 1 2 | 588 | 0.081221 |
|
||
| 4 1 1 1 | 5 2 1 1 | 5 2 | 592 | 0.073278 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9810
|
||
|
||
Printed all single excitations greater than 0.191273
|
||
|
||
Printed all double excitations greater than 0.058436
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1348 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 68.3051 %
|
||
|
||
Double Excitation Contribution : 31.6949 %
|
||
|
||
||T1||/||T2|| : 1.4680
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 2 1 | 2 | | 0.527762 |
|
||
| 4 1 | 3 1 | 3 | | 0.611923 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.133972 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.133971 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.187635 |
|
||
| 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | -0.141461 |
|
||
| 3 2 1 1 | 4 2 1 1 | 4 2 | 28 | 0.117320 |
|
||
| 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | -0.141461 |
|
||
| 3 2 1 1 | 2 4 1 1 | 2 4 | 74 | 0.117320 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8897
|
||
|
||
Printed all single excitations greater than 0.165294
|
||
|
||
Printed all double excitations greater than 0.112596
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9580 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.5205 %
|
||
|
||
Double Excitation Contribution : 15.4795 %
|
||
|
||
||T1||/||T2|| : 2.3367
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 2 1 | 2 | | -0.787442 |
|
||
| 4 1 | 3 1 | 3 | | 0.470236 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.080735 |
|
||
| 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | -0.081831 |
|
||
| 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | -0.081831 |
|
||
| 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | 0.084370 |
|
||
| 4 1 1 1 | 3 5 1 1 | 3 5 | 623 | -0.079376 |
|
||
| 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | -0.088198 |
|
||
| 4 1 1 1 | 7 5 1 1 | 7 5 | 627 | -0.098539 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9445
|
||
|
||
Printed all single excitations greater than 0.183870
|
||
|
||
Printed all double excitations greater than 0.078688
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2131
|
||
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 0.3093353437 8.4174428869
|
||
2 0.5678998904 15.4533421100
|
||
3 0.5891346537 16.0311694123
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.659984135797600
|
||
@@ 4 2 -7.401419589104723
|
||
@@ 4 3 -7.380184825820463
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4174 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8771 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.1229 %
|
||
|
||
||T1||/||T2|| : 6.7901
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.976831 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.047185 |
|
||
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | 0.033138 |
|
||
| 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | -0.044473 |
|
||
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.050326 |
|
||
| 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | -0.060722 |
|
||
| 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.045684 |
|
||
| 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | -0.038174 |
|
||
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 588 | -0.041690 |
|
||
| 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | -0.029902 |
|
||
| 4 1 1 1 | 5 2 1 1 | 5 2 | (-) 592 | -0.037912 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9866
|
||
|
||
|
||
Printed all single excitations greater than 0.197866
|
||
|
||
|
||
Printed all double excitations greater than 0.029140
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4533 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9859 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.0141 %
|
||
|
||
||T1||/||T2|| : 6.9750
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 2 1 | 2 | | -0.743697 |
|
||
| 4 1 | 3 1 | 3 | | -0.628398 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.035514 |
|
||
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | 0.033268 |
|
||
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.037747 |
|
||
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.043056 |
|
||
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.031754 |
|
||
| 4 1 1 1 | 10 5 1 1 | 10 5 | (-) 630 | 0.029849 |
|
||
| 4 1 1 1 | 5 6 1 1 | 5 6 | (-) 636 | 0.029699 |
|
||
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | -0.028896 |
|
||
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | 0.029920 |
|
||
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.035249 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9795
|
||
|
||
|
||
Printed all single excitations greater than 0.197976
|
||
|
||
|
||
Printed all double excitations greater than 0.028383
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0312 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8638 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.1362 %
|
||
|
||
||T1||/||T2|| : 6.7685
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 2 1 | 2 | | -0.637947 |
|
||
| 4 1 | 3 1 | 3 | | 0.751689 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.031050 |
|
||
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.033654 |
|
||
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.038573 |
|
||
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.034974 |
|
||
| 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | -0.032798 |
|
||
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.036260 |
|
||
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | -0.044771 |
|
||
| 4 1 1 1 | 9 9 1 1 | 9 9 | (-) 673 | -0.033946 |
|
||
| 4 1 1 1 | 1 10 1 1 | 1 10 | (-) 676 | -0.030667 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9916
|
||
|
||
|
||
Printed all single excitations greater than 0.197852
|
||
|
||
|
||
Printed all double excitations greater than 0.029232
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 44
|
||
Number of t2 amplitudes : 1656
|
||
Total number of amplitudes in ccsd : 1700
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -7.9693194794873445
|
||
Iter. 1: Coupled cluster CC3 energy : -7.9693194867370503
|
||
|
||
CC3 energy converged to within 0.10D-07 is -7.969319486737
|
||
Final 2-norm of the CC vector function: 3.49813494D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -7.9313447491
|
||
|
||
Total RSTAR energy: -7.9693194795
|
||
|
||
Total CC3 energy: -7.9693194867
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 1700
|
||
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= 0.253923
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1483181339 4.0359417269
|
||
2 0.2351989898 6.4000900760
|
||
3 0.2539231694 6.9096009218
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.821001352834590
|
||
@@ 1 2 -7.734120496982881
|
||
@@ 1 3 -7.715396317357284
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.0359 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.5206 %
|
||
|
||
Double Excitation Contribution : 8.4794 %
|
||
|
||
||T1||/||T2|| : 3.2853
|
||
|
||
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 | | 0.796324 |
|
||
| 1 1 | 3 1 | 3 | | -0.479859 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.076781 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.117660 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.085188 |
|
||
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.101440 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.066945 |
|
||
| 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | 0.070144 |
|
||
| 1 1 1 1 | 12 1 1 1 | 12 1 | 67 | 0.061564 |
|
||
| 1 1 1 1 | 16 1 1 1 | 16 1 | 121 | 0.064006 |
|
||
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.059735 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9605
|
||
|
||
Printed all single excitations greater than 0.191333
|
||
|
||
Printed all double excitations greater than 0.058239
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.4001 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.4684 %
|
||
|
||
Double Excitation Contribution : 8.5316 %
|
||
|
||
||T1||/||T2|| : 3.2743
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 1 | 2 | | 0.883817 |
|
||
| 1 1 | 6 1 | 6 | | -0.213407 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.097261 |
|
||
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.062548 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.070340 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.101052 |
|
||
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.122619 |
|
||
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.090488 |
|
||
| 1 1 1 1 | 10 2 1 1 | 10 2 | 47 | 0.061791 |
|
||
| 1 1 1 1 | 12 2 1 1 | 12 2 | 68 | 0.080415 |
|
||
| 1 1 1 1 | 16 2 1 1 | 16 2 | 122 | 0.063154 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9448
|
||
|
||
Printed all single excitations greater than 0.191278
|
||
|
||
Printed all double excitations greater than 0.058418
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9096 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.4123 %
|
||
|
||
Double Excitation Contribution : 7.5877 %
|
||
|
||
||T1||/||T2|| : 3.4899
|
||
|
||
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 | | 0.504828 |
|
||
| 1 1 | 2 1 | 2 | | -0.233870 |
|
||
| 1 1 | 3 1 | 3 | | 0.735081 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.070405 |
|
||
| 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | 0.066581 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.077979 |
|
||
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | 0.105006 |
|
||
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.065264 |
|
||
| 1 1 1 1 | 10 3 1 1 | 10 3 | 48 | 0.062915 |
|
||
| 1 1 1 1 | 12 3 1 1 | 12 3 | 69 | 0.060350 |
|
||
| 1 1 1 1 | 16 3 1 1 | 16 3 | 123 | 0.057484 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9442
|
||
|
||
Printed all single excitations greater than 0.192263
|
||
|
||
Printed all double excitations greater than 0.055091
|
||
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= 0.253923
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.148318 4.035942
|
||
2 0.235199 6.400090
|
||
3 0.253923 6.909601
|
||
|
||
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -7.715396317357334
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.0359 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.5206 %
|
||
|
||
Double Excitation Contribution : 8.4794 %
|
||
|
||
||T1||/||T2|| : 3.2853
|
||
|
||
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 | | 0.796324 |
|
||
| 1 1 | 3 1 | 3 | | -0.479859 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.076781 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.117660 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.085188 |
|
||
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.101440 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.066945 |
|
||
| 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | 0.070144 |
|
||
| 1 1 1 1 | 12 1 1 1 | 12 1 | 67 | 0.061564 |
|
||
| 1 1 1 1 | 16 1 1 1 | 16 1 | 121 | 0.064006 |
|
||
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.059735 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9605
|
||
|
||
Printed all single excitations greater than 0.191333
|
||
|
||
Printed all double excitations greater than 0.058239
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.4001 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.4684 %
|
||
|
||
Double Excitation Contribution : 8.5316 %
|
||
|
||
||T1||/||T2|| : 3.2743
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 1 | 2 | | 0.883817 |
|
||
| 1 1 | 6 1 | 6 | | -0.213407 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.097261 |
|
||
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.062548 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.070340 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.101052 |
|
||
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.122619 |
|
||
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.090488 |
|
||
| 1 1 1 1 | 10 2 1 1 | 10 2 | 47 | 0.061791 |
|
||
| 1 1 1 1 | 12 2 1 1 | 12 2 | 68 | 0.080415 |
|
||
| 1 1 1 1 | 16 2 1 1 | 16 2 | 122 | 0.063154 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9448
|
||
|
||
Printed all single excitations greater than 0.191278
|
||
|
||
Printed all double excitations greater than 0.058418
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9096 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.4123 %
|
||
|
||
Double Excitation Contribution : 7.5877 %
|
||
|
||
||T1||/||T2|| : 3.4899
|
||
|
||
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 | | 0.504828 |
|
||
| 1 1 | 2 1 | 2 | | -0.233870 |
|
||
| 1 1 | 3 1 | 3 | | 0.735081 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.070405 |
