8837 lines
382 KiB
Plaintext
8837 lines
382 KiB
Plaintext
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************************************************************************
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*************** Dalton - An Electronic Structure Program ***************
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************************************************************************
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This is output from DALTON release Dalton2017.alpha (2017)
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( Web site: http://daltonprogram.org )
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----------------------------------------------------------------------------
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NOTE:
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|
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Dalton is an experimental code for the evaluation of molecular
|
||
properties using (MC)SCF, DFT, CI, and CC wave functions.
|
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The authors accept no responsibility for the performance of
|
||
the code or for the correctness of the results.
|
||
|
||
The code (in whole or part) is provided under a licence and
|
||
is not to be reproduced for further distribution without
|
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the written permission of the authors or their representatives.
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|
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See the home page "http://daltonprogram.org" for further information.
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|
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If results obtained with this code are published,
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the appropriate citations would be both of:
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|
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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,
|
||
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)
|
||
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 : nazare109
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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
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||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
||
| ibraries_2018.3.222/linux/bin/intel64/icc
|
||
C compiler version | icc (ICC) 18.0.3 20180410
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||
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
||
| ibraries_2018.3.222/linux/bin/intel64/icpc
|
||
C++ compiler version | icpc (ICC) 18.0.3 20180410
|
||
Static linking | ON
|
||
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
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||
Git branch | master
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||
Configuration time | 2018-07-26 15:11:23.544354
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|
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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 3.300
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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
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||
"Old" integral transformation used (limited to max 255 basis functions)
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Wave function sections will be executed (SIRIUS module)
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||
--------------------------------------------------------------------------------
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|
||
|
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****************************************************************************
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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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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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|
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Symmetry Independent Centres
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----------------------------
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3 : 0.00000000 0.00000000 -0.41449314 Isotope 1
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1 : 0.00000000 0.00000000 2.88550686 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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|
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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
|
||
|
||
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
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||
|
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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
|
||
|
||
* Character table
|
||
|
||
| E C2z Oxz Oyz
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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 -0.4144931411
|
||
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 2.8855068589
|
||
|
||
|
||
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 : 1.746285 0.000000
|
||
|
||
|
||
Max interatomic separation is 1.7463 Angstrom ( 3.3000 Bohr)
|
||
between atoms 2 and 1, "H " and "Li ".
|
||
|
||
Min HX interatomic separation is 1.7463 Angstrom ( 3.3000 Bohr)
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: H Li 1.746285
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 2.687345 0.000000 1.000000 0.000000
|
||
IC 2.687345 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 188058.84 MHz ( 6.272968 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 0.909090909091 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 1.64202744 4.17361717 13.92168836
|
||
|
||
|
||
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 2.55 seconds
|
||
Total CPU time used in HERMIT: 2.85 seconds
|
||
Total wall time used in HERMIT: 0.73 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
|
||
-2.481103 -0.577372 -0.171678 -0.073847
|
||
|
||
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 : nazare109
|
||
|
||
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 0.86 seconds
|
||
WALL time used in FORMSUP is 0.30 seconds
|
||
@ 1 -7.92928364662 7.66D-01 -7.93D+00 2 0 0 0
|
||
Virial theorem: -V/T = 1.965357
|
||
@ MULPOP Li 0.66; H -0.66;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -7.98096542194 1.61D-01 -5.17D-02 2 0 0 0
|
||
Virial theorem: -V/T = 1.999084
|
||
@ MULPOP Li 0.46; H -0.46;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -7.98501758204 2.52D-02 -4.05D-03 2 0 0 0
|
||
Virial theorem: -V/T = 2.005478
|
||
@ MULPOP Li 0.36; H -0.36;
|
||
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -7.98517186031 4.16D-03 -1.54D-04 2 0 0 0
|
||
Virial theorem: -V/T = 2.006041
|
||
@ MULPOP Li 0.33; H -0.33;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -7.98517961133 1.11D-03 -7.75D-06 2 0 0 0
|
||
Virial theorem: -V/T = 2.005972
|
||
@ MULPOP Li 0.32; H -0.32;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -7.98518040674 2.32D-04 -7.95D-07 2 0 0 0
|
||
Virial theorem: -V/T = 2.005947
|
||
@ MULPOP Li 0.32; H -0.32;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -7.98518043887 3.81D-05 -3.21D-08 2 0 0 0
|
||
Virial theorem: -V/T = 2.005942
|
||
@ MULPOP Li 0.32; H -0.32;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -7.98518043960 2.92D-06 -7.30D-10 2 0 0 0
|
||
Virial theorem: -V/T = 2.005942
|
||
@ MULPOP Li 0.32; H -0.32;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -7.98518043960 2.57D-07 -2.72D-12 2 0 0 0
|
||
|
||
@ *** DIIS converged in 9 iterations !
|
||
@ Converged SCF energy, gradient: -7.985180439605 2.57D-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 -2.45910886 -0.29335563 -0.00716446 0.05097888 0.05818879
|
||
0.13914290 0.16548616 0.17406557 0.22968735 0.31685379
|
||
0.39270931 0.40554964 0.45275822 0.50376649 0.55513720
|
||
0.64759627 0.72653557 0.81225810 0.95757128 0.98703898
|
||
1.22322794 1.23377043
|
||
|
||
2 B1 0.02835297 0.09737230 0.17334910 0.27686006 0.45597088
|
||
0.48418205 0.49274306 0.64986921 0.92859869 0.99665420
|
||
1.23768790 1.29779533 1.33729112 1.44671144 1.48058690
|
||
1.96828873 2.29014919 3.06668014 4.29749574 4.86340405
|
||
|
||
3 B2 0.02835297 0.09737230 0.17334910 0.27686006 0.45597088
|
||
0.48418205 0.49274306 0.64986921 0.92859869 0.99665420
|
||
1.23768790 1.29779533 1.33729112 1.44671144 1.48058690
|
||
1.96828873 2.29014919 3.06668014 4.29749574 4.86340405
|
||
|
||
4 A2 0.16548616 0.45275822 0.50376649 0.98703898 1.23377043
|
||
1.23630932 1.35053778 1.96217969 2.51039920 6.32408148
|
||
8.48336230
|
||
|
||
E(LUMO) : -0.00716446 au (symmetry 1)
|
||
- E(HOMO) : -0.29335563 au (symmetry 1)
|
||
------------------------------------------
|
||
gap : 0.28619117 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 1.374 0.429
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep A1 in C2v )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -7.985180439605
|
||
@ Nuclear repulsion: 0.909090909091
|
||
@ Electronic energy: -8.894271348696
|
||
|
||
@ Final gradient norm: 0.000000256519
|
||
|
||
|
||
Date and time (Linux) : Sat Jan 18 07:26:55 2020
|
||
Host name : nazare109
|
||
|
||
|
||
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 1.0023 -0.0053 -0.0073 0.0558 0.0105 -0.0331 -0.0000
|
||
2 Li :s 0.0086 0.1643 -0.1078 -0.0340 0.0531 -0.0386 -0.0000
|
||
3 Li :s 0.0248 0.0356 -8.0290 35.6640 5.6171 -22.3968 -0.0000
|
||
4 Li :s -0.0056 0.3945 14.1417 -63.6122 -10.0515 38.9430 0.0000
|
||
5 Li :s 0.0003 0.0350 -2.1516 6.6162 1.3609 -2.8937 -0.0000
|
||
6 Li :pz -0.0207 0.0549 0.0326 0.0307 -0.0312 0.0185 0.0000
|
||
7 Li :pz 0.0400 0.1198 0.1081 -0.0087 0.1960 -0.2057 -0.0000
|
||
8 Li :pz 0.0030 0.0688 0.0622 0.6430 -1.4569 1.0332 0.0000
|
||
9 Li :pz -0.0007 0.0107 0.4703 -0.3153 1.5567 -0.6034 -0.0000
|
||
10 Li :dxx -0.0001 -0.0039 0.0266 -0.0644 0.0358 0.1944 -0.3980
|
||
11 Li :dyy -0.0001 -0.0039 0.0266 -0.0644 0.0358 0.1944 0.3980
|
||
12 Li :dzz -0.0010 0.0079 -0.0019 -0.0829 -0.1048 -0.2953 -0.0000
|
||
13 Li :dxx -0.0054 -0.0071 -0.1263 0.3299 -0.1627 -0.8915 1.7839
|
||
14 Li :dyy -0.0054 -0.0071 -0.1263 0.3299 -0.1627 -0.8915 -1.7839
|
||
15 Li :dzz -0.0068 -0.0042 0.0030 0.3981 0.4842 1.3214 0.0000
|
||
16 Li :dxx 0.0005 -0.0359 -1.5291 6.9680 1.1992 -4.0298 -0.8981
|
||
17 Li :dyy 0.0005 -0.0359 -1.5291 6.9680 1.1992 -4.0298 0.8981
|
||
18 Li :dzz 0.0005 -0.0189 -1.6087 6.9159 0.8569 -5.2825 -0.0000
|
||
19 Li :fxxz -0.0026 -0.0014 -0.0015 0.0074 -0.0208 0.0202 -0.0142
|
||
20 Li :fyyz -0.0026 -0.0014 -0.0015 0.0074 -0.0208 0.0202 0.0142
|
||
21 Li :fzzz -0.0030 0.0028 -0.0004 0.0058 -0.0139 0.0163 -0.0000
|
||
22 Li :fxxz -0.0035 -0.0032 0.0052 -0.0130 0.0437 -0.0652 0.0441
|
||
23 Li :fyyz -0.0035 -0.0032 0.0052 -0.0130 0.0437 -0.0652 -0.0441
|
||
24 Li :fzzz -0.0035 -0.0006 0.0043 -0.0120 0.0386 -0.0369 -0.0000
|
||
25 Li :g500 0.0003 -0.0001 0.0062 -0.0102 0.0145 0.0589 -0.1359
|
||
26 Li :g500 0.0005 -0.0003 0.0124 -0.0204 0.0290 0.1177 0.0000
|
||
27 Li :g500 0.0008 0.0001 0.0026 -0.0265 -0.0192 -0.0494 -0.1356
|
||
28 Li :g500 0.0003 -0.0001 0.0062 -0.0102 0.0145 0.0589 0.1359
|
||
29 Li :g500 0.0008 0.0001 0.0026 -0.0265 -0.0192 -0.0494 0.1356
|
||
30 Li :g500 0.0004 0.0013 -0.0036 -0.0164 -0.0326 -0.1083 -0.0000
|
||
31 H :s 0.0046 0.7515 0.1233 0.0355 -0.1556 -0.1962 0.0000
|
||
32 H :s -0.0005 -0.0312 -0.0004 -0.0085 0.0303 0.0379 0.0000
|
||
33 H :s 0.0004 -0.1031 -0.0331 0.0390 -0.1404 -0.0864 -0.0000
|
||
34 H :s -0.0009 0.0545 0.0636 -0.0596 0.3084 0.2604 0.0000
|
||
35 H :pz 0.0012 -0.0002 0.0059 -0.0063 0.0190 0.0336 -0.0000
|
||
36 H :pz -0.0046 -0.0059 -0.0221 0.0248 -0.0689 -0.1283 0.0000
|
||
37 H :pz -0.0006 -0.0041 0.0096 -0.0074 0.0351 0.0569 -0.0000
|
||
44 H :fxxz 0.0005 0.0003 0.0021 -0.0022 0.0068 0.0120 -0.0002
|
||
45 H :fyyz 0.0005 0.0003 0.0021 -0.0022 0.0068 0.0120 0.0002
|
||
46 H :fzzz 0.0004 0.0002 0.0023 -0.0025 0.0072 0.0134 -0.0000
|
||
|
||
Orbital 8 9 10 11 12
|
||
1 Li :s -0.0902 0.0206 0.0295 -0.0095 0.0137
|
||
2 Li :s -0.3514 0.0074 0.0517 0.1226 0.2929
|
||
3 Li :s -62.6440 7.7162 22.1701 -44.8072 -54.4241
|
||
4 Li :s 107.3462 -16.3564 -34.1566 79.9693 93.9165
|
||
5 Li :s -7.0877 1.1933 1.7137 -3.9328 -4.5067
|
||
6 Li :pz 0.0231 0.0414 0.0952 -0.0164 0.0056
|
||
7 Li :pz 0.4119 0.5160 2.0053 0.7461 -0.0205
|
||
8 Li :pz -0.7891 -4.5163 1.0422 1.1476 -1.1204
|
||
9 Li :pz 0.3031 1.1266 0.2259 -0.0748 0.2356
|
||
10 Li :dxx 0.0287 0.1599 -0.0912 0.1880 -0.4392
|
||
11 Li :dyy 0.0287 0.1599 -0.0912 0.1880 -0.4392
|
||
12 Li :dzz 0.1684 -0.3683 0.3277 -0.6971 0.3270
|
||
13 Li :dxx -0.2011 -0.7313 0.4464 -1.0014 1.9514
|
||
14 Li :dyy -0.2011 -0.7313 0.4464 -1.0014 1.9514
|
||
15 Li :dzz -0.8462 1.6327 -1.3970 3.4342 -1.7439
|
||
16 Li :dxx -12.5299 2.1470 4.0371 -9.6169 -12.0744
|
||
17 Li :dyy -12.5299 2.1470 4.0371 -9.6169 -12.0744
|
||
18 Li :dzz -12.2379 0.0985 5.9861 -9.9107 -11.5146
|
||
19 Li :fxxz -0.0192 -0.0534 -0.0569 -0.0212 -0.0284
|
||
20 Li :fyyz -0.0192 -0.0534 -0.0569 -0.0212 -0.0284
|
||
21 Li :fzzz -0.0156 -0.0327 -0.0424 0.0030 -0.0288
|
||
22 Li :fxxz 0.0555 0.1255 0.1196 -0.0109 0.0807
|
||
23 Li :fyyz 0.0555 0.1255 0.1196 -0.0109 0.0807
|
||
24 Li :fzzz 0.0408 0.0586 0.2175 0.0600 0.0612
|
||
25 Li :g500 -0.0095 0.0571 -0.0259 0.0610 -0.1599
|
||
26 Li :g500 -0.0191 0.1141 -0.0519 0.1221 -0.3198
|
||
27 Li :g500 0.0304 -0.0622 0.0830 -0.2028 -0.0465
|
||
28 Li :g500 -0.0095 0.0571 -0.0259 0.0610 -0.1599
|
||
29 Li :g500 0.0304 -0.0622 0.0830 -0.2028 -0.0465
|
||
30 Li :g500 0.0397 -0.1210 0.1245 -0.2523 0.1116
|
||
31 H :s 0.0367 0.3987 -0.3114 0.1235 -0.1285
|
||
32 H :s 0.0082 0.1330 -0.1014 0.0021 0.0312
|
||
33 H :s -0.0749 -1.0647 0.7724 0.2676 -0.3639
|
||
34 H :s 0.1848 4.6341 -5.9172 -3.3680 1.5362
|
||
35 H :pz 0.0107 -0.0360 0.1410 0.2089 -0.0727
|
||
36 H :pz -0.0359 0.1284 -0.5430 -0.7935 0.2639
|
||
37 H :pz 0.0184 -0.1479 0.3988 0.5124 -0.1977
|
||
41 H :dxx 0.0027 0.0527 -0.0552 -0.0309 0.0215
|
||
42 H :dyy 0.0027 0.0527 -0.0552 -0.0309 0.0215
|
||
43 H :dzz 0.0061 0.0591 -0.0512 -0.0452 0.0333
|
||
44 H :fxxz 0.0035 -0.0141 0.0542 0.0772 -0.0266
|
||
45 H :fyyz 0.0035 -0.0141 0.0542 0.0772 -0.0266
|
||
46 H :fzzz 0.0039 -0.0128 0.0534 0.0803 -0.0273
|
||
|
||
Molecular orbitals for symmetry species 2 (B1 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 Li :px 0.0217 0.0720 -0.0275 0.1039 -0.0291 0.0000 0.0216
|
||
2 Li :px 0.1757 -0.2706 -0.0718 1.6728 -0.1781 0.0000 0.0966
|
||
3 Li :px -0.4170 2.0967 -0.2381 -2.8281 0.1688 -0.0000 0.0179
|
||
4 Li :px 1.1895 -1.3514 0.0922 0.9857 -0.0468 -0.0000 -0.0097
|
||
5 Li :dxz -0.0925 -0.0950 -0.7890 0.1000 1.5988 -0.0000 -0.9488
|
||
6 Li :dxz 0.4066 0.3943 3.5393 -0.5539 -7.3757 -0.0000 4.4771
|
||
7 Li :dxz -0.2039 -0.3050 -1.7474 0.0744 1.6249 0.0000 -0.8549
|
||
8 Li :fxxx -0.0084 0.0291 0.0042 -0.0754 0.0322 0.0809 0.0597
|
||
9 Li :fxyy -0.0084 0.0291 0.0042 -0.0754 0.0322 -0.2427 0.0597
|
||
10 Li :fxzz -0.0098 0.0259 -0.0268 -0.0868 -0.1013 -0.0000 -0.2205
|
||
11 Li :fxxx 0.0211 -0.0646 -0.0145 0.1886 -0.1121 -0.2623 -0.1940
|
||
12 Li :fxyy 0.0211 -0.0646 -0.0145 0.1886 -0.1121 0.7870 -0.1940
|
||
13 Li :fxzz 0.0243 -0.0561 0.0755 0.2236 0.4533 0.0000 0.7318
|
||
14 Li :g500 -0.0318 -0.0308 -0.2698 0.0360 0.5569 0.0067 -0.3307
|
||
15 Li :g500 -0.0318 -0.0308 -0.2698 0.0360 0.5569 -0.0202 -0.3307
|
||
16 Li :g500 -0.0318 -0.0308 -0.2695 0.0377 0.5619 0.0000 -0.3302
|
||
17 H :px 0.0016 0.0027 0.0029 0.0003 -0.0435 -0.0000 -0.0598
|
||
18 H :px -0.0034 -0.0062 -0.0175 0.0032 0.1549 0.0000 0.2549
|
||
19 H :px 0.0050 0.0129 -0.0245 -0.0064 -0.1462 -0.0000 -0.2057
|
||
21 H :dxz -0.0016 -0.0005 -0.0073 -0.0043 0.0109 -0.0000 -0.0165
|
||
22 H :fxxx 0.0005 0.0009 0.0017 -0.0002 -0.0167 0.0000 -0.0240
|
||
23 H :fxyy 0.0005 0.0009 0.0017 -0.0002 -0.0167 -0.0001 -0.0240
|
||
24 H :fxzz 0.0006 0.0007 0.0021 0.0009 -0.0139 -0.0000 -0.0196
|
||
|
||
Orbital 8 9 10
|
||
1 Li :px -0.3425 -0.0006 0.0482
|
||
2 Li :px 0.1776 -0.4377 0.2556
|
||
3 Li :px -2.3689 0.1594 0.0650
|
||
4 Li :px 0.6425 -0.0315 -0.0142
|
||
5 Li :dxz 0.1499 1.0675 2.9727
|
||
6 Li :dxz -0.3544 -4.7228 -10.9523
|
||
7 Li :dxz 0.0235 0.3363 1.4186
|
||
8 Li :fxxx -0.1715 -0.0021 0.0112
|
||
9 Li :fxyy -0.1715 -0.0021 0.0112
|
||
10 Li :fxzz -0.1806 0.0386 -0.1144
|
||
11 Li :fxxx 0.4792 0.0769 -0.0599
|
||
12 Li :fxyy 0.4792 0.0769 -0.0599
|
||
13 Li :fxzz 0.5070 -0.6568 0.1280
|
||
14 Li :g500 0.0390 0.3380 1.0342
|
||
15 Li :g500 0.0390 0.3380 1.0342
|
||
16 Li :g500 0.0409 0.3603 1.0421
|
||
17 H :px -0.0051 0.9985 -0.1666
|
||
18 H :px 0.0232 -3.6714 0.6158
|
||
19 H :px -0.0298 2.5806 -0.4412
|
||
21 H :dxz -0.0045 0.0054 0.0248
|
||
22 H :fxxx -0.0023 0.3707 -0.0629
|
||
23 H :fxyy -0.0023 0.3707 -0.0629
|
||
24 H :fxzz -0.0006 0.3716 -0.0620
|
||
|
||
Molecular orbitals for symmetry species 3 (B2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 Li :py 0.0217 0.0720 -0.0275 0.1039 -0.0291 -0.0000 0.0216
|
||
2 Li :py 0.1757 -0.2706 -0.0718 1.6728 -0.1781 0.0000 0.0966
|
||
3 Li :py -0.4170 2.0967 -0.2381 -2.8281 0.1688 -0.0000 0.0179
|
||
4 Li :py 1.1895 -1.3514 0.0922 0.9857 -0.0468 -0.0000 -0.0097
|
||
5 Li :dyz -0.0925 -0.0950 -0.7890 0.1000 1.5988 0.0000 -0.9488
|
||
6 Li :dyz 0.4066 0.3943 3.5393 -0.5539 -7.3757 -0.0000 4.4771
|
||
7 Li :dyz -0.2039 -0.3050 -1.7474 0.0744 1.6249 0.0000 -0.8549
|
||
8 Li :fxxy -0.0084 0.0291 0.0042 -0.0754 0.0322 -0.2427 0.0597
|
||
9 Li :fyyy -0.0084 0.0291 0.0042 -0.0754 0.0322 0.0809 0.0597
|
||
10 Li :fyzz -0.0098 0.0259 -0.0268 -0.0868 -0.1013 -0.0000 -0.2205
|
||
11 Li :fxxy 0.0211 -0.0646 -0.0145 0.1886 -0.1121 0.7870 -0.1940
|
||
12 Li :fyyy 0.0211 -0.0646 -0.0145 0.1886 -0.1121 -0.2623 -0.1940
|
||
13 Li :fyzz 0.0243 -0.0561 0.0755 0.2236 0.4533 -0.0000 0.7318
|
||
14 Li :g500 -0.0318 -0.0308 -0.2698 0.0360 0.5569 -0.0202 -0.3307
|
||
15 Li :g500 -0.0318 -0.0308 -0.2698 0.0360 0.5569 0.0067 -0.3307
|
||
16 Li :g500 -0.0318 -0.0308 -0.2695 0.0377 0.5619 0.0000 -0.3302
|
||
17 H :py 0.0016 0.0027 0.0029 0.0003 -0.0435 0.0000 -0.0598
|
||
18 H :py -0.0034 -0.0062 -0.0175 0.0032 0.1549 -0.0000 0.2549
|
||
19 H :py 0.0050 0.0129 -0.0245 -0.0064 -0.1462 0.0000 -0.2057
|
||
21 H :dyz -0.0016 -0.0005 -0.0073 -0.0043 0.0109 -0.0000 -0.0165
|
||
22 H :fxxy 0.0005 0.0009 0.0017 -0.0002 -0.0167 -0.0001 -0.0240
|
||
23 H :fyyy 0.0005 0.0009 0.0017 -0.0002 -0.0167 0.0000 -0.0240
|
||
24 H :fyzz 0.0006 0.0007 0.0021 0.0009 -0.0139 0.0000 -0.0196
|
||
|
||
Orbital 8 9 10
|
||
1 Li :py -0.3425 -0.0006 0.0482
|
||
2 Li :py 0.1776 -0.4377 0.2556
|
||
3 Li :py -2.3689 0.1594 0.0650
|
||
4 Li :py 0.6425 -0.0315 -0.0142
|
||
5 Li :dyz 0.1499 1.0675 2.9727
|
||
6 Li :dyz -0.3544 -4.7228 -10.9523
|
||
7 Li :dyz 0.0235 0.3363 1.4186
|
||
8 Li :fxxy -0.1715 -0.0021 0.0112
|
||
9 Li :fyyy -0.1715 -0.0021 0.0112
|
||
10 Li :fyzz -0.1806 0.0386 -0.1144
|
||
11 Li :fxxy 0.4792 0.0769 -0.0599
|
||
12 Li :fyyy 0.4792 0.0769 -0.0599
|
||
13 Li :fyzz 0.5070 -0.6568 0.1280
|
||
14 Li :g500 0.0390 0.3380 1.0342
|
||
15 Li :g500 0.0390 0.3380 1.0342
|
||
16 Li :g500 0.0409 0.3603 1.0421
|
||
17 H :py -0.0051 0.9985 -0.1666
|
||
18 H :py 0.0232 -3.6714 0.6158
|
||
19 H :py -0.0298 2.5806 -0.4412
|
||
21 H :dyz -0.0045 0.0054 0.0248
|
||
22 H :fxxy -0.0023 0.3707 -0.0629
|
||
23 H :fyyy -0.0023 0.3707 -0.0629
|
||
24 H :fyzz -0.0006 0.3716 -0.0620
|
||
|
||
Molecular orbitals for symmetry species 4 (A2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 Li :dxy -0.7960 -1.6835 -0.7847 3.0988 0.0000 0.0909 0.2371
|
||
2 Li :dxy 3.5677 7.8051 3.7073 -11.5196 0.0000 -0.3551 -0.8525
|
||
3 Li :dxy -1.7961 -1.6724 -0.7250 1.4492 0.0000 0.0399 0.0899
|
||
4 Li :fxyz -0.0283 0.1520 -0.3655 -0.1454 0.0000 0.4414 1.5238
|
||
5 Li :fxyz 0.0882 -0.5765 1.1463 0.0820 -0.0000 -0.3286 -0.9790
|
||
6 Li :g500 -0.2719 -0.5878 -0.2724 1.0738 0.2887 0.1389 0.0550
|
||
7 Li :g500 -0.2719 -0.5878 -0.2724 1.0738 -0.2887 0.1389 0.0550
|
||
8 Li :g500 -0.2712 -0.5786 -0.3016 1.0777 -0.0000 -0.5990 0.2500
|
||
10 H :dxy -0.0019 0.0054 -0.0089 -0.0005 -0.0000 0.0085 0.0419
|
||
11 H :fxyz -0.0004 0.0000 -0.0024 0.0009 -0.0000 -0.0137 0.0068
|
||
|
||
Orbital 8 9 10
|
||
1 Li :dxy -0.8317 -0.0113 0.0897
|
||
2 Li :dxy 9.9582 0.1352 -0.3284
|
||
3 Li :dxy -0.9629 -0.0052 0.0318
|
||
4 Li :fxyz 0.0055 -0.2320 0.1572
|
||
5 Li :fxyz -0.0068 -0.0650 -0.0787
|
||
6 Li :g500 -1.0993 0.0126 0.0228
|
||
7 Li :g500 -1.0993 0.0126 0.0228
|
||
8 Li :g500 -1.1007 -0.3020 0.1065
|
||
9 H :dxy 0.0002 -0.1516 -0.0419
|
||
10 H :dxy -0.0015 1.2021 -0.0570
|
||
11 H :fxyz -0.0032 0.0093 1.0106
|
||
|
||
Total CPU time used in SIRIUS : 1.46 seconds
|
||
Total wall time used in SIRIUS : 0.45 seconds
|
||
|
||
|
||
Date and time (Linux) : Sat Jan 18 07:26:55 2020
|
||
Host name : nazare109
|
||
|
||
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 -2.4591
|
||
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 : -8.0142018997369036
|
||
Iter. 1: Coupled cluster CC2 energy : -8.0141974137676737
|
||
Iter. 2: Coupled cluster CC2 energy : -8.0143132414930154
|
||
Iter. 3: Coupled cluster CC2 energy : -8.0143210855889642
|
||
Iter. 4: Coupled cluster CC2 energy : -8.0143187655098806
|
||
Iter. 5: Coupled cluster CC2 energy : -8.0143194900813075
|
||
Iter. 6: Coupled cluster CC2 energy : -8.0143196578132851
|
||
Iter. 7: Coupled cluster CC2 energy : -8.0143196282909894
|
||
Iter. 8: Coupled cluster CC2 energy : -8.0143196295234151
|
||
|
||
CC2 energy converged to within 0.10D-07 is -8.014319629523
|
||
Final 2-norm of the CC vector function: 3.01719415D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -7.9851804396
|
||
|
||
Total MP2 energy: -8.0142018997
|
||
|
||
Total CC2 energy: -8.0143196295
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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 0.1357870056 3.6949523803
|
||
2 0.2216390715 6.0311059300
|
||
3 0.2370730664 6.4510862967
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.878532623915315
|
||
@@ 1 2 -7.792680558042983
|
||
@@ 1 3 -7.777246563084856
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.6950 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4069 %
|
||
|
||
Double Excitation Contribution : 4.5931 %
|
||
|
||
||T1||/||T2|| : 4.5576
|
||
|
||
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 | | 0.874521 |
|
||
| 1 1 | 2 1 | 2 | | 0.365112 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.090348 |
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.065574 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.095089 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.063212 |
|
||
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.061370 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.055484 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9646
|
||
|
||
Printed all single excitations greater than 0.195353
|
||
|
||
Printed all double excitations greater than 0.042863
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0311 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7264 %
|
||
|
||
Double Excitation Contribution : 4.2736 %
|
||
|
||
||T1||/||T2|| : 4.7328
|
||
|
||
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 | | -0.222122 |
|
||
| 1 1 | 2 1 | 2 | | 0.723277 |
|
||
| 1 1 | 3 1 | 3 | | 0.571604 |
|
||
| 1 1 | 6 1 | 6 | | 0.212545 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.067214 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.068493 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.069070 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.049979 |
|
||
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.062493 |
|
||
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.055493 |
|
||
| 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | -0.054203 |
|
||
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | 0.049785 |
|
||
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.041394 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9874
|
||
|
||
Printed all single excitations greater than 0.195680
|
||
|
||
Printed all double excitations greater than 0.041345
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.4511 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9117 %
|
||
|
||
Double Excitation Contribution : 4.0883 %
|
||
|
||
||T1||/||T2|| : 4.8435
|
||
|
||
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 | | 0.371750 |
|
||
| 1 1 | 2 1 | 2 | | -0.456982 |
|
||
| 1 1 | 3 1 | 3 | | 0.754595 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.048427 |
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.045092 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.062519 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.041565 |
|
||
| 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | -0.074750 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.056801 |
|
||
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | 0.064441 |
|
||
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.053688 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9707
|
||
|
||
Printed all single excitations greater than 0.195869
|
||
|
||
Printed all double excitations greater than 0.040439
|
||
|
||
--------------------------
|
||
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 0.1158010592 3.1511071151
|
||
2 0.2062395741 5.6120642903
|
||
3 0.2272205129 6.1829846773
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.898518570276607
|
||
@@ 1 2 -7.808080055417022
|
||
@@ 1 3 -7.787099116607711
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.1511 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4776 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.5224 %
|
||
|
||
||T1||/||T2|| : 13.7991
|
||
|
||
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 | | 0.825131 |
|
||
| 1 1 | 2 1 | 2 | | 0.334188 |
|
||
| 1 1 | 3 1 | 3 | | -0.310260 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.024566 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.026410 |
|
||