|
||
| 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | 0.066581 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.077979 |
|
||
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | 0.105006 |
|
||
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.065264 |
|
||
| 1 1 1 1 | 10 3 1 1 | 10 3 | 48 | 0.062915 |
|
||
| 1 1 1 1 | 12 3 1 1 | 12 3 | 69 | 0.060350 |
|
||
| 1 1 1 1 | 16 3 1 1 | 16 3 | 123 | 0.057484 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9442
|
||
|
||
Printed all single excitations greater than 0.192263
|
||
|
||
Printed all double excitations greater than 0.055091
|
||
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= 0.235199
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.148318 4.035942
|
||
2 0.235199 6.400090
|
||
|
||
Converged root to diff. -0.000000 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -7.734120496982690
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.0359 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.5206 %
|
||
|
||
Double Excitation Contribution : 8.4794 %
|
||
|
||
||T1||/||T2|| : 3.2853
|
||
|
||
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 | | 0.796324 |
|
||
| 1 1 | 3 1 | 3 | | -0.479859 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.076781 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.117660 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.085188 |
|
||
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.101440 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.066945 |
|
||
| 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | 0.070144 |
|
||
| 1 1 1 1 | 12 1 1 1 | 12 1 | 67 | 0.061564 |
|
||
| 1 1 1 1 | 16 1 1 1 | 16 1 | 121 | 0.064006 |
|
||
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.059735 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9605
|
||
|
||
Printed all single excitations greater than 0.191333
|
||
|
||
Printed all double excitations greater than 0.058239
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.4001 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.4684 %
|
||
|
||
Double Excitation Contribution : 8.5316 %
|
||
|
||
||T1||/||T2|| : 3.2743
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 1 | 2 | | 0.883817 |
|
||
| 1 1 | 6 1 | 6 | | -0.213407 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.097261 |
|
||
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.062548 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.070340 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.101052 |
|
||
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.122619 |
|
||
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.090488 |
|
||
| 1 1 1 1 | 10 2 1 1 | 10 2 | 47 | 0.061791 |
|
||
| 1 1 1 1 | 12 2 1 1 | 12 2 | 68 | 0.080415 |
|
||
| 1 1 1 1 | 16 2 1 1 | 16 2 | 122 | 0.063154 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9448
|
||
|
||
Printed all single excitations greater than 0.191278
|
||
|
||
Printed all double excitations greater than 0.058418
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.148318
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.148318 4.035942
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -7.821001352834624
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.0359 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.5206 %
|
||
|
||
Double Excitation Contribution : 8.4794 %
|
||
|
||
||T1||/||T2|| : 3.2853
|
||
|
||
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 | | 0.796324 |
|
||
| 1 1 | 3 1 | 3 | | -0.479859 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.076781 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.117660 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.085188 |
|
||
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.101440 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.066945 |
|
||
| 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | 0.070144 |
|
||
| 1 1 1 1 | 12 1 1 1 | 12 1 | 67 | 0.061564 |
|
||
| 1 1 1 1 | 16 1 1 1 | 16 1 | 121 | 0.064006 |
|
||
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.059735 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9605
|
||
|
||
Printed all single excitations greater than 0.191333
|
||
|
||
Printed all double excitations greater than 0.058239
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3356
|
||
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= 0.250048
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1356972872 3.6925110183
|
||
2 0.2214606587 6.0262510709
|
||
3 0.2500476799 6.8041434874
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.833622199535156
|
||
@@ 1 2 -7.747858828049944
|
||
@@ 1 3 -7.719271806878894
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.6925 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7940 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.2060 %
|
||
|
||
||T1||/||T2|| : 9.0507
|
||
|
||
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 | | 0.785788 |
|
||
| 1 1 | 3 1 | 3 | | -0.515511 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.023267 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.035016 |
|
||
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.037553 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.033369 |
|
||
| 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | 0.028005 |
|
||
| 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | 0.027353 |
|
||
| 1 1 1 1 | 16 1 1 1 | 16 1 | (-) 121 | 0.030274 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9434
|
||
|
||
|
||
Printed all single excitations greater than 0.198790
|
||
|
||
|
||
Printed all double excitations greater than 0.021964
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0263 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3344 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.6656 %
|
||
|
||
||T1||/||T2|| : 7.6837
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 1 | 2 | | 0.860357 |
|
||
| 1 1 | 4 1 | 4 | | -0.278309 |
|
||
| 1 1 | 6 1 | 6 | | -0.223293 |
|
||
| 1 1 | 7 1 | 7 | | -0.273550 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.044495 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.039756 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.034774 |
|
||
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | 0.046294 |
|
||
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.038679 |
|
||
| 1 1 1 1 | 10 2 1 1 | 10 2 | (-) 47 | 0.029988 |
|
||
| 1 1 1 1 | 12 2 1 1 | 12 2 | (-) 68 | 0.037169 |
|
||
| 1 1 1 1 | 15 2 1 1 | 15 2 | (-) 107 | 0.026916 |
|
||
| 1 1 1 1 | 16 2 1 1 | 16 2 | (-) 122 | 0.030255 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9771
|
||
|
||
|
||
Printed all single excitations greater than 0.198327
|
||
|
||
|
||
Printed all double excitations greater than 0.025811
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8041 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9191 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.0809 %
|
||
|
||
||T1||/||T2|| : 6.8597
|
||
|
||
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 | | 0.585189 |
|
||
| 1 1 | 3 1 | 3 | | 0.722220 |
|
||
| 1 1 | 6 1 | 6 | | -0.237716 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.062262 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.034372 |
|
||
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.048419 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.030534 |
|
||
| 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | 0.029553 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.034763 |
|
||
| 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | 0.035095 |
|
||
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.032731 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9661
|
||
|
||
|
||
Printed all single excitations greater than 0.197908
|
||
|
||
|
||
Printed all double excitations greater than 0.028851
|
||
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= 0.250048
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.135697 3.692511
|
||
2 0.221461 6.026251
|
||
3 0.250048 6.804143
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -7.719271806878853
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.6925 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7940 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.2060 %
|
||
|
||
||T1||/||T2|| : 9.0507
|
||
|
||
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 | | 0.785788 |
|
||
| 1 1 | 3 1 | 3 | | -0.515511 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.023267 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.035016 |
|
||
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.037553 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.033369 |
|
||
| 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | 0.028005 |
|
||
| 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | 0.027353 |
|
||
| 1 1 1 1 | 16 1 1 1 | 16 1 | (-) 121 | 0.030274 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9434
|
||
|
||
|
||
Printed all single excitations greater than 0.198790
|
||
|
||
|
||
Printed all double excitations greater than 0.021964
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0263 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3344 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.6656 %
|
||
|
||
||T1||/||T2|| : 7.6837
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 1 | 2 | | 0.860357 |
|
||
| 1 1 | 4 1 | 4 | | -0.278309 |
|
||
| 1 1 | 6 1 | 6 | | -0.223293 |
|
||
| 1 1 | 7 1 | 7 | | -0.273550 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.044495 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.039756 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.034774 |
|
||
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | 0.046294 |
|
||
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.038679 |
|
||
| 1 1 1 1 | 10 2 1 1 | 10 2 | (-) 47 | 0.029988 |
|
||
| 1 1 1 1 | 12 2 1 1 | 12 2 | (-) 68 | 0.037169 |
|
||
| 1 1 1 1 | 15 2 1 1 | 15 2 | (-) 107 | 0.026916 |
|
||
| 1 1 1 1 | 16 2 1 1 | 16 2 | (-) 122 | 0.030255 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9771
|
||
|
||
|
||
Printed all single excitations greater than 0.198327
|
||
|
||
|
||
Printed all double excitations greater than 0.025811
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8041 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9191 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.0809 %
|
||
|
||
||T1||/||T2|| : 6.8597
|
||
|
||
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 | | 0.585189 |
|
||
| 1 1 | 3 1 | 3 | | 0.722220 |
|
||
| 1 1 | 6 1 | 6 | | -0.237716 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.062262 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.034372 |
|
||
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.048419 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.030534 |
|
||
| 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | 0.029553 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.034763 |
|
||
| 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | 0.035095 |
|
||
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.032731 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9661
|
||
|
||
|
||
Printed all single excitations greater than 0.197908
|
||
|
||
|
||
Printed all double excitations greater than 0.028851
|
||
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= 0.221461
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.135697 3.692511
|
||
2 0.221461 6.026251
|
||
|
||
Converged root to diff. -0.000000 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -7.747858828049953
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.6925 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7940 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.2060 %
|
||
|
||
||T1||/||T2|| : 9.0507
|
||
|
||
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 | | 0.785788 |
|
||
| 1 1 | 3 1 | 3 | | -0.515511 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.023267 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.035016 |
|
||
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.037553 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.033369 |
|
||
| 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | 0.028005 |
|
||
| 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | 0.027353 |
|
||
| 1 1 1 1 | 16 1 1 1 | 16 1 | (-) 121 | 0.030274 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9434
|
||
|
||
|
||
Printed all single excitations greater than 0.198790
|
||
|
||
|
||
Printed all double excitations greater than 0.021964
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0263 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3344 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.6656 %
|
||
|
||
||T1||/||T2|| : 7.6837