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.025579 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.026432 |
|
||
| 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | -0.018075 |
|
||
| 1 1 1 1 | 15 1 1 1 | 15 1 | (-) 106 | 0.018053 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9445
|
||
|
||
|
||
Printed all single excitations greater than 0.199477
|
||
|
||
|
||
Printed all double excitations greater than 0.014456
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.6121 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2510 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.7490 %
|
||
|
||
||T1||/||T2|| : 11.5112
|
||
|
||
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 | | 0.482260 |
|
||
| 1 1 | 3 1 | 3 | | 0.749463 |
|
||
| 1 1 | 4 1 | 4 | | 0.223504 |
|
||
| 1 1 | 7 1 | 7 | | -0.257017 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.017868 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.039236 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.017388 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.027534 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.020671 |
|
||
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | 0.019543 |
|
||
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.018507 |
|
||
| 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | 0.023905 |
|
||
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.026637 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9569
|
||
|
||
|
||
Printed all single excitations greater than 0.199250
|
||
|
||
|
||
Printed all double excitations greater than 0.017309
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.1830 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8981 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.1019 %
|
||
|
||
||T1||/||T2|| : 9.4739
|
||
|
||
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 | | -0.523908 |
|
||
| 1 1 | 2 1 | 2 | | 0.650047 |
|
||
| 1 1 | 3 1 | 3 | | -0.254061 |
|
||
| 1 1 | 4 1 | 4 | | -0.304059 |
|
||
| 1 1 | 6 1 | 6 | | 0.293615 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.039490 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.046460 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.034960 |
|
||
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.027046 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.023358 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.028316 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.021575 |
|
||
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | 0.025002 |
|
||
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.023706 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9741
|
||
|
||
|
||
Printed all single excitations greater than 0.198895
|
||
|
||
|
||
Printed all double excitations greater than 0.020994
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.1715245308 4.6674199077
|
||
2 0.2485194370 6.7625578826
|
||
3 0.2954493035 8.0395845122
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.842795098772953
|
||
@@ 2 2 -7.765800192568653
|
||
@@ 2 3 -7.718870326021124
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.6674 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9597 %
|
||
|
||
Double Excitation Contribution : 5.0403 %
|
||
|
||
||T1||/||T2|| : 4.3405
|
||
|
||
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 | | 0.793261 |
|
||
| 2 1 | 2 1 | 2 | | 0.515131 |
|
||
| 2 1 | 3 1 | 3 | | -0.196601 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.085714 |
|
||
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.079826 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.068881 |
|
||
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.060830 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.058041 |
|
||
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.058019 |
|
||
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.045936 |
|
||
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.048519 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9832
|
||
|
||
Printed all single excitations greater than 0.194895
|
||
|
||
Printed all double excitations greater than 0.044901
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7626 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2446 %
|
||
|
||
Double Excitation Contribution : 4.7554 %
|
||
|
||
||T1||/||T2|| : 4.4754
|
||
|
||
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 | | -0.553709 |
|
||
| 2 1 | 2 1 | 2 | | 0.764317 |
|
||
| 2 1 | 4 1 | 4 | | 0.230002 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.059027 |
|
||
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.066817 |
|
||
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.053270 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.045021 |
|
||
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.076054 |
|
||
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.071695 |
|
||
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.061502 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.056769 |
|
||
| 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.055716 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9887
|
||
|
||
Printed all single excitations greater than 0.195187
|
||
|
||
Printed all double excitations greater than 0.043614
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.0396 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7627 %
|
||
|
||
Double Excitation Contribution : 4.2373 %
|
||
|
||
||T1||/||T2|| : 4.7540
|
||
|
||
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 | | 0.948830 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | 0.071505 |
|
||
| 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.082717 |
|
||
| 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | -0.066454 |
|
||
| 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.084243 |
|
||
| 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.068811 |
|
||
| 2 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.044910 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9646
|
||
|
||
Printed all single excitations greater than 0.195717
|
||
|
||
Printed all double excitations greater than 0.041169
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.1573987583 4.2830380853
|
||
2 0.2438078272 6.6343484606
|
||
3 0.2800189749 7.6197039133
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.856920871258255
|
||
@@ 2 2 -7.770511802276055
|
||
@@ 2 3 -7.734300654577017
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.2830 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3556 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.6444 %
|
||
|
||
||T1||/||T2|| : 12.4168
|
||
|
||
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 | | 0.729335 |
|
||
| 2 1 | 2 1 | 2 | | 0.557188 |
|
||
| 2 1 | 3 1 | 3 | | -0.329281 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.027996 |
|
||
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.029222 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.022811 |
|
||
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.025051 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.023486 |
|
||
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.016354 |
|
||
| 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.016387 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9771
|
||
|
||
|
||
Printed all single excitations greater than 0.199355
|
||
|
||
|
||
Printed all double excitations greater than 0.016055
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6343 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9166 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.0834 %
|
||
|
||
||T1||/||T2|| : 9.5550
|
||
|
||
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 | | 0.664917 |
|
||
| 2 1 | 2 1 | 2 | | -0.652638 |
|
||
| 2 1 | 3 1 | 3 | | 0.240022 |
|
||
| 2 1 | 4 1 | 4 | | -0.220472 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.036163 |
|
||
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.037947 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.028285 |
|
||
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.031699 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.029308 |
|
||
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.029448 |
|
||
| 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.029757 |
|
||
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.022494 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.023166 |
|
||
| 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | 0.020964 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9914
|
||
|
||
|
||
Printed all single excitations greater than 0.198914
|
||
|
||
|
||
Printed all double excitations greater than 0.020818
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6197 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1459 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.8541 %
|
||
|
||
||T1||/||T2|| : 10.7739
|
||
|
||
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 | | 0.403321 |
|
||
| 2 1 | 3 1 | 3 | | 0.877105 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.020126 |
|
||
| 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.022617 |
|
||
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.019129 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.020354 |
|
||
| 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | -0.036471 |
|
||
| 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.033273 |
|
||
| 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | 0.026105 |
|
||
| 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.024551 |
|
||
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.028022 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9686
|
||
|
||
|
||
Printed all single excitations greater than 0.199144
|
||
|
||
|
||
Printed all double excitations greater than 0.018484
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.1715245308 4.6674199077
|
||
2 0.2485194370 6.7625578826
|
||
3 0.2954493035 8.0395845122
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.842795098772950
|
||
@@ 3 2 -7.765800192568651
|
||
@@ 3 3 -7.718870326021118
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.6674 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9597 %
|
||
|
||
Double Excitation Contribution : 5.0403 %
|
||
|
||
||T1||/||T2|| : 4.3405
|
||
|
||
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 | | 0.793261 |
|
||
| 3 1 | 2 1 | 2 | | 0.515131 |
|
||
| 3 1 | 3 1 | 3 | | -0.196601 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.085714 |
|
||
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.079826 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.068881 |
|
||
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.060830 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.058041 |
|
||
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.058019 |
|
||
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.045936 |
|
||
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.048519 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9832
|
||
|
||
Printed all single excitations greater than 0.194895
|
||
|
||
Printed all double excitations greater than 0.044901
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7626 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2446 %
|
||
|
||
Double Excitation Contribution : 4.7554 %
|
||
|
||
||T1||/||T2|| : 4.4754
|
||
|
||
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 | | -0.553709 |
|
||
| 3 1 | 2 1 | 2 | | 0.764317 |
|
||
| 3 1 | 4 1 | 4 | | 0.230002 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.059027 |
|
||
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.066817 |
|
||
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.053270 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.045021 |
|
||
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.076054 |
|
||
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.071695 |
|
||
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.061502 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.056769 |
|
||
| 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.055716 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9887
|
||
|
||
Printed all single excitations greater than 0.195187
|
||
|
||
Printed all double excitations greater than 0.043614
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.0396 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7627 %
|
||
|
||
Double Excitation Contribution : 4.2373 %
|
||
|
||
||T1||/||T2|| : 4.7540
|
||
|
||
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 | | 0.948830 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | 0.071505 |
|
||
| 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.082717 |
|
||
| 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | -0.066454 |
|
||
| 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.084243 |
|
||
| 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.068811 |
|
||
| 3 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.044910 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9646
|
||
|
||
Printed all single excitations greater than 0.195717
|
||
|
||
Printed all double excitations greater than 0.041169
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.1573987583 4.2830380853
|
||
2 0.2438078272 6.6343484606
|
||
3 0.2800189749 7.6197039133
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.856920871258255
|
||
@@ 3 2 -7.770511802276054
|
||
@@ 3 3 -7.734300654577015
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.2830 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3556 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.6444 %
|
||
|
||
||T1||/||T2|| : 12.4168
|
||
|
||
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 | | 0.729335 |
|
||
| 3 1 | 2 1 | 2 | | 0.557188 |
|
||
| 3 1 | 3 1 | 3 | | -0.329281 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.027996 |
|
||
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.029222 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.022811 |
|
||
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.025051 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.023486 |
|
||
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.016354 |
|
||
| 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.016387 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9771
|
||
|
||
|
||
Printed all single excitations greater than 0.199355
|
||
|
||
|
||
Printed all double excitations greater than 0.016055
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6343 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9166 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.0834 %
|
||
|
||
||T1||/||T2|| : 9.5550
|
||
|
||
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 | | 0.664917 |
|
||
| 3 1 | 2 1 | 2 | | -0.652638 |
|
||
| 3 1 | 3 1 | 3 | | 0.240022 |
|
||
| 3 1 | 4 1 | 4 | | -0.220472 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.036163 |
|
||
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.037947 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.028285 |
|
||
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.031699 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.029308 |
|
||
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.029448 |
|
||
| 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.029757 |
|
||
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.022494 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.023166 |
|
||
| 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | 0.020964 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9914
|
||
|
||
|
||
Printed all single excitations greater than 0.198914
|
||
|
||
|
||
Printed all double excitations greater than 0.020818
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6197 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1459 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.8541 %
|
||
|
||
||T1||/||T2|| : 10.7739
|
||
|
||
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 | | 0.403321 |
|
||
| 3 1 | 3 1 | 3 | | 0.877105 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.020126 |
|
||
| 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.022617 |
|
||
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.019129 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.020354 |
|
||
| 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | -0.036471 |
|
||
| 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.033273 |
|
||
| 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | 0.026105 |
|
||
| 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.024551 |
|
||
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.028022 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9686
|
||
|
||
|
||
Printed all single excitations greater than 0.199144
|
||
|
||
|
||
Printed all double excitations greater than 0.018484
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.2930329571 7.9738323806
|
||
2 0.5555577262 15.1174947373
|
||
3 0.5760033671 15.6738489279
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.721286672467680
|
||
@@ 4 2 -7.458761903364337
|
||
@@ 4 3 -7.438316262441373
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.9738 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2488 %
|
||
|
||
Double Excitation Contribution : 4.7512 %
|
||
|
||
||T1||/||T2|| : 4.4774
|
||
|
||
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 | | 0.967256 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | 0.094833 |
|
||
| 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | -0.091852 |
|
||
| 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | -0.081375 |
|
||
| 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | 0.072880 |
|
||
| 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.069978 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9848
|
||
|
||
Printed all single excitations greater than 0.195191
|
||
|
||
Printed all double excitations greater than 0.043594
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1175 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4964 %
|
||
|
||
Double Excitation Contribution : 5.5036 %
|
||
|
||
||T1||/||T2|| : 4.1437
|
||
|
||
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 | | 0.811087 |
|
||
| 4 1 | 3 1 | 3 | | 0.517081 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.050845 |
|
||
| 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | 0.077285 |
|
||
| 4 1 1 1 | 3 5 1 1 | 3 5 | 623 | -0.070750 |
|
||
| 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | -0.064495 |
|
||
| 4 1 1 1 | 7 5 1 1 | 7 5 | 627 | 0.054961 |
|
||
| 4 1 1 1 | 9 5 1 1 | 9 5 | 629 | 0.053813 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9741
|
||
|
||
Printed all single excitations greater than 0.194418
|
||
|
||
Printed all double excitations greater than 0.046920
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6738 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9989 %
|
||
|
||
Double Excitation Contribution : 5.0011 %
|
||
|
||
||T1||/||T2|| : 4.3584
|
||
|
||
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 | | 0.529618 |
|
||
| 4 1 | 3 1 | 3 | | -0.814228 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 3 3 1 1 | 3 3 | 51 | 0.053077 |
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.046831 |
|
||
| 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | 0.057635 |
|
||
| 4 1 1 1 | 3 5 1 1 | 3 5 | 623 | -0.050478 |
|
||
| 4 1 1 1 | 1 9 1 1 | 1 9 | 665 | -0.058304 |
|
||
| 4 1 1 1 | 3 9 1 1 | 3 9 | 667 | 0.058575 |
|
||
| 4 1 1 1 | 4 9 1 1 | 4 9 | 668 | 0.055502 |
|
||
| 4 1 1 1 | 7 9 1 1 | 7 9 | 671 | -0.056118 |
|
||
| 4 1 1 1 | 9 9 1 1 | 9 9 | 673 | -0.050592 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9849
|
||
|
||
Printed all single excitations greater than 0.194935
|
||
|
||
Printed all double excitations greater than 0.044726
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.2941529920 8.0043100807
|
||
2 0.5570326866 15.1576304525
|
||
3 0.5746432643 15.6368386476
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.720166637564673
|
||
@@ 4 2 -7.457286942927045
|
||
@@ 4 3 -7.439676365258721
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.0043 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0614 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.9386 %
|
||
|
||
||T1||/||T2|| : 10.2732
|
||
|
||
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 | | 0.985621 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | -0.042441 |
|
||
| 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | 0.042657 |
|
||
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | 0.034469 |
|
||
| 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | -0.036001 |
|
||
| 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.033736 |
|
||
| 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | 0.020534 |
|
||
| 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | -0.020941 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9897
|
||
|
||
|
||
Printed all single excitations greater than 0.199059
|
||
|
||
|
||
Printed all double excitations greater than 0.019377
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1576 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1133 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.8867 %
|
||
|
||
||T1||/||T2|| : 10.5724
|
||
|
||
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 | | 0.758023 |
|
||
| 4 1 | 3 1 | 3 | | 0.629132 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.032712 |
|
||
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | 0.031026 |
|
||
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.027530 |
|
||
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.024763 |
|
||
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | -0.023636 |
|
||
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | -0.019662 |
|
||
| 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | 0.020132 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9875
|
||
|
||
|
||
Printed all single excitations greater than 0.199111
|
||
|
||
|
||
Printed all double excitations greater than 0.018833
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6368 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1131 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.8869 %
|
||
|
||
||T1||/||T2|| : 10.5714
|
||
|
||
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 | | -0.635090 |
|
||
| 4 1 | 3 1 | 3 | | 0.762427 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.029927 |
|
||
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.028259 |
|
||
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.024168 |
|
||
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.022652 |
|
||
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.021394 |
|
||
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | -0.027488 |
|
||
| 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | 0.026344 |
|
||
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | 0.022039 |
|
||
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | -0.021443 |
|
||
| 4 1 1 1 | 9 9 1 1 | 9 9 | (-) 673 | -0.021832 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9954
|
||
|
||
|
||
Printed all single excitations greater than 0.199111
|
||
|
||
|
||
Printed all double excitations greater than 0.018835
|
||
|
||
|
||
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 : -8.0143196295234151
|
||
Iter. 1: Coupled cluster CCSD energy : -8.0191787151098257
|
||
Iter. 2: Coupled cluster CCSD energy : -8.0219787373673732
|
||
Iter. 3: Coupled cluster CCSD energy : -8.0220948561994057
|
||
Iter. 4: Coupled cluster CCSD energy : -8.0221428516014512
|
||
Iter. 5: Coupled cluster CCSD energy : -8.0221620607724553
|
||
Iter. 6: Coupled cluster CCSD energy : -8.0221623287247983
|
||
Iter. 7: Coupled cluster CCSD energy : -8.0221605947488808
|
||
Iter. 8: Coupled cluster CCSD energy : -8.0221625284408908
|
||
Iter. 9: Coupled cluster CCSD energy : -8.0221625445306692
|
||
Iter. 10: Coupled cluster CCSD energy : -8.0221625291829124
|
||
Iter. 11: Coupled cluster CCSD energy : -8.0221625391167972
|
||
|
||
CCSD energy converged to within 0.10D-07 is -8.022162539117
|
||
Final 2-norm of the CC vector function: 1.35903132D-06
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -7.9851804396
|
||
|
||
Total RSTAR energy: -8.0143196295
|
||
|
||
Total CCSD energy: -8.0221625391
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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 0.1263879470 3.4391909842
|
||
2 0.2145532162 5.8382899992
|
||
3 0.2306309679 6.2757878793
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.895774592157052
|
||
@@ 1 2 -7.807609322928905
|
||
@@ 1 3 -7.791531571178099
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.4392 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.6540 %
|
||
|
||
Double Excitation Contribution : 10.3460 %
|
||
|
||
||T1||/||T2|| : 2.9437
|
||
|
||
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 | | 0.841723 |
|
||
| 1 1 | 2 1 | 2 | | 0.359019 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.104990 |
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.081391 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.127769 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.103095 |
|
||
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.099821 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.089089 |
|
||
| 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | -0.076007 |
|
||
| 1 1 1 1 | 15 1 1 1 | 15 1 | 106 | 0.072402 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9544
|
||
|
||
Printed all single excitations greater than 0.189372
|
||
|
||
Printed all double excitations greater than 0.064330
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.8383 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.1229 %
|
||
|
||
Double Excitation Contribution : 8.8771 %
|
||
|
||
||T1||/||T2|| : 3.2039
|
||
|
||
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 | | -0.192500 |
|
||
| 1 1 | 2 1 | 2 | | 0.682462 |
|
||
| 1 1 | 3 1 | 3 | | 0.591032 |
|
||
| 1 1 | 6 1 | 6 | | 0.208042 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076091 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.093008 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.067613 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.070460 |