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 1 | 2 | | 0.860357 |
|
||
| 1 1 | 4 1 | 4 | | -0.278309 |
|
||
| 1 1 | 6 1 | 6 | | -0.223293 |
|
||
| 1 1 | 7 1 | 7 | | -0.273550 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.044495 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.039756 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.034774 |
|
||
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | 0.046294 |
|
||
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.038679 |
|
||
| 1 1 1 1 | 10 2 1 1 | 10 2 | (-) 47 | 0.029988 |
|
||
| 1 1 1 1 | 12 2 1 1 | 12 2 | (-) 68 | 0.037169 |
|
||
| 1 1 1 1 | 15 2 1 1 | 15 2 | (-) 107 | 0.026916 |
|
||
| 1 1 1 1 | 16 2 1 1 | 16 2 | (-) 122 | 0.030255 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9771
|
||
|
||
|
||
Printed all single excitations greater than 0.198327
|
||
|
||
|
||
Printed all double excitations greater than 0.025811
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.135697
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.135697 3.692511
|
||
|
||
Converged root to diff. -0.000000 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -7.833622199535156
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.6925 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7940 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.2060 %
|
||
|
||
||T1||/||T2|| : 9.0507
|
||
|
||
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 | | 0.785788 |
|
||
| 1 1 | 3 1 | 3 | | -0.515511 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.023267 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.035016 |
|
||
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.037553 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.033369 |
|
||
| 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | 0.028005 |
|
||
| 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | 0.027353 |
|
||
| 1 1 1 1 | 16 1 1 1 | 16 1 | (-) 121 | 0.030274 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9434
|
||
|
||
|
||
Printed all single excitations greater than 0.198790
|
||
|
||
|
||
Printed all double excitations greater than 0.021964
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1344
|
||
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= 0.311333
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1852177618 5.0400316786
|
||
2 0.2663561100 7.2479184446
|
||
3 0.3113334193 8.4718132891
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.784101724947554
|
||
@@ 2 2 -7.702963376784968
|
||
@@ 2 3 -7.657986067469661
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.0400 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.0492 %
|
||
|
||
Double Excitation Contribution : 8.9508 %
|
||
|
||
||T1||/||T2|| : 3.1894
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.718497 |
|
||
| 2 1 | 2 1 | 2 | | -0.569771 |
|
||
| 2 1 | 3 1 | 3 | | -0.199826 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.074370 |
|
||
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.069398 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.078125 |
|
||
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.090626 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.067160 |
|
||
| 2 1 1 1 | 12 1 1 1 | 12 1 | 12 | 0.061373 |
|
||
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.063381 |
|
||
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.064766 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.068800 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9626
|
||
|
||
Printed all single excitations greater than 0.190839
|
||
|
||
Printed all double excitations greater than 0.059836
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2479 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.6972 %
|
||
|
||
Double Excitation Contribution : 8.3028 %
|
||
|
||
||T1||/||T2|| : 3.3233
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.621767 |
|
||
| 2 1 | 2 1 | 2 | | 0.674215 |
|
||
| 2 1 | 4 1 | 4 | | -0.258736 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.060099 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.065393 |
|
||
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.082477 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.064335 |
|
||
| 2 1 1 1 | 12 1 1 1 | 12 1 | 12 | 0.058827 |
|
||
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.067187 |
|
||
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.067006 |
|
||
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.070444 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.081948 |
|
||
| 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.059878 |
|
||
| 2 1 1 1 | 6 3 1 1 | 6 3 | 54 | 0.058911 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9788
|
||
|
||
Printed all single excitations greater than 0.191517
|
||
|
||
Printed all double excitations greater than 0.057629
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4718 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.4173 %
|
||
|
||
Double Excitation Contribution : 8.5827 %
|
||
|
||
||T1||/||T2|| : 3.2636
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 3 1 | 3 | | 0.920875 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.085400 |
|
||
| 2 1 1 1 | 18 4 1 1 | 18 4 | 90 | -0.069081 |
|
||
| 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.081376 |
|
||
| 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.098501 |
|
||
| 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.125902 |
|
||
| 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.091887 |
|
||
| 2 1 1 1 | 2 5 1 1 | 2 5 | 98 | 0.066741 |
|
||
| 2 1 1 1 | 4 5 1 1 | 4 5 | 100 | 0.087863 |
|
||
| 2 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.061460 |
|
||
| 2 1 1 1 | 8 5 1 1 | 8 5 | 104 | 0.069487 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9599
|
||
|
||
Printed all single excitations greater than 0.191225
|
||
|
||
Printed all double excitations greater than 0.058593
|
||
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= 0.311333
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.185218 5.040032
|
||
2 0.266356 7.247918
|
||
3 0.311333 8.471813
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -7.657986067469661
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.0400 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.0492 %
|
||
|
||
Double Excitation Contribution : 8.9508 %
|
||
|
||
||T1||/||T2|| : 3.1894
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.718497 |
|
||
| 2 1 | 2 1 | 2 | | -0.569771 |
|
||
| 2 1 | 3 1 | 3 | | -0.199826 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.074370 |
|
||
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.069398 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.078125 |
|
||
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.090626 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.067160 |
|
||
| 2 1 1 1 | 12 1 1 1 | 12 1 | 12 | 0.061373 |
|
||
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.063381 |
|
||
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.064766 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.068800 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9626
|
||
|
||
Printed all single excitations greater than 0.190839
|
||
|
||
Printed all double excitations greater than 0.059836
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2479 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.6972 %
|
||
|
||
Double Excitation Contribution : 8.3028 %
|
||
|
||
||T1||/||T2|| : 3.3233
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.621767 |
|
||
| 2 1 | 2 1 | 2 | | 0.674215 |
|
||
| 2 1 | 4 1 | 4 | | -0.258736 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.060099 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.065393 |
|
||
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.082477 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.064335 |
|
||
| 2 1 1 1 | 12 1 1 1 | 12 1 | 12 | 0.058827 |
|
||
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.067187 |
|
||
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.067006 |
|
||
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.070444 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.081948 |
|
||
| 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.059878 |
|
||
| 2 1 1 1 | 6 3 1 1 | 6 3 | 54 | 0.058911 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9788
|
||
|
||
Printed all single excitations greater than 0.191517
|
||
|
||
Printed all double excitations greater than 0.057629
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4718 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.4173 %
|
||
|
||
Double Excitation Contribution : 8.5827 %
|
||
|
||
||T1||/||T2|| : 3.2636
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 3 1 | 3 | | 0.920875 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.085400 |
|
||
| 2 1 1 1 | 18 4 1 1 | 18 4 | 90 | -0.069081 |
|
||
| 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.081376 |
|
||
| 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.098501 |
|
||
| 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.125902 |
|
||
| 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.091887 |
|
||
| 2 1 1 1 | 2 5 1 1 | 2 5 | 98 | 0.066741 |
|
||
| 2 1 1 1 | 4 5 1 1 | 4 5 | 100 | 0.087863 |
|
||
| 2 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.061460 |
|
||
| 2 1 1 1 | 8 5 1 1 | 8 5 | 104 | 0.069487 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9599
|
||
|
||
Printed all single excitations greater than 0.191225
|
||
|
||
Printed all double excitations greater than 0.058593
|
||
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= 0.266356
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.185218 5.040032
|
||
2 0.266356 7.247918
|
||
|
||
Converged root to diff. -0.000000 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -7.702963376784968
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.0400 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.0492 %
|
||
|
||
Double Excitation Contribution : 8.9508 %
|
||
|
||
||T1||/||T2|| : 3.1894
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.718497 |
|
||
| 2 1 | 2 1 | 2 | | -0.569771 |
|
||
| 2 1 | 3 1 | 3 | | -0.199826 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.074370 |
|
||
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.069398 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.078125 |
|
||
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.090626 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.067160 |
|
||
| 2 1 1 1 | 12 1 1 1 | 12 1 | 12 | 0.061373 |
|
||
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.063381 |
|
||
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.064766 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.068800 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9626
|
||
|
||
Printed all single excitations greater than 0.190839
|
||
|
||
Printed all double excitations greater than 0.059836
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2479 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.6972 %
|
||
|
||
Double Excitation Contribution : 8.3028 %
|
||
|
||
||T1||/||T2|| : 3.3233
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.621767 |
|
||
| 2 1 | 2 1 | 2 | | 0.674215 |
|
||
| 2 1 | 4 1 | 4 | | -0.258736 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.060099 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.065393 |
|
||
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.082477 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.064335 |
|
||
| 2 1 1 1 | 12 1 1 1 | 12 1 | 12 | 0.058827 |
|
||
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.067187 |
|
||
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.067006 |
|
||
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.070444 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.081948 |
|
||
| 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.059878 |
|
||
| 2 1 1 1 | 6 3 1 1 | 6 3 | 54 | 0.058911 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9788
|
||
|
||
Printed all single excitations greater than 0.191517
|
||
|
||
Printed all double excitations greater than 0.057629
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.185218
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.185218 5.040032
|
||
|
||
Converged root to diff. -0.000000 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -7.784101724947553
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.0400 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.0492 %
|
||
|
||
Double Excitation Contribution : 8.9508 %
|
||
|
||
||T1||/||T2|| : 3.1894
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.718497 |
|
||
| 2 1 | 2 1 | 2 | | -0.569771 |
|
||
| 2 1 | 3 1 | 3 | | -0.199826 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.074370 |
|
||
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.069398 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.078125 |
|
||
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.090626 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.067160 |
|
||
| 2 1 1 1 | 12 1 1 1 | 12 1 | 12 | 0.061373 |
|
||
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.063381 |
|
||
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.064766 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.068800 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9626
|
||
|
||
Printed all single excitations greater than 0.190839
|
||
|
||
Printed all double excitations greater than 0.059836
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2664
|
||
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= 0.302679
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1668495181 4.5402063421
|
||
2 0.2592313159 7.0540429350
|
||
3 0.3026793760 8.2363247918
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.802469968641571
|
||
@@ 2 2 -7.710088170880354
|
||
@@ 2 3 -7.666640110772351
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.5402 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4599 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.5401 %
|
||
|
||
||T1||/||T2|| : 7.9957
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.644471 |
|
||
| 2 1 | 2 1 | 2 | | -0.625588 |
|
||
| 2 1 | 3 1 | 3 | | -0.303220 |
|
||
| 2 1 | 4 1 | 4 | | 0.253805 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.028569 |
|
||
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.026934 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030786 |
|
||
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.037242 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.028260 |
|
||
| 2 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | -0.025304 |
|
||
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.025019 |
|
||
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.027020 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.031803 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
|
||
Printed all single excitations greater than 0.198454
|
||
|
||
|
||
Printed all double excitations greater than 0.024820
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0540 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9687 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.0313 %
|
||
|
||
||T1||/||T2|| : 6.9448
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.741288 |
|
||
| 2 1 | 2 1 | 2 | | 0.546162 |
|
||
| 2 1 | 4 1 | 4 | | -0.280443 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036983 |
|
||
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.035993 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.040119 |
|
||
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.050261 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.038431 |
|
||
| 2 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | -0.029542 |
|
||
| 2 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | -0.035359 |
|
||
| 2 1 1 1 | 16 1 1 1 | 16 1 | (-) 16 | -0.029112 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.030188 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9688
|
||
|
||
|
||
Printed all single excitations greater than 0.197958
|
||
|
||
|
||
Printed all double excitations greater than 0.028505
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.2363 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9897 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.0103 %
|
||
|
||
||T1||/||T2|| : 6.9818
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 1 | 2 | | -0.379715 |
|
||
| 2 1 | 3 1 | 3 | | 0.888826 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.043818 |
|
||
| 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.040817 |
|
||
| 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.042399 |
|
||
| 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.050857 |
|
||
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.040746 |
|
||
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | -0.031883 |
|
||
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 100 | -0.035755 |
|
||
| 2 1 1 1 | 8 5 1 1 | 8 5 | (-) 104 | -0.030773 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9732
|
||
|
||
|
||
Printed all single excitations greater than 0.197980
|
||
|
||
|
||
Printed all double excitations greater than 0.028357
|
||
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= 0.302679
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.166850 4.540206
|
||
2 0.259231 7.054043
|
||
3 0.302679 8.236325
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -7.666640110772351
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.5402 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4599 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.5401 %
|
||
|
||
||T1||/||T2|| : 7.9957
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.644471 |
|
||
| 2 1 | 2 1 | 2 | | -0.625588 |
|
||
| 2 1 | 3 1 | 3 | | -0.303220 |
|
||
| 2 1 | 4 1 | 4 | | 0.253805 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.028569 |
|
||
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.026934 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030786 |
|
||
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.037242 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.028260 |
|
||
| 2 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | -0.025304 |
|
||
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.025019 |
|
||
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.027020 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.031803 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
|
||
Printed all single excitations greater than 0.198454
|
||
|
||
|
||
Printed all double excitations greater than 0.024820
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0540 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9687 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.0313 %
|
||
|
||
||T1||/||T2|| : 6.9448
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.741288 |
|
||
| 2 1 | 2 1 | 2 | | 0.546162 |
|
||
| 2 1 | 4 1 | 4 | | -0.280443 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036983 |
|
||
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.035993 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.040119 |
|
||
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.050261 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.038431 |
|
||
| 2 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | -0.029542 |
|
||
| 2 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | -0.035359 |
|
||
| 2 1 1 1 | 16 1 1 1 | 16 1 | (-) 16 | -0.029112 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.030188 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9688
|
||
|
||
|
||
Printed all single excitations greater than 0.197958
|
||
|
||
|
||
Printed all double excitations greater than 0.028505
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.2363 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9897 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.0103 %
|
||
|
||
||T1||/||T2|| : 6.9818
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 1 | 2 | | -0.379715 |
|
||
| 2 1 | 3 1 | 3 | | 0.888826 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.043818 |
|
||
| 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.040817 |
|
||
| 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.042399 |
|
||
| 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.050857 |
|
||
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.040746 |
|
||
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | -0.031883 |
|
||
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 100 | -0.035755 |
|
||
| 2 1 1 1 | 8 5 1 1 | 8 5 | (-) 104 | -0.030773 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9732
|
||
|
||
|
||
Printed all single excitations greater than 0.197980
|
||
|
||
|
||
Printed all double excitations greater than 0.028357
|
||
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= 0.259231
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.166850 4.540206
|
||
2 0.259231 7.054043
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -7.710088170880355
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.5402 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4599 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.5401 %
|
||
|
||
||T1||/||T2|| : 7.9957
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.644471 |
|
||
| 2 1 | 2 1 | 2 | | -0.625588 |
|
||
| 2 1 | 3 1 | 3 | | -0.303220 |
|
||
| 2 1 | 4 1 | 4 | | 0.253805 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.028569 |
|
||
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.026934 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030786 |
|
||
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.037242 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.028260 |
|
||
| 2 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | -0.025304 |
|
||
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.025019 |
|
||
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.027020 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.031803 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
|
||
Printed all single excitations greater than 0.198454
|
||
|
||
|
||
Printed all double excitations greater than 0.024820
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0540 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9687 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.0313 %
|
||
|
||
||T1||/||T2|| : 6.9448
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.741288 |
|
||
| 2 1 | 2 1 | 2 | | 0.546162 |
|
||
| 2 1 | 4 1 | 4 | | -0.280443 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036983 |
|
||
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.035993 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.040119 |
|
||
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.050261 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.038431 |
|
||
| 2 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | -0.029542 |
|
||
| 2 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | -0.035359 |
|
||
| 2 1 1 1 | 16 1 1 1 | 16 1 | (-) 16 | -0.029112 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.030188 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9688
|
||
|
||
|
||
Printed all single excitations greater than 0.197958
|
||
|
||
|
||
Printed all double excitations greater than 0.028505
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.166850
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.166850 4.540206
|
||
|
||
Converged root to diff. -0.000000 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -7.802469968641571
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.5402 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4599 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.5401 %
|
||
|
||
||T1||/||T2|| : 7.9957
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.644471 |
|
||
| 2 1 | 2 1 | 2 | | -0.625588 |
|
||
| 2 1 | 3 1 | 3 | | -0.303220 |
|
||
| 2 1 | 4 1 | 4 | | 0.253805 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.028569 |
|
||
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.026934 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030786 |
|
||
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.037242 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.028260 |
|
||
| 2 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | -0.025304 |
|
||
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.025019 |
|
||
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.027020 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.031803 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
|
||
Printed all single excitations greater than 0.198454
|
||
|
||
|
||
Printed all double excitations greater than 0.024820
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1344
|
||
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= 0.311333
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1852177618 5.0400316786
|
||
2 0.2663561100 7.2479184446
|
||
3 0.3113334193 8.4718132891
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.784101724947555
|
||
@@ 3 2 -7.702963376784972
|
||
@@ 3 3 -7.657986067469671
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.0400 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.0492 %
|
||
|
||
Double Excitation Contribution : 8.9508 %
|
||
|
||
||T1||/||T2|| : 3.1894
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.718497 |
|
||
| 3 1 | 2 1 | 2 | | -0.569771 |
|
||
| 3 1 | 3 1 | 3 | | -0.199826 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.074370 |
|
||