|
||
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.082092 |
|
||
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.080254 |
|
||
| 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | -0.074724 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.065796 |
|
||
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | 0.084628 |
|
||
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.073773 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9773
|
||
|
||
Printed all single excitations greater than 0.190917
|
||
|
||
Printed all double excitations greater than 0.059589
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.2758 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.4380 %
|
||
|
||
Double Excitation Contribution : 8.5620 %
|
||
|
||
||T1||/||T2|| : 3.2680
|
||
|
||
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 | | 0.396241 |
|
||
| 1 1 | 2 1 | 2 | | -0.468388 |
|
||
| 1 1 | 3 1 | 3 | | 0.700791 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.085449 |
|
||
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.058612 |
|
||
| 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | -0.088269 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.083305 |
|
||
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | 0.095567 |
|
||
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.080342 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9532
|
||
|
||
Printed all single excitations greater than 0.191246
|
||
|
||
Printed all double excitations greater than 0.058522
|
||
|
||
--------------------------
|
||
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 0.1122164102 3.0535638518
|
||
2 0.2018944522 5.4938275085
|
||
3 0.2223330065 6.0499888617
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.909946128946329
|
||
@@ 1 2 -7.820268086921875
|
||
@@ 1 3 -7.799829532642091
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.0536 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6273 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.3727 %
|
||
|
||
||T1||/||T2|| : 8.4764
|
||
|
||
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 | | 0.831770 |
|
||
| 1 1 | 2 1 | 2 | | 0.346186 |
|
||
| 1 1 | 3 1 | 3 | | -0.289902 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.034112 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.038136 |
|
||
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.041321 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.042176 |
|
||
| 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | -0.030301 |
|
||
| 1 1 1 1 | 13 1 1 1 | 13 1 | (-) 79 | -0.026678 |
|
||
| 1 1 1 1 | 15 1 1 1 | 15 1 | (-) 106 | 0.035439 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9512
|
||
|
||
|
||
Printed all single excitations greater than 0.198623
|
||
|
||
|
||
Printed all double excitations greater than 0.023432
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.4938 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1940 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.8060 %
|
||
|
||
||T1||/||T2|| : 7.3736
|
||
|
||
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 | | 0.500251 |
|
||
| 1 1 | 3 1 | 3 | | 0.748538 |
|
||
| 1 1 | 4 1 | 4 | | 0.218208 |
|
||
| 1 1 | 7 1 | 7 | | -0.246961 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.027806 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.049217 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.044405 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.031437 |
|
||
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | 0.034410 |
|
||
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.031646 |
|
||
| 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | 0.032224 |
|
||
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.037404 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9643
|
||
|
||
|
||
Printed all single excitations greater than 0.198186
|
||
|
||
|
||
Printed all double excitations greater than 0.026878
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0500 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7855 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.2145 %
|
||
|
||
||T1||/||T2|| : 6.6451
|
||
|
||
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 | | -0.513700 |
|
||
| 1 1 | 2 1 | 2 | | 0.631344 |
|
||
| 1 1 | 3 1 | 3 | | -0.309759 |
|
||
| 1 1 | 4 1 | 4 | | -0.299972 |
|
||
| 1 1 | 6 1 | 6 | | 0.288053 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.047952 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.053344 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.046095 |
|
||
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.038470 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.034165 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.032971 |
|
||
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | 0.035639 |
|
||
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.034695 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9720
|
||
|
||
|
||
Printed all single excitations greater than 0.197773
|
||
|
||
|
||
Printed all double excitations greater than 0.029762
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.1624106565 4.4194187751
|
||
2 0.2416557732 6.5757880921
|
||
3 0.2869029996 7.8070277518
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.859751882570491
|
||
@@ 2 2 -7.780506765878815
|
||
@@ 2 3 -7.735259539564206
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.4194 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.5652 %
|
||
|
||
Double Excitation Contribution : 10.4348 %
|
||
|
||
||T1||/||T2|| : 2.9297
|
||
|
||
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 | | 0.757330 |
|
||
| 2 1 | 2 1 | 2 | | 0.512650 |
|
||
| 2 1 | 3 1 | 3 | | -0.203592 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.098449 |
|
||
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.098849 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.090338 |
|
||
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.091928 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.086038 |
|
||
| 2 1 1 1 | 15 1 1 1 | 15 1 | 15 | 0.068451 |
|
||
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.072083 |
|
||
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.067760 |
|
||
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.068494 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9698
|
||
|
||
Printed all single excitations greater than 0.189278
|
||
|
||
Printed all double excitations greater than 0.064606
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5758 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.5644 %
|
||
|
||
Double Excitation Contribution : 9.4356 %
|
||
|
||
||T1||/||T2|| : 3.0981
|
||
|
||
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 | | -0.562397 |
|
||
| 2 1 | 2 1 | 2 | | 0.726225 |
|
||
| 2 1 | 4 1 | 4 | | 0.229372 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.065735 |
|
||
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.074252 |
|
||
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.073687 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.070338 |
|
||
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.091932 |
|
||
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.089987 |
|
||
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.085720 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.084311 |
|
||
| 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.080365 |
|
||
| 2 1 1 1 | 6 3 1 1 | 6 3 | 54 | -0.063993 |
|
||
| 2 1 1 1 | 11 3 1 1 | 11 3 | 59 | 0.066122 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9810
|
||
|
||
Printed all single excitations greater than 0.190331
|
||
|
||
Printed all double excitations greater than 0.061435
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8070 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.5587 %
|
||
|
||
Double Excitation Contribution : 9.4413 %
|
||
|
||
||T1||/||T2|| : 3.0971
|
||
|
||
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 | | 0.917565 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | 0.104790 |
|
||
| 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.118917 |
|
||
| 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | -0.101929 |
|
||
| 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.124265 |
|
||
| 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.109083 |
|
||
| 2 1 1 1 | 2 5 1 1 | 2 5 | 98 | -0.065684 |
|
||
| 2 1 1 1 | 5 5 1 1 | 5 5 | 101 | -0.065484 |
|
||
| 2 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.082233 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9592
|
||
|
||
Printed all single excitations greater than 0.190325
|
||
|
||
Printed all double excitations greater than 0.061453
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.1506317204 4.0988976168
|
||
2 0.2378866131 6.4732240281
|
||
3 0.2732340110 7.4350756512
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.871530818763077
|
||
@@ 2 2 -7.784275925991860
|
||
@@ 2 3 -7.748928528166332
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.0989 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0292 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.9708 %
|
||
|
||
||T1||/||T2|| : 7.0527
|
||
|
||
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 | | 0.726178 |
|
||
| 2 1 | 2 1 | 2 | | 0.558995 |
|
||
| 2 1 | 3 1 | 3 | | -0.315611 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.041504 |
|
||
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.042887 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.037653 |
|
||
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.040696 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.038495 |
|
||
| 2 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.028099 |
|
||
| 2 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | -0.030523 |
|
||
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.030364 |
|
||
| 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.030375 |
|
||
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.028205 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9757
|
||
|
||
|
||
Printed all single excitations greater than 0.198019
|
||
|
||
|
||
Printed all double excitations greater than 0.028077
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.4732 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6864 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.3136 %
|
||
|
||
||T1||/||T2|| : 6.4979
|
||
|
||
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 | | 0.657977 |
|
||
| 2 1 | 2 1 | 2 | | -0.657851 |
|
||
| 2 1 | 3 1 | 3 | | 0.213581 |
|
||
| 2 1 | 4 1 | 4 | | -0.228927 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.040540 |
|
||
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.043280 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.036505 |
|
||
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.043444 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.042113 |
|
||
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.039216 |
|
||
| 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.040396 |
|
||
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.034864 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.036931 |
|
||
| 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | 0.034265 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9895
|
||
|
||
|
||
Printed all single excitations greater than 0.197673
|
||
|
||
|
||
Printed all double excitations greater than 0.030421
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4351 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8492 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.1508 %
|
||
|
||
||T1||/||T2|| : 6.7449
|
||
|
||
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 | | 0.363129 |
|
||
| 2 1 | 3 1 | 3 | | 0.887085 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | -0.053362 |
|
||
| 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.050486 |
|
||
| 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | 0.042601 |
|
||
| 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.044068 |
|
||
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.046006 |
|
||
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | 0.031420 |
|
||
| 2 1 1 1 | 7 5 1 1 | 7 5 | (-) 103 | -0.031309 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9654
|
||
|
||
|
||
Printed all single excitations greater than 0.197837
|
||
|
||
|
||
Printed all double excitations greater than 0.029331
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.1624106565 4.4194187751
|
||
2 0.2416557732 6.5757880921
|
||
3 0.2869029996 7.8070277518
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.859751882570493
|
||
@@ 3 2 -7.780506765878817
|
||
@@ 3 3 -7.735259539564195
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.4194 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.5652 %
|
||
|
||
Double Excitation Contribution : 10.4348 %
|
||
|
||
||T1||/||T2|| : 2.9297
|
||
|
||
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 | | 0.757330 |