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.069398 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.078125 |
|
||
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.090626 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.067160 |
|
||
| 3 1 1 1 | 12 1 1 1 | 12 1 | 12 | 0.061373 |
|
||
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.063381 |
|
||
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.064766 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.068800 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9626
|
||
|
||
Printed all single excitations greater than 0.190839
|
||
|
||
Printed all double excitations greater than 0.059836
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2479 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.6972 %
|
||
|
||
Double Excitation Contribution : 8.3028 %
|
||
|
||
||T1||/||T2|| : 3.3233
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.621767 |
|
||
| 3 1 | 2 1 | 2 | | 0.674215 |
|
||
| 3 1 | 4 1 | 4 | | -0.258736 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.060099 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.065393 |
|
||
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.082477 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.064335 |
|
||
| 3 1 1 1 | 12 1 1 1 | 12 1 | 12 | 0.058827 |
|
||
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.067187 |
|
||
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.067006 |
|
||
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.070444 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.081948 |
|
||
| 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.059878 |
|
||
| 3 1 1 1 | 6 3 1 1 | 6 3 | 54 | 0.058911 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9788
|
||
|
||
Printed all single excitations greater than 0.191517
|
||
|
||
Printed all double excitations greater than 0.057629
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4718 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.4173 %
|
||
|
||
Double Excitation Contribution : 8.5827 %
|
||
|
||
||T1||/||T2|| : 3.2636
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 3 1 | 3 | | 0.920875 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.085400 |
|
||
| 3 1 1 1 | 18 4 1 1 | 18 4 | 90 | -0.069081 |
|
||
| 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.081376 |
|
||
| 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.098501 |
|
||
| 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.125902 |
|
||
| 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.091887 |
|
||
| 3 1 1 1 | 2 5 1 1 | 2 5 | 98 | 0.066741 |
|
||
| 3 1 1 1 | 4 5 1 1 | 4 5 | 100 | 0.087863 |
|
||
| 3 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.061460 |
|
||
| 3 1 1 1 | 8 5 1 1 | 8 5 | 104 | 0.069487 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9599
|
||
|
||
Printed all single excitations greater than 0.191225
|
||
|
||
Printed all double excitations greater than 0.058593
|
||
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= 0.311333
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.185218 5.040032
|
||
2 0.266356 7.247918
|
||
3 0.311333 8.471813
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -7.657986067469670
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.0400 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.0492 %
|
||
|
||
Double Excitation Contribution : 8.9508 %
|
||
|
||
||T1||/||T2|| : 3.1894
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.718497 |
|
||
| 3 1 | 2 1 | 2 | | -0.569771 |
|
||
| 3 1 | 3 1 | 3 | | -0.199826 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.074370 |
|
||
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.069398 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.078125 |
|
||
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.090626 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.067160 |
|
||
| 3 1 1 1 | 12 1 1 1 | 12 1 | 12 | 0.061373 |
|
||
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.063381 |
|
||
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.064766 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.068800 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9626
|
||
|
||
Printed all single excitations greater than 0.190839
|
||
|
||
Printed all double excitations greater than 0.059836
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2479 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.6972 %
|
||
|
||
Double Excitation Contribution : 8.3028 %
|
||
|
||
||T1||/||T2|| : 3.3233
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.621767 |
|
||
| 3 1 | 2 1 | 2 | | 0.674215 |
|
||
| 3 1 | 4 1 | 4 | | -0.258736 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.060099 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.065393 |
|
||
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.082477 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.064335 |
|
||
| 3 1 1 1 | 12 1 1 1 | 12 1 | 12 | 0.058827 |
|
||
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.067187 |
|
||
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.067006 |
|
||
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.070444 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.081948 |
|
||
| 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.059878 |
|
||
| 3 1 1 1 | 6 3 1 1 | 6 3 | 54 | 0.058911 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9788
|
||
|
||
Printed all single excitations greater than 0.191517
|
||
|
||
Printed all double excitations greater than 0.057629
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4718 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.4173 %
|
||
|
||
Double Excitation Contribution : 8.5827 %
|
||
|
||
||T1||/||T2|| : 3.2636
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 3 1 | 3 | | 0.920875 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.085400 |
|
||
| 3 1 1 1 | 18 4 1 1 | 18 4 | 90 | -0.069081 |
|
||
| 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.081376 |
|
||
| 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.098501 |
|
||
| 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.125902 |
|
||
| 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.091887 |
|
||
| 3 1 1 1 | 2 5 1 1 | 2 5 | 98 | 0.066741 |
|
||
| 3 1 1 1 | 4 5 1 1 | 4 5 | 100 | 0.087863 |
|
||
| 3 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.061460 |
|
||
| 3 1 1 1 | 8 5 1 1 | 8 5 | 104 | 0.069487 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9599
|
||
|
||
Printed all single excitations greater than 0.191225
|
||
|
||
Printed all double excitations greater than 0.058593
|
||
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= 0.266356
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.185218 5.040032
|
||
2 0.266356 7.247918
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -7.702963376784973
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.0400 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.0492 %
|
||
|
||
Double Excitation Contribution : 8.9508 %
|
||
|
||
||T1||/||T2|| : 3.1894
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.718497 |
|
||
| 3 1 | 2 1 | 2 | | -0.569771 |
|
||
| 3 1 | 3 1 | 3 | | -0.199826 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.074370 |
|
||
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.069398 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.078125 |
|
||
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.090626 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.067160 |
|
||
| 3 1 1 1 | 12 1 1 1 | 12 1 | 12 | 0.061373 |
|
||
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.063381 |
|
||
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.064766 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.068800 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9626
|
||
|
||
Printed all single excitations greater than 0.190839
|
||
|
||
Printed all double excitations greater than 0.059836
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2479 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.6972 %
|
||
|
||
Double Excitation Contribution : 8.3028 %
|
||
|
||
||T1||/||T2|| : 3.3233
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.621767 |
|
||
| 3 1 | 2 1 | 2 | | 0.674215 |
|
||
| 3 1 | 4 1 | 4 | | -0.258736 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.060099 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.065393 |
|
||
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.082477 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.064335 |
|
||
| 3 1 1 1 | 12 1 1 1 | 12 1 | 12 | 0.058827 |
|
||
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.067187 |
|
||
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.067006 |
|
||
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.070444 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.081948 |
|
||
| 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.059878 |
|
||
| 3 1 1 1 | 6 3 1 1 | 6 3 | 54 | 0.058911 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9788
|
||
|
||
Printed all single excitations greater than 0.191517
|
||
|
||
Printed all double excitations greater than 0.057629
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.185218
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.185218 5.040032
|
||
|
||
Converged root to diff. -0.000000 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -7.784101724947554
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.0400 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.0492 %
|
||
|
||
Double Excitation Contribution : 8.9508 %
|
||
|
||
||T1||/||T2|| : 3.1894
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.718497 |
|
||
| 3 1 | 2 1 | 2 | | -0.569771 |
|
||
| 3 1 | 3 1 | 3 | | -0.199826 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.074370 |
|
||
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.069398 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.078125 |
|
||
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.090626 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.067160 |
|
||
| 3 1 1 1 | 12 1 1 1 | 12 1 | 12 | 0.061373 |
|
||
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.063381 |
|
||
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.064766 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.068800 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9626
|
||
|
||
Printed all single excitations greater than 0.190839
|
||
|
||
Printed all double excitations greater than 0.059836
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2664
|
||
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= 0.302679
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1668495181 4.5402063421
|
||
2 0.2592313159 7.0540429350
|
||
3 0.3026793760 8.2363247918
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.802469968641571
|
||
@@ 3 2 -7.710088170880358
|
||
@@ 3 3 -7.666640110772360
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.5402 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4599 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.5401 %
|
||
|
||
||T1||/||T2|| : 7.9957
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.644471 |
|
||
| 3 1 | 2 1 | 2 | | -0.625588 |
|
||
| 3 1 | 3 1 | 3 | | -0.303220 |
|
||
| 3 1 | 4 1 | 4 | | 0.253805 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.028569 |
|
||
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.026934 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030786 |
|
||
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.037242 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.028260 |
|
||
| 3 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | -0.025304 |
|
||
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.025019 |
|
||
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.027020 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.031803 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
|
||
Printed all single excitations greater than 0.198454
|
||
|
||
|
||
Printed all double excitations greater than 0.024820
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0540 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9687 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.0313 %
|
||
|
||
||T1||/||T2|| : 6.9448
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.741288 |
|
||
| 3 1 | 2 1 | 2 | | 0.546162 |
|
||
| 3 1 | 4 1 | 4 | | -0.280443 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036983 |
|
||
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.035993 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.040119 |
|
||
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.050261 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.038431 |
|
||
| 3 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | -0.029542 |
|
||
| 3 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | -0.035359 |
|
||
| 3 1 1 1 | 16 1 1 1 | 16 1 | (-) 16 | -0.029112 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.030188 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9688
|
||
|
||
|
||
Printed all single excitations greater than 0.197958
|
||
|
||
|
||
Printed all double excitations greater than 0.028505
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.2363 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9897 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.0103 %
|
||
|
||
||T1||/||T2|| : 6.9818
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 1 | 2 | | -0.379715 |
|
||
| 3 1 | 3 1 | 3 | | 0.888826 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.043818 |
|
||
| 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.040817 |
|
||
| 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.042399 |
|
||
| 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.050857 |
|
||
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.040746 |
|
||
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | -0.031883 |
|
||
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 100 | -0.035755 |
|
||
| 3 1 1 1 | 8 5 1 1 | 8 5 | (-) 104 | -0.030773 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9732
|
||
|
||
|
||
Printed all single excitations greater than 0.197980
|
||
|
||
|
||
Printed all double excitations greater than 0.028357
|
||
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= 0.302679
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.166850 4.540206
|
||
2 0.259231 7.054043
|
||
3 0.302679 8.236325
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -7.666640110772359
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.5402 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4599 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.5401 %
|
||
|
||
||T1||/||T2|| : 7.9957
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.644471 |
|
||
| 3 1 | 2 1 | 2 | | -0.625588 |
|
||
| 3 1 | 3 1 | 3 | | -0.303220 |
|
||
| 3 1 | 4 1 | 4 | | 0.253805 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.028569 |
|
||
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.026934 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030786 |
|
||
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.037242 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.028260 |
|
||
| 3 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | -0.025304 |
|
||
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.025019 |
|
||
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.027020 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.031803 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
|
||
Printed all single excitations greater than 0.198454
|
||
|
||
|
||
Printed all double excitations greater than 0.024820
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0540 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9687 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.0313 %
|
||
|
||
||T1||/||T2|| : 6.9448
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.741288 |
|
||
| 3 1 | 2 1 | 2 | | 0.546162 |
|
||
| 3 1 | 4 1 | 4 | | -0.280443 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036983 |
|
||
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.035993 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.040119 |
|
||
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.050261 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.038431 |
|
||
| 3 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | -0.029542 |
|
||
| 3 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | -0.035359 |
|
||
| 3 1 1 1 | 16 1 1 1 | 16 1 | (-) 16 | -0.029112 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.030188 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9688
|
||
|
||
|
||
Printed all single excitations greater than 0.197958
|
||
|
||
|
||
Printed all double excitations greater than 0.028505
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.2363 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9897 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.0103 %
|
||
|
||
||T1||/||T2|| : 6.9818
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 1 | 2 | | -0.379715 |
|
||
| 3 1 | 3 1 | 3 | | 0.888826 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.043818 |
|
||
| 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.040817 |
|
||
| 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.042399 |
|
||
| 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.050857 |
|
||
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.040746 |
|
||
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | -0.031883 |
|
||
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 100 | -0.035755 |
|
||
| 3 1 1 1 | 8 5 1 1 | 8 5 | (-) 104 | -0.030773 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9732
|
||
|
||
|
||
Printed all single excitations greater than 0.197980
|
||
|
||
|
||
Printed all double excitations greater than 0.028357
|
||
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= 0.259231
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.166850 4.540206
|
||
2 0.259231 7.054043
|
||
|
||
Converged root to diff. -0.000000 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -7.710088170880358
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.5402 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4599 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.5401 %
|
||
|
||
||T1||/||T2|| : 7.9957
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.644471 |
|
||
| 3 1 | 2 1 | 2 | | -0.625588 |
|
||
| 3 1 | 3 1 | 3 | | -0.303220 |
|
||
| 3 1 | 4 1 | 4 | | 0.253805 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.028569 |
|
||
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.026934 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030786 |
|
||
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.037242 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.028260 |
|
||
| 3 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | -0.025304 |
|
||
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.025019 |
|
||
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.027020 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.031803 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
|
||
Printed all single excitations greater than 0.198454
|
||
|
||
|
||
Printed all double excitations greater than 0.024820
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0540 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9687 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.0313 %
|
||
|
||
||T1||/||T2|| : 6.9448
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.741288 |
|
||
| 3 1 | 2 1 | 2 | | 0.546162 |
|
||
| 3 1 | 4 1 | 4 | | -0.280443 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036983 |
|
||
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.035993 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.040119 |
|
||
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.050261 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.038431 |
|
||
| 3 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | -0.029542 |
|
||
| 3 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | -0.035359 |
|
||
| 3 1 1 1 | 16 1 1 1 | 16 1 | (-) 16 | -0.029112 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.030188 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9688
|
||
|
||
|
||
Printed all single excitations greater than 0.197958
|
||
|
||
|
||
Printed all double excitations greater than 0.028505
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.166850
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.166850 4.540206
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -7.802469968641571
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.5402 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4599 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.5401 %
|
||
|
||
||T1||/||T2|| : 7.9957
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.644471 |
|
||
| 3 1 | 2 1 | 2 | | -0.625588 |
|
||
| 3 1 | 3 1 | 3 | | -0.303220 |
|
||
| 3 1 | 4 1 | 4 | | 0.253805 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.028569 |
|
||
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.026934 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030786 |
|
||
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.037242 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.028260 |
|
||
| 3 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | -0.025304 |
|
||
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.025019 |
|
||
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.027020 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.031803 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
|
||
Printed all single excitations greater than 0.198454
|
||
|
||
|
||
Printed all double excitations greater than 0.024820
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1071
|
||
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= 0.586446
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3094692641 8.4210870468
|
||
2 0.5561951366 15.1348395570
|
||
3 0.5864464251 15.9580189917
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.659850222628569
|
||
@@ 4 2 -7.413124350165416
|
||
@@ 4 3 -7.382873061645991
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4211 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.4631 %
|
||
|
||
Double Excitation Contribution : 8.5369 %
|
||
|
||
||T1||/||T2|| : 3.2732
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.944926 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.092606 |
|
||
| 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | -0.065012 |
|
||
| 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | 0.086939 |
|
||
| 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.099489 |
|
||
| 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | 0.118096 |
|
||
| 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.089073 |
|
||
| 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | 0.073927 |
|
||
| 4 1 1 1 | 1 2 1 1 | 1 2 | 588 | 0.081221 |
|
||
| 4 1 1 1 | 5 2 1 1 | 5 2 | 592 | 0.073278 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9810
|
||
|
||
Printed all single excitations greater than 0.191273
|
||
|
||
Printed all double excitations greater than 0.058436
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1348 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 68.3051 %
|
||
|
||
Double Excitation Contribution : 31.6949 %
|
||
|
||
||T1||/||T2|| : 1.4680
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 2 1 | 2 | | 0.527762 |
|
||
| 4 1 | 3 1 | 3 | | 0.611923 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.133972 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.133971 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.187635 |
|
||
| 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | -0.141461 |
|
||
| 3 2 1 1 | 4 2 1 1 | 4 2 | 28 | 0.117320 |
|
||
| 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | -0.141461 |
|
||
| 3 2 1 1 | 2 4 1 1 | 2 4 | 74 | 0.117320 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8897
|
||
|
||
Printed all single excitations greater than 0.165294
|
||
|
||
Printed all double excitations greater than 0.112596
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9580 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.5205 %
|
||
|
||
Double Excitation Contribution : 15.4795 %
|
||
|
||
||T1||/||T2|| : 2.3367
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 2 1 | 2 | | -0.787441 |
|
||
| 4 1 | 3 1 | 3 | | 0.470236 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.080735 |
|
||
| 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | -0.081831 |
|
||
| 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | -0.081831 |
|
||
| 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | 0.084370 |
|
||
| 4 1 1 1 | 3 5 1 1 | 3 5 | 623 | -0.079376 |
|
||
| 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | -0.088198 |
|
||
| 4 1 1 1 | 7 5 1 1 | 7 5 | 627 | -0.098539 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9445
|
||
|
||
Printed all single excitations greater than 0.183870
|
||
|
||
Printed all double excitations greater than 0.078688
|
||
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= 0.586446
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.309469 8.421087
|
||
2 0.556195 15.134840
|
||
3 0.586446 15.958019
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -7.382873061645990
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4211 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.4631 %
|
||
|
||
Double Excitation Contribution : 8.5369 %
|
||
|
||
||T1||/||T2|| : 3.2732