|
||
| 3 1 | 2 1 | 2 | | 0.512650 |
|
||
| 3 1 | 3 1 | 3 | | -0.203592 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.098449 |
|
||
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.098849 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.090338 |
|
||
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.091928 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.086038 |
|
||
| 3 1 1 1 | 15 1 1 1 | 15 1 | 15 | 0.068451 |
|
||
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.072083 |
|
||
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.067760 |
|
||
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.068494 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9698
|
||
|
||
Printed all single excitations greater than 0.189278
|
||
|
||
Printed all double excitations greater than 0.064606
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5758 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.5644 %
|
||
|
||
Double Excitation Contribution : 9.4356 %
|
||
|
||
||T1||/||T2|| : 3.0981
|
||
|
||
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 | | -0.562397 |
|
||
| 3 1 | 2 1 | 2 | | 0.726225 |
|
||
| 3 1 | 4 1 | 4 | | 0.229372 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.065735 |
|
||
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.074252 |
|
||
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.073687 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.070338 |
|
||
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.091932 |
|
||
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.089987 |
|
||
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.085720 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.084311 |
|
||
| 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.080365 |
|
||
| 3 1 1 1 | 6 3 1 1 | 6 3 | 54 | -0.063993 |
|
||
| 3 1 1 1 | 11 3 1 1 | 11 3 | 59 | 0.066122 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9810
|
||
|
||
Printed all single excitations greater than 0.190331
|
||
|
||
Printed all double excitations greater than 0.061435
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8070 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.5587 %
|
||
|
||
Double Excitation Contribution : 9.4413 %
|
||
|
||
||T1||/||T2|| : 3.0971
|
||
|
||
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 | | 0.917565 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | 0.104790 |
|
||
| 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.118917 |
|
||
| 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | -0.101929 |
|
||
| 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.124265 |
|
||
| 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.109083 |
|
||
| 3 1 1 1 | 2 5 1 1 | 2 5 | 98 | -0.065684 |
|
||
| 3 1 1 1 | 5 5 1 1 | 5 5 | 101 | -0.065484 |
|
||
| 3 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.082233 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9592
|
||
|
||
Printed all single excitations greater than 0.190325
|
||
|
||
Printed all double excitations greater than 0.061453
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.1506317204 4.0988976168
|
||
2 0.2378866131 6.4732240281
|
||
3 0.2732340110 7.4350756512
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.871530818763079
|
||
@@ 3 2 -7.784275925991863
|
||
@@ 3 3 -7.748928528166326
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.0989 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0292 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.9708 %
|
||
|
||
||T1||/||T2|| : 7.0527
|
||
|
||
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 | | 0.726178 |
|
||
| 3 1 | 2 1 | 2 | | 0.558995 |
|
||
| 3 1 | 3 1 | 3 | | -0.315611 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.041504 |
|
||
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.042887 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.037653 |
|
||
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.040696 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.038495 |
|
||
| 3 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.028099 |
|
||
| 3 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | -0.030523 |
|
||
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.030364 |
|
||
| 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.030375 |
|
||
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.028205 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9757
|
||
|
||
|
||
Printed all single excitations greater than 0.198019
|
||
|
||
|
||
Printed all double excitations greater than 0.028077
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.4732 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6864 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.3136 %
|
||
|
||
||T1||/||T2|| : 6.4979
|
||
|
||
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 | | 0.657977 |
|
||
| 3 1 | 2 1 | 2 | | -0.657851 |
|
||
| 3 1 | 3 1 | 3 | | 0.213581 |
|
||
| 3 1 | 4 1 | 4 | | -0.228927 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.040540 |
|
||
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.043280 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.036505 |
|
||
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.043444 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.042113 |
|
||
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.039216 |
|
||
| 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.040396 |
|
||
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.034864 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.036931 |
|
||
| 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | 0.034265 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9895
|
||
|
||
|
||
Printed all single excitations greater than 0.197673
|
||
|
||
|
||
Printed all double excitations greater than 0.030421
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4351 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8492 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.1508 %
|
||
|
||
||T1||/||T2|| : 6.7449
|
||
|
||
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 | | 0.363129 |
|
||
| 3 1 | 3 1 | 3 | | 0.887085 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | -0.053362 |
|
||
| 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.050486 |
|
||
| 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | 0.042601 |
|
||
| 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.044068 |
|
||
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.046006 |
|
||
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | 0.031420 |
|
||
| 3 1 1 1 | 7 5 1 1 | 7 5 | (-) 103 | -0.031309 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9654
|
||
|
||
|
||
Printed all single excitations greater than 0.197837
|
||
|
||
|
||
Printed all double excitations greater than 0.029331
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.2855311921 7.7696989719
|
||
2 0.5328952007 14.5008160506
|
||
3 0.5567297578 15.1493873416
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.736631347026844
|
||
@@ 4 2 -7.489267338389392
|
||
@@ 4 3 -7.465432781280800
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.7697 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.4345 %
|
||
|
||
Double Excitation Contribution : 9.5655 %
|
||
|
||
||T1||/||T2|| : 3.0748
|
||
|
||
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 | | 0.941980 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | 0.116226 |
|
||
| 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | -0.119311 |
|
||
| 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | -0.106694 |
|
||
| 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | 0.113154 |
|
||
| 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.106546 |
|
||
| 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | -0.075347 |
|
||
| 4 1 1 1 | 2 2 1 1 | 2 2 | 589 | -0.065964 |
|
||
| 4 1 1 1 | 4 2 1 1 | 4 2 | 591 | 0.082682 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9836
|
||
|
||
Printed all single excitations greater than 0.190194
|
||
|
||
Printed all double excitations greater than 0.061856
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5008 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 47.9673 %
|
||
|
||
Double Excitation Contribution : 52.0327 %
|
||
|
||
||T1||/||T2|| : 0.9601
|
||
|
||
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 | | 0.358152 |
|
||
| 4 1 | 3 1 | 3 | | 0.580233 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.202301 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.208124 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | 0.196514 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | -0.208124 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.197117 |
|
||
| 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | 0.202875 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | 49 | 0.196514 |
|
||
| 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | 0.202875 |
|
||
| 3 2 1 1 | 3 3 1 1 | 3 3 | 51 | -0.167628 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9050
|
||
|
||
Printed all single excitations greater than 0.138517
|
||
|
||
Printed all double excitations greater than 0.144267
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1494 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 72.8889 %
|
||
|
||
Double Excitation Contribution : 27.1111 %
|
||
|
||
||T1||/||T2|| : 1.6397
|
||
|
||
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 | | 0.846838 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.158263 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.138115 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.141544 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.138115 |
|
||
| 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | -0.107579 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | 49 | -0.141543 |
|
||
| 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | -0.107579 |
|
||
| 3 2 1 1 | 3 3 1 1 | 3 3 | 51 | 0.106000 |
|
||
| 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | 0.115888 |
|
||
| 4 1 1 1 | 3 5 1 1 | 3 5 | 623 | -0.112248 |
|
||
| 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | -0.107834 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9447
|
||
|
||
Printed all single excitations greater than 0.170750
|
||
|
||
Printed all double excitations greater than 0.104137
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.2853920420 7.7659125065
|
||
2 0.5473539877 14.8942596589
|
||
3 0.5656920394 15.3932634283
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.736770497072087
|
||
@@ 4 2 -7.474808551390499
|
||
@@ 4 3 -7.456470499730265
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.7659 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5806 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.4194 %
|
||
|
||
||T1||/||T2|| : 6.3508
|
||
|
||
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 | | 0.977902 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | -0.059562 |
|
||
| 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | 0.061220 |
|
||
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | 0.054190 |
|
||
| 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | -0.058220 |
|
||
| 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.054888 |
|
||
| 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | 0.039325 |
|
||
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 589 | 0.033947 |
|
||
| 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | -0.042871 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9887
|
||
|
||
|
||
Printed all single excitations greater than 0.197566
|
||
|
||
|
||
Printed all double excitations greater than 0.031109
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.8943 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5052 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.4948 %
|
||
|
||
||T1||/||T2|| : 6.2517
|
||
|
||
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 | | 0.775038 |
|
||
| 4 1 | 3 1 | 3 | | 0.593637 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.047876 |
|
||
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | 0.047538 |
|
||
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.044529 |
|
||
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.043603 |
|
||
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | -0.040660 |
|
||
| 4 1 1 1 | 10 5 1 1 | 10 5 | (-) 630 | 0.033263 |
|
||
| 4 1 1 1 | 4 6 1 1 | 4 6 | (-) 635 | -0.035312 |
|
||
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | -0.035554 |
|
||
| 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | 0.034261 |
|
||
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | 0.032440 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
|
||
Printed all single excitations greater than 0.197489
|
||
|
||
|
||
Printed all double excitations greater than 0.031590
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3933 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6106 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.3894 %
|
||
|
||
||T1||/||T2|| : 6.3915
|
||
|
||
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 | | -0.597540 |
|
||
| 4 1 | 3 1 | 3 | | 0.782517 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.037312 |
|
||
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.037851 |
|
||
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.034630 |
|
||
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.035285 |
|
||
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.033428 |
|
||
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | -0.045120 |
|
||
| 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | 0.045796 |
|
||
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | 0.040182 |
|
||
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | -0.042471 |
|
||
| 4 1 1 1 | 9 9 1 1 | 9 9 | (-) 673 | -0.039773 |
|
||
| 4 1 1 1 | 4 10 1 1 | 4 10 | (-) 679 | -0.031889 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9929
|
||
|
||
|
||
Printed all single excitations greater than 0.197596
|
||
|
||
|
||
Printed all double excitations greater than 0.030915
|
||
|
||
|
||
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 : -8.0221625391167972
|
||
Iter. 1: Coupled cluster CC3 energy : -8.0221625479196366
|
||
|
||
CC3 energy converged to within 0.10D-07 is -8.022162547920
|
||
Final 2-norm of the CC vector function: 4.32401091D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -7.9851804396
|
||
|
||
Total RSTAR energy: -8.0221625391
|
||
|
||
Total CC3 energy: -8.0221625479
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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= 0.230631
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1263879717 3.4391916572
|
||
2 0.2145532190 5.8382900755
|
||
3 0.2306309761 6.2757881027
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.895774576228949
|
||
@@ 1 2 -7.807609328925878
|
||
@@ 1 3 -7.791531571771479
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.4392 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.6540 %
|
||
|
||
Double Excitation Contribution : 10.3460 %
|
||
|
||
||T1||/||T2|| : 2.9437
|
||
|
||
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 | | 0.841723 |
|
||
| 1 1 | 2 1 | 2 | | 0.359019 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.104990 |
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.081391 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.127769 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.103095 |
|
||
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.099821 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.089089 |
|
||
| 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | -0.076007 |
|
||
| 1 1 1 1 | 15 1 1 1 | 15 1 | 106 | 0.072402 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9544
|
||
|
||
Printed all single excitations greater than 0.189372
|
||
|
||
Printed all double excitations greater than 0.064330
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.8383 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.1229 %
|
||
|
||
Double Excitation Contribution : 8.8771 %
|
||
|
||
||T1||/||T2|| : 3.2039
|
||
|
||
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 | | -0.192500 |
|
||
| 1 1 | 2 1 | 2 | | 0.682462 |
|
||
| 1 1 | 3 1 | 3 | | 0.591032 |
|
||
| 1 1 | 6 1 | 6 | | 0.208042 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076091 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.093008 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.067613 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.070460 |
|
||
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.082092 |
|
||
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.080254 |
|
||
| 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | -0.074724 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.065796 |
|
||
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | 0.084628 |
|
||
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.073773 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9773
|
||
|
||
Printed all single excitations greater than 0.190917
|
||
|
||
Printed all double excitations greater than 0.059589
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.2758 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.4380 %
|
||
|
||
Double Excitation Contribution : 8.5620 %
|
||
|
||
||T1||/||T2|| : 3.2680
|
||
|
||
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 | | 0.396241 |
|
||
| 1 1 | 2 1 | 2 | | -0.468388 |
|
||
| 1 1 | 3 1 | 3 | | 0.700791 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.085449 |
|
||
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.058612 |
|
||
| 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | -0.088269 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.083305 |
|
||
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | 0.095567 |
|
||
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.080342 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9532
|
||
|
||
Printed all single excitations greater than 0.191246
|
||
|
||
Printed all double excitations greater than 0.058522
|
||
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= 0.230631
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.126388 3.439192
|
||
2 0.214553 5.838290
|
||
3 0.230631 6.275788
|
||
|
||
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 -7.791531571771396
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.4392 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.6540 %
|
||
|
||
Double Excitation Contribution : 10.3460 %
|
||
|
||
||T1||/||T2|| : 2.9437
|
||
|
||
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 | | 0.841723 |
|
||
| 1 1 | 2 1 | 2 | | 0.359019 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.104990 |
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.081391 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.127769 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.103095 |
|
||
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.099821 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.089089 |
|
||
| 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | -0.076007 |
|
||
| 1 1 1 1 | 15 1 1 1 | 15 1 | 106 | 0.072402 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9544
|
||
|
||
Printed all single excitations greater than 0.189372
|
||
|
||
Printed all double excitations greater than 0.064330
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.8383 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.1229 %
|
||
|
||
Double Excitation Contribution : 8.8771 %
|
||
|
||
||T1||/||T2|| : 3.2039
|
||
|
||
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 | | -0.192500 |
|
||
| 1 1 | 2 1 | 2 | | 0.682462 |
|
||
| 1 1 | 3 1 | 3 | | 0.591032 |
|
||
| 1 1 | 6 1 | 6 | | 0.208042 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076091 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.093008 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.067613 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.070460 |
|
||
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.082092 |
|
||
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.080254 |
|
||
| 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | -0.074724 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.065796 |
|
||
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | 0.084628 |
|
||
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.073773 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9773
|
||
|
||
Printed all single excitations greater than 0.190917
|
||
|
||
Printed all double excitations greater than 0.059589
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.2758 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.4380 %
|
||
|
||
Double Excitation Contribution : 8.5620 %
|
||
|
||
||T1||/||T2|| : 3.2680
|
||
|
||
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 | | 0.396241 |
|
||
| 1 1 | 2 1 | 2 | | -0.468388 |
|
||
| 1 1 | 3 1 | 3 | | 0.700791 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.085449 |
|
||
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.058612 |
|
||
| 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | -0.088269 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.083305 |
|
||
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | 0.095567 |
|
||
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.080342 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9532
|
||
|
||
Printed all single excitations greater than 0.191246
|
||
|
||
Printed all double excitations greater than 0.058522
|
||
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= 0.214553
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.126388 3.439192
|
||
2 0.214553 5.838290
|
||
|
||
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 -7.807609328925602
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.4392 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.6540 %
|
||
|
||
Double Excitation Contribution : 10.3460 %
|
||
|
||
||T1||/||T2|| : 2.9437
|
||
|
||
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 | | 0.841723 |
|
||
| 1 1 | 2 1 | 2 | | 0.359019 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.104990 |
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.081391 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.127769 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.103095 |
|
||
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.099821 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.089089 |
|
||
| 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | -0.076007 |
|
||
| 1 1 1 1 | 15 1 1 1 | 15 1 | 106 | 0.072402 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9544
|
||
|
||
Printed all single excitations greater than 0.189372
|
||
|
||
Printed all double excitations greater than 0.064330
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.8383 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.1229 %
|
||
|
||
Double Excitation Contribution : 8.8771 %
|
||
|
||
||T1||/||T2|| : 3.2039
|
||
|
||
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 | | -0.192500 |
|
||
| 1 1 | 2 1 | 2 | | 0.682462 |
|
||
| 1 1 | 3 1 | 3 | | 0.591032 |
|
||
| 1 1 | 6 1 | 6 | | 0.208042 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076091 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.093008 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.067613 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.070460 |
|
||
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.082092 |
|
||
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.080254 |
|
||
| 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | -0.074724 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.065796 |
|
||
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | 0.084628 |
|
||
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.073773 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9773
|
||
|
||
Printed all single excitations greater than 0.190917
|
||
|
||
Printed all double excitations greater than 0.059589
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.126388
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.126388 3.439192
|
||
|
||
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 -7.895774576228965
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.4392 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.6540 %
|
||
|
||
Double Excitation Contribution : 10.3460 %
|
||
|
||
||T1||/||T2|| : 2.9437
|
||
|
||
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 | | 0.841723 |
|
||
| 1 1 | 2 1 | 2 | | 0.359019 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.104990 |
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.081391 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.127769 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.103095 |
|
||
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.099821 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.089089 |
|
||
| 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | -0.076007 |
|
||
| 1 1 1 1 | 15 1 1 1 | 15 1 | 106 | 0.072402 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9544
|
||
|
||
Printed all single excitations greater than 0.189372
|
||
|
||
Printed all double excitations greater than 0.064330
|
||
|
||
--------------------------
|
||
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= 0.222333
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1122163988 3.0535635428
|
||
2 0.2018944718 5.4938280409
|
||
3 0.2223330165 6.0499891352
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.909946149106288
|
||
@@ 1 2 -7.820268076159282
|
||
@@ 1 3 -7.799829531395323
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.0536 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6273 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.3727 %
|
||
|
||
||T1||/||T2|| : 8.4764
|
||
|
||
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 | | 0.831770 |
|
||
| 1 1 | 2 1 | 2 | | 0.346186 |
|
||
| 1 1 | 3 1 | 3 | | -0.289902 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.034112 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.038136 |
|
||
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.041321 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.042176 |