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.944926 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.092606 |
|
||
| 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | -0.065012 |
|
||
| 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | 0.086939 |
|
||
| 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.099489 |
|
||
| 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | 0.118096 |
|
||
| 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.089073 |
|
||
| 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | 0.073927 |
|
||
| 4 1 1 1 | 1 2 1 1 | 1 2 | 588 | 0.081221 |
|
||
| 4 1 1 1 | 5 2 1 1 | 5 2 | 592 | 0.073278 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9810
|
||
|
||
Printed all single excitations greater than 0.191273
|
||
|
||
Printed all double excitations greater than 0.058436
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1348 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 68.3051 %
|
||
|
||
Double Excitation Contribution : 31.6949 %
|
||
|
||
||T1||/||T2|| : 1.4680
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 2 1 | 2 | | 0.527762 |
|
||
| 4 1 | 3 1 | 3 | | 0.611923 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.133972 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.133971 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.187635 |
|
||
| 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | -0.141461 |
|
||
| 3 2 1 1 | 4 2 1 1 | 4 2 | 28 | 0.117320 |
|
||
| 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | -0.141461 |
|
||
| 3 2 1 1 | 2 4 1 1 | 2 4 | 74 | 0.117320 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8897
|
||
|
||
Printed all single excitations greater than 0.165294
|
||
|
||
Printed all double excitations greater than 0.112596
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9580 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.5205 %
|
||
|
||
Double Excitation Contribution : 15.4795 %
|
||
|
||
||T1||/||T2|| : 2.3367
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 2 1 | 2 | | -0.787441 |
|
||
| 4 1 | 3 1 | 3 | | 0.470236 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.080735 |
|
||
| 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | -0.081831 |
|
||
| 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | -0.081831 |
|
||
| 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | 0.084370 |
|
||
| 4 1 1 1 | 3 5 1 1 | 3 5 | 623 | -0.079376 |
|
||
| 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | -0.088198 |
|
||
| 4 1 1 1 | 7 5 1 1 | 7 5 | 627 | -0.098539 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9445
|
||
|
||
Printed all single excitations greater than 0.183870
|
||
|
||
Printed all double excitations greater than 0.078688
|
||
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= 0.556195
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.309469 8.421087
|
||
2 0.556195 15.134840
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -7.413124350165425
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4211 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.4631 %
|
||
|
||
Double Excitation Contribution : 8.5369 %
|
||
|
||
||T1||/||T2|| : 3.2732
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.944926 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.092606 |
|
||
| 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | -0.065012 |
|
||
| 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | 0.086939 |
|
||
| 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.099489 |
|
||
| 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | 0.118096 |
|
||
| 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.089073 |
|
||
| 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | 0.073927 |
|
||
| 4 1 1 1 | 1 2 1 1 | 1 2 | 588 | 0.081221 |
|
||
| 4 1 1 1 | 5 2 1 1 | 5 2 | 592 | 0.073278 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9810
|
||
|
||
Printed all single excitations greater than 0.191273
|
||
|
||
Printed all double excitations greater than 0.058436
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1348 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 68.3051 %
|
||
|
||
Double Excitation Contribution : 31.6949 %
|
||
|
||
||T1||/||T2|| : 1.4680
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 2 1 | 2 | | 0.527762 |
|
||
| 4 1 | 3 1 | 3 | | 0.611923 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.133972 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.133971 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.187635 |
|
||
| 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | -0.141461 |
|
||
| 3 2 1 1 | 4 2 1 1 | 4 2 | 28 | 0.117320 |
|
||
| 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | -0.141461 |
|
||
| 3 2 1 1 | 2 4 1 1 | 2 4 | 74 | 0.117320 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8897
|
||
|
||
Printed all single excitations greater than 0.165294
|
||
|
||
Printed all double excitations greater than 0.112596
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.309469
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.309469 8.421087
|
||
|
||
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 -7.659850222628569
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4211 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.4631 %
|
||
|
||
Double Excitation Contribution : 8.5369 %
|
||
|
||
||T1||/||T2|| : 3.2732
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.944926 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.092606 |
|
||
| 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | -0.065012 |
|
||
| 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | 0.086939 |
|
||
| 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.099489 |
|
||
| 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | 0.118096 |
|
||
| 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.089073 |
|
||
| 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | 0.073927 |
|
||
| 4 1 1 1 | 1 2 1 1 | 1 2 | 588 | 0.081221 |
|
||
| 4 1 1 1 | 5 2 1 1 | 5 2 | 592 | 0.073278 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9810
|
||
|
||
Printed all single excitations greater than 0.191273
|
||
|
||
Printed all double excitations greater than 0.058436
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2131
|
||
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= 0.589135
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3093353454 8.4174429345
|
||
2 0.5678998928 15.4533421758
|
||
3 0.5891346562 16.0311694819
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.659984141295559
|
||
@@ 4 2 -7.401419593935859
|
||
@@ 4 3 -7.380184830513307
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4174 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8771 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.1229 %
|
||
|
||
||T1||/||T2|| : 6.7901
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.976831 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.047185 |
|
||
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | 0.033138 |
|
||
| 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | -0.044473 |
|
||
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.050326 |
|
||
| 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | -0.060722 |
|
||
| 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.045684 |
|
||
| 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | -0.038174 |
|
||
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 588 | -0.041690 |
|
||
| 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | -0.029902 |
|
||
| 4 1 1 1 | 5 2 1 1 | 5 2 | (-) 592 | -0.037912 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9866
|
||
|
||
|
||
Printed all single excitations greater than 0.197866
|
||
|
||
|
||
Printed all double excitations greater than 0.029140
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4533 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9859 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.0141 %
|
||
|
||
||T1||/||T2|| : 6.9750
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 2 1 | 2 | | -0.743697 |
|
||
| 4 1 | 3 1 | 3 | | -0.628398 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.035514 |
|
||
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | 0.033268 |
|
||
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.037747 |
|
||
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.043056 |
|
||
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.031754 |
|
||
| 4 1 1 1 | 10 5 1 1 | 10 5 | (-) 630 | 0.029849 |
|
||
| 4 1 1 1 | 5 6 1 1 | 5 6 | (-) 636 | 0.029699 |
|
||
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | -0.028896 |
|
||
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | 0.029920 |
|
||
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.035249 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9795
|
||
|
||
|
||
Printed all single excitations greater than 0.197976
|
||
|
||
|
||
Printed all double excitations greater than 0.028383
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0312 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8638 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.1362 %
|
||
|
||
||T1||/||T2|| : 6.7685
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 2 1 | 2 | | -0.637947 |
|
||
| 4 1 | 3 1 | 3 | | 0.751689 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.031050 |
|
||
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.033654 |
|
||
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.038573 |
|
||
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.034974 |
|
||
| 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | -0.032798 |
|
||
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.036260 |
|
||
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | -0.044771 |
|
||
| 4 1 1 1 | 9 9 1 1 | 9 9 | (-) 673 | -0.033946 |
|
||
| 4 1 1 1 | 1 10 1 1 | 1 10 | (-) 676 | -0.030667 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9916
|
||
|
||
|
||
Printed all single excitations greater than 0.197852
|
||
|
||
|
||
Printed all double excitations greater than 0.029232
|
||
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= 0.589135
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.309335 8.417443
|
||
2 0.567900 15.453342
|
||
3 0.589135 16.031169
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -7.380184830513307
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4174 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8771 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.1229 %
|
||
|
||
||T1||/||T2|| : 6.7901
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.976831 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.047185 |
|
||
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | 0.033138 |
|
||
| 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | -0.044473 |
|
||
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.050326 |
|
||
| 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | -0.060722 |
|
||
| 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.045684 |
|
||
| 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | -0.038174 |
|
||
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 588 | -0.041690 |
|
||
| 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | -0.029902 |
|
||
| 4 1 1 1 | 5 2 1 1 | 5 2 | (-) 592 | -0.037912 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9866
|
||
|
||
|
||
Printed all single excitations greater than 0.197866
|
||
|
||
|
||
Printed all double excitations greater than 0.029140
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4533 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9859 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.0141 %
|
||
|
||
||T1||/||T2|| : 6.9750
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 2 1 | 2 | | -0.743697 |
|
||
| 4 1 | 3 1 | 3 | | -0.628398 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.035514 |
|
||
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | 0.033268 |
|
||
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.037747 |
|
||
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.043056 |
|
||
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.031754 |
|
||
| 4 1 1 1 | 10 5 1 1 | 10 5 | (-) 630 | 0.029849 |
|
||
| 4 1 1 1 | 5 6 1 1 | 5 6 | (-) 636 | 0.029699 |
|
||
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | -0.028896 |
|
||
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | 0.029920 |
|
||
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.035249 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9795
|
||
|
||
|
||
Printed all single excitations greater than 0.197976
|
||
|
||
|
||
Printed all double excitations greater than 0.028383
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0312 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8638 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.1362 %