|
||
| 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | -0.030301 |
|
||
| 1 1 1 1 | 13 1 1 1 | 13 1 | (-) 79 | -0.026678 |
|
||
| 1 1 1 1 | 15 1 1 1 | 15 1 | (-) 106 | 0.035439 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9512
|
||
|
||
|
||
Printed all single excitations greater than 0.198623
|
||
|
||
|
||
Printed all double excitations greater than 0.023432
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.4938 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1940 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.8060 %
|
||
|
||
||T1||/||T2|| : 7.3736
|
||
|
||
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 | | 0.500251 |
|
||
| 1 1 | 3 1 | 3 | | 0.748537 |
|
||
| 1 1 | 4 1 | 4 | | 0.218208 |
|
||
| 1 1 | 7 1 | 7 | | -0.246961 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.027806 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.049217 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.044405 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.031437 |
|
||
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | 0.034410 |
|
||
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.031646 |
|
||
| 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | 0.032224 |
|
||
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.037404 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9643
|
||
|
||
|
||
Printed all single excitations greater than 0.198186
|
||
|
||
|
||
Printed all double excitations greater than 0.026878
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0500 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7855 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.2145 %
|
||
|
||
||T1||/||T2|| : 6.6451
|
||
|
||
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 | | -0.513700 |
|
||
| 1 1 | 2 1 | 2 | | 0.631343 |
|
||
| 1 1 | 3 1 | 3 | | -0.309759 |
|
||
| 1 1 | 4 1 | 4 | | -0.299972 |
|
||
| 1 1 | 6 1 | 6 | | 0.288053 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.047952 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.053344 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.046095 |
|
||
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.038470 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.034165 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.032971 |
|
||
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | 0.035639 |
|
||
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.034695 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9720
|
||
|
||
|
||
Printed all single excitations greater than 0.197773
|
||
|
||
|
||
Printed all double excitations greater than 0.029762
|
||
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= 0.222333
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.112216 3.053564
|
||
2 0.201894 5.493828
|
||
3 0.222333 6.049989
|
||
|
||
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 -7.799829531395237
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.0536 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6273 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.3727 %
|
||
|
||
||T1||/||T2|| : 8.4764
|
||
|
||
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 | | 0.831770 |
|
||
| 1 1 | 2 1 | 2 | | 0.346186 |
|
||
| 1 1 | 3 1 | 3 | | -0.289902 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.034112 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.038136 |
|
||
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.041321 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.042176 |
|
||
| 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | -0.030301 |
|
||
| 1 1 1 1 | 13 1 1 1 | 13 1 | (-) 79 | -0.026678 |
|
||
| 1 1 1 1 | 15 1 1 1 | 15 1 | (-) 106 | 0.035439 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9512
|
||
|
||
|
||
Printed all single excitations greater than 0.198623
|
||
|
||
|
||
Printed all double excitations greater than 0.023432
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.4938 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1940 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.8060 %
|
||
|
||
||T1||/||T2|| : 7.3736
|
||
|
||
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 | | 0.500251 |
|
||
| 1 1 | 3 1 | 3 | | 0.748537 |
|
||
| 1 1 | 4 1 | 4 | | 0.218208 |
|
||
| 1 1 | 7 1 | 7 | | -0.246961 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.027806 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.049217 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.044405 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.031437 |
|
||
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | 0.034410 |
|
||
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.031646 |
|
||
| 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | 0.032224 |
|
||
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.037404 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9643
|
||
|
||
|
||
Printed all single excitations greater than 0.198186
|
||
|
||
|
||
Printed all double excitations greater than 0.026878
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0500 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7855 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.2145 %
|
||
|
||
||T1||/||T2|| : 6.6451
|
||
|
||
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 | | -0.513700 |
|
||
| 1 1 | 2 1 | 2 | | 0.631343 |
|
||
| 1 1 | 3 1 | 3 | | -0.309759 |
|
||
| 1 1 | 4 1 | 4 | | -0.299972 |
|
||
| 1 1 | 6 1 | 6 | | 0.288053 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.047952 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.053344 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.046095 |
|
||
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.038470 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.034165 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.032971 |
|
||
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | 0.035639 |
|
||
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.034695 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9720
|
||
|
||
|
||
Printed all single excitations greater than 0.197773
|
||
|
||
|
||
Printed all double excitations greater than 0.029762
|
||
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= 0.201894
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.112216 3.053564
|
||
2 0.201894 5.493828
|
||
|
||
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 -7.820268076159260
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.0536 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6273 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.3727 %
|
||
|
||
||T1||/||T2|| : 8.4764
|
||
|
||
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 | | 0.831770 |
|
||
| 1 1 | 2 1 | 2 | | 0.346186 |
|
||
| 1 1 | 3 1 | 3 | | -0.289902 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.034112 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.038136 |
|
||
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.041321 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.042176 |
|
||
| 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | -0.030301 |
|
||
| 1 1 1 1 | 13 1 1 1 | 13 1 | (-) 79 | -0.026678 |
|
||
| 1 1 1 1 | 15 1 1 1 | 15 1 | (-) 106 | 0.035439 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9512
|
||
|
||
|
||
Printed all single excitations greater than 0.198623
|
||
|
||
|
||
Printed all double excitations greater than 0.023432
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.4938 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1940 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.8060 %
|
||
|
||
||T1||/||T2|| : 7.3736
|
||
|
||
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 | | 0.500251 |
|
||
| 1 1 | 3 1 | 3 | | 0.748537 |
|
||
| 1 1 | 4 1 | 4 | | 0.218208 |
|
||
| 1 1 | 7 1 | 7 | | -0.246961 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.027806 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.049217 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.044405 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.031437 |
|
||
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | 0.034410 |
|
||
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.031646 |
|
||
| 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | 0.032224 |
|
||
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.037404 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9643
|
||
|
||
|
||
Printed all single excitations greater than 0.198186
|
||
|
||
|
||
Printed all double excitations greater than 0.026878
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.112216
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.112216 3.053564
|
||
|
||
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 -7.909946149106288
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.0536 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6273 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.3727 %
|
||
|
||
||T1||/||T2|| : 8.4764
|
||
|
||
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 | | 0.831770 |
|
||
| 1 1 | 2 1 | 2 | | 0.346186 |
|
||
| 1 1 | 3 1 | 3 | | -0.289902 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.034112 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.038136 |
|
||
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.041321 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.042176 |
|
||
| 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | -0.030301 |
|
||
| 1 1 1 1 | 13 1 1 1 | 13 1 | (-) 79 | -0.026678 |
|
||
| 1 1 1 1 | 15 1 1 1 | 15 1 | (-) 106 | 0.035439 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9512
|
||
|
||
|
||
Printed all single excitations greater than 0.198623
|
||
|
||
|
||
Printed all double excitations greater than 0.023432
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.286903
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1624106617 4.4194189145
|
||
2 0.2416557778 6.5757882167
|
||
3 0.2869030029 7.8070278436
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.859751886250517
|
||
@@ 2 2 -7.780506770105207
|
||
@@ 2 3 -7.735259544994482
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.4194 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.5652 %
|
||
|
||
Double Excitation Contribution : 10.4348 %
|
||
|
||
||T1||/||T2|| : 2.9297
|
||
|
||
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 | | 0.757330 |
|
||
| 2 1 | 2 1 | 2 | | 0.512650 |
|
||
| 2 1 | 3 1 | 3 | | -0.203592 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.098449 |
|
||
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.098849 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.090338 |
|
||
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.091928 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.086038 |
|
||
| 2 1 1 1 | 15 1 1 1 | 15 1 | 15 | 0.068451 |
|
||
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.072083 |
|
||
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.067760 |
|
||
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.068494 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9698
|
||
|
||
Printed all single excitations greater than 0.189278
|
||
|
||
Printed all double excitations greater than 0.064606
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5758 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.5644 %
|
||
|
||
Double Excitation Contribution : 9.4356 %
|
||
|
||
||T1||/||T2|| : 3.0981
|
||
|
||
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 | | -0.562397 |
|
||
| 2 1 | 2 1 | 2 | | 0.726225 |
|
||
| 2 1 | 4 1 | 4 | | 0.229372 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.065735 |
|
||
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.074252 |
|
||
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.073687 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.070338 |
|
||
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.091932 |
|
||
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.089987 |
|
||
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.085720 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.084311 |
|
||
| 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.080365 |
|
||
| 2 1 1 1 | 6 3 1 1 | 6 3 | 54 | -0.063993 |
|
||
| 2 1 1 1 | 11 3 1 1 | 11 3 | 59 | 0.066122 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9810
|
||
|
||
Printed all single excitations greater than 0.190331
|
||
|
||
Printed all double excitations greater than 0.061435
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8070 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.5587 %
|
||
|
||
Double Excitation Contribution : 9.4413 %
|
||
|
||
||T1||/||T2|| : 3.0971
|
||
|
||
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 | | 0.917565 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | 0.104790 |
|
||
| 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.118917 |
|
||
| 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | -0.101929 |
|
||
| 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.124265 |
|
||
| 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.109083 |
|
||
| 2 1 1 1 | 2 5 1 1 | 2 5 | 98 | -0.065684 |
|
||
| 2 1 1 1 | 5 5 1 1 | 