|
||
|
||
||T1||/||T2|| : 6.7685
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 2 1 | 2 | | -0.637947 |
|
||
| 4 1 | 3 1 | 3 | | 0.751689 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.031050 |
|
||
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.033654 |
|
||
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.038573 |
|
||
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.034974 |
|
||
| 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | -0.032798 |
|
||
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.036260 |
|
||
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | -0.044771 |
|
||
| 4 1 1 1 | 9 9 1 1 | 9 9 | (-) 673 | -0.033946 |
|
||
| 4 1 1 1 | 1 10 1 1 | 1 10 | (-) 676 | -0.030667 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9916
|
||
|
||
|
||
Printed all single excitations greater than 0.197852
|
||
|
||
|
||
Printed all double excitations greater than 0.029232
|
||
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= 0.567900
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.309335 8.417443
|
||
2 0.567900 15.453342
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -7.401419593935857
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4174 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8771 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.1229 %
|
||
|
||
||T1||/||T2|| : 6.7901
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.976831 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.047185 |
|
||
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | 0.033138 |
|
||
| 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | -0.044473 |
|
||
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.050326 |
|
||
| 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | -0.060722 |
|
||
| 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.045684 |
|
||
| 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | -0.038174 |
|
||
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 588 | -0.041690 |
|
||
| 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | -0.029902 |
|
||
| 4 1 1 1 | 5 2 1 1 | 5 2 | (-) 592 | -0.037912 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9866
|
||
|
||
|
||
Printed all single excitations greater than 0.197866
|
||
|
||
|
||
Printed all double excitations greater than 0.029140
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4533 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9859 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.0141 %
|
||
|
||
||T1||/||T2|| : 6.9750
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 2 1 | 2 | | -0.743697 |
|
||
| 4 1 | 3 1 | 3 | | -0.628398 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.035514 |
|
||
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | 0.033268 |
|
||
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.037747 |
|
||
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.043056 |
|
||
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.031754 |
|
||
| 4 1 1 1 | 10 5 1 1 | 10 5 | (-) 630 | 0.029849 |
|
||
| 4 1 1 1 | 5 6 1 1 | 5 6 | (-) 636 | 0.029699 |
|
||
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | -0.028896 |
|
||
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | 0.029920 |
|
||
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.035249 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9795
|
||
|
||
|
||
Printed all single excitations greater than 0.197976
|
||
|
||
|
||
Printed all double excitations greater than 0.028383
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.309335
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.309335 8.417443
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -7.659984141295559
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4174 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8771 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.1229 %
|
||
|
||
||T1||/||T2|| : 6.7901
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.976831 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.047185 |
|
||
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | 0.033138 |
|
||
| 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | -0.044473 |
|
||
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.050326 |
|
||
| 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | -0.060722 |
|
||
| 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.045684 |
|
||
| 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | -0.038174 |
|
||
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 588 | -0.041690 |
|
||
| 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | -0.029902 |
|
||
| 4 1 1 1 | 5 2 1 1 | 5 2 | (-) 592 | -0.037912 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9866
|
||
|
||
|
||
Printed all single excitations greater than 0.197866
|
||
|
||
|
||
Printed all double excitations greater than 0.029140
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -7.9313447491
|
||
Total MP2 energy: -7.9616159749
|
||
Total CC2 energy: -7.9616744071
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.1572876 | 4.28001 | 34520.643 | 96.35 |
|
||
| ^1A1 | 2 | 0.2426503 | 6.60285 | 53255.586 | 95.75 |
|
||
| ^1A1 | 3 | 0.2598433 | 7.07069 | 57029.004 | 96.04 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.1390068 | 3.78257 | 30508.458 | 99.51 |
|
||
| ^3A1 | 2 | 0.2263110 | 6.15824 | 49669.527 | 99.26 |
|
||
| ^3A1 | 3 | 0.2552757 | 6.94640 | 56026.536 | 98.88 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.1940099 | 5.27928 | 42580.260 | 95.66 |
|
||
| ^1B1 | 2 | 0.2728097 | 7.42353 | 59874.800 | 95.61 |
|
||
| ^1B1 | 3 | 0.3200133 | 8.70801 | 70234.810 | 95.92 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1722159 | 4.68623 | 37797.011 | 99.47 |
|
||
| ^3B1 | 2 | 0.2645512 | 7.19881 | 58062.283 | 98.95 |
|
||
| ^3B1 | 3 | 0.3102037 | 8.44107 | 68081.834 | 99.16 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.1940099 | 5.27928 | 42580.260 | 95.66 |
|
||
| ^1B2 | 2 | 0.2728097 | 7.42353 | 59874.800 | 95.61 |
|
||
| ^1B2 | 3 | 0.3200133 | 8.70801 | 70234.810 | 95.92 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1722159 | 4.68623 | 37797.011 | 99.47 |
|
||
| ^3B2 | 2 | 0.2645512 | 7.19881 | 58062.283 | 98.95 |
|
||
| ^3B2 | 3 | 0.3102037 | 8.44107 | 68081.834 | 99.16 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.3169895 | 8.62572 | 69571.152 | 95.64 |
|
||
| ^1A2 | 2 | 0.5768258 | 15.69623 | 126598.634 | 95.20 |
|
||
| ^1A2 | 3 | 0.5994316 | 16.31136 | 131560.028 | 95.78 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.3178257 | 8.64848 | 69754.670 | 99.12 |
|
||
| ^3A2 | 2 | 0.5762985 | 15.68188 | 126482.909 | 99.23 |
|
||
| ^3A2 | 3 | 0.5984609 | 16.28495 | 131346.995 | 99.21 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -7.8043867841
|
||
2 ^1A1 -7.7190241001
|
||
3 ^1A1 -7.7018311455
|
||
1 ^3A1 -7.8226676411
|
||
2 ^3A1 -7.7353633876
|
||
3 ^3A1 -7.7063987254
|
||
1 ^1B1 -7.7676644639
|
||
2 ^1B1 -7.6888647443
|
||
3 ^1B1 -7.6416610613
|
||
1 ^3B1 -7.7894585512
|
||
2 ^3B1 -7.6971231765
|
||
3 ^3B1 -7.6514707419
|
||
1 ^1B2 -7.7676644639
|
||
2 ^1B2 -7.6888647443
|
||
3 ^1B2 -7.6416610613
|
||
1 ^3B2 -7.7894585512
|
||
2 ^3B2 -7.6971231765
|
||
3 ^3B2 -7.6514707419
|
||
1 ^1A2 -7.6446849116
|
||
2 ^1A2 -7.3848485820
|
||
3 ^1A2 -7.3622428058
|
||
1 ^3A2 -7.6438487442
|
||
2 ^3A2 -7.3853758625
|
||
3 ^3A2 -7.3632134591
|
||
|
||
|
||
Total SCF energy: -7.9313447491
|
||
Total RSTAR energy: -7.9616744071
|
||
Total CCSD energy: -7.9693194795
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.1483181 | 4.03594 | 32552.065 | 91.52 |
|
||
| ^1A1 | 2 | 0.2351990 | 6.40009 | 51620.212 | 91.47 |
|
||
| ^1A1 | 3 | 0.2539232 | 6.90960 | 55729.692 | 92.41 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.1356973 | 3.69251 | 29782.113 | 98.79 |
|
||
| ^3A1 | 2 | 0.2214606 | 6.02625 | 48604.994 | 98.33 |
|
||
| ^3A1 | 3 | 0.2500477 | 6.80414 | 54879.122 | 97.92 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.1852178 | 5.04003 | 40650.599 | 91.05 |
|
||
| ^1B1 | 2 | 0.2663561 | 7.24792 | 58458.408 | 91.70 |
|
||
| ^1B1 | 3 | 0.3113334 | 8.47181 | 68329.787 | 91.42 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1668495 | 4.54021 | 36619.236 | 98.46 |
|
||
| ^3B1 | 2 | 0.2592313 | 7.05404 | 56894.697 | 97.97 |
|
||
| ^3B1 | 3 | 0.3026794 | 8.23632 | 66430.443 | 97.99 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.1852178 | 5.04003 | 40650.599 | 91.05 |
|
||
| ^1B2 | 2 | 0.2663561 | 7.24792 | 58458.408 | 91.70 |
|
||
| ^1B2 | 3 | 0.3113334 | 8.47181 | 68329.787 | 91.42 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1668495 | 4.54021 | 36619.236 | 98.46 |
|
||
| ^3B2 | 2 | 0.2592313 | 7.05404 | 56894.697 | 97.97 |
|
||
| ^3B2 | 3 | 0.3026794 | 8.23632 | 66430.443 | 97.99 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.3094693 | 8.42109 | 67920.652 | 91.46 |
|
||
| ^1A2 | 2 | 0.5561951 | 15.13484 | 122070.721 | 68.31 |
|
||
| ^1A2 | 3 | 0.5864464 | 15.95802 | 128710.112 | 84.52 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.3093353 | 8.41744 | 67891.260 | 97.88 |
|
||
| ^3A2 | 2 | 0.5678999 | 15.45334 | 124639.618 | 97.99 |
|
||
| ^3A2 | 3 | 0.5891347 | 16.03117 | 129300.110 | 97.86 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -7.8210013548
|
||
2 ^1A1 -7.7341204858
|
||
3 ^1A1 -7.7153963153
|
||
1 ^3A1 -7.8336221851
|
||
2 ^3A1 -7.7478588296
|
||
3 ^3A1 -7.7192718005
|
||
1 ^1B1 -7.7841017186
|
||
2 ^1B1 -7.7029633702
|
||
3 ^1B1 -7.6579860601
|
||
1 ^3B1 -7.8024699634
|
||
2 ^3B1 -7.7100881650
|
||
3 ^3B1 -7.6666401062
|
||
1 ^1B2 -7.7841017186
|
||
2 ^1B2 -7.7029633702
|
||
3 ^1B2 -7.6579860601
|
||
1 ^3B2 -7.8024699634
|
||
2 ^3B2 -7.7100881650
|
||
3 ^3B2 -7.6666401062
|
||
1 ^1A2 -7.6598502159
|
||
2 ^1A2 -7.4131243455
|
||
3 ^1A2 -7.3828730555
|
||
1 ^3A2 -7.6599841358
|
||
2 ^3A2 -7.4014195891
|
||
3 ^3A2 -7.3801848258
|
||
|
||
|
||
Total SCF energy: -7.9313447491
|
||
Total RSTAR energy: -7.9693194795
|
||
Total CC3 energy: -7.9693194867
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.1483181 | 4.03594 | 32552.067 | 91.52 |
|
||
| ^1A1 | 2 | 0.2351990 | 6.40009 | 51620.211 | 91.47 |
|
||
| ^1A1 | 3 | 0.2539232 | 6.90960 | 55729.693 | 92.41 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.1356973 | 3.69251 | 29782.112 | 98.79 |
|
||
| ^3A1 | 2 | 0.2214607 | 6.02625 | 48604.996 | 98.33 |
|
||
| ^3A1 | 3 | 0.2500477 | 6.80414 | 54879.122 | 97.92 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.1852178 | 5.04003 | 40650.600 | 91.05 |
|
||
| ^1B1 | 2 | 0.2663561 | 7.24792 | 58458.409 | 91.70 |
|
||
| ^1B1 | 3 | 0.3113334 | 8.47181 | 68329.787 | 91.42 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1668495 | 4.54021 | 36619.236 | 98.46 |
|
||
| ^3B1 | 2 | 0.2592313 | 7.05404 | 56894.697 | 97.97 |
|
||
| ^3B1 | 3 | 0.3026794 | 8.23632 | 66430.444 | 97.99 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.1852178 | 5.04003 | 40650.600 | 91.05 |
|
||
| ^1B2 | 2 | 0.2663561 | 7.24792 | 58458.409 | 91.70 |
|
||
| ^1B2 | 3 | 0.3113334 | 8.47181 | 68329.787 | 91.42 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1668495 | 4.54021 | 36619.236 | 98.46 |
|
||
| ^3B2 | 2 | 0.2592313 | 7.05404 | 56894.697 | 97.97 |
|
||
| ^3B2 | 3 | 0.3026794 | 8.23632 | 66430.444 | 97.99 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.3094693 | 8.42109 | 67920.652 | 91.46 |
|
||
| ^1A2 | 2 | 0.5561951 | 15.13484 | 122070.721 | 68.31 |
|
||
| ^1A2 | 3 | 0.5864464 | 15.95802 | 128710.112 | 84.52 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.3093353 | 8.41744 | 67891.260 | 97.88 |
|
||
| ^3A2 | 2 | 0.5678999 | 15.45334 | 124639.618 | 97.99 |
|
||
| ^3A2 | 3 | 0.5891347 | 16.03117 | 129300.110 | 97.86 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -7.8210013528
|
||
2 ^1A1 -7.7341204970
|
||
3 ^1A1 -7.7153963174
|
||
1 ^3A1 -7.8336221995
|
||
2 ^3A1 -7.7478588280
|
||
3 ^3A1 -7.7192718069
|
||
1 ^1B1 -7.7841017249
|
||
2 ^1B1 -7.7029633768
|
||
3 ^1B1 -7.6579860675
|
||
1 ^3B1 -7.8024699686
|
||
2 ^3B1 -7.7100881709
|
||
3 ^3B1 -7.6666401108
|
||
1 ^1B2 -7.7841017249
|
||
2 ^1B2 -7.7029633768
|
||
3 ^1B2 -7.6579860675
|
||
1 ^3B2 -7.8024699686
|
||
2 ^3B2 -7.7100881709
|
||
3 ^3B2 -7.6666401108
|
||
1 ^1A2 -7.6598502226
|
||
2 ^1A2 -7.4131243502
|
||
3 ^1A2 -7.3828730616
|
||
1 ^3A2 -7.6599841413
|
||
2 ^3A2 -7.4014195939
|
||
3 ^3A2 -7.3801848305
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 799.773 211.673
|
||
|
||
|
||
Date and time (Linux) : Sat Jan 18 07:30:27 2020
|
||
Host name : nazare106
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 13 minutes 24 seconds
|
||
Total wall time used in DALTON: 3 minutes 33 seconds
|
||
|
||
|
||
Date and time (Linux) : Sat Jan 18 07:30:27 2020
|
||
Host name : nazare106
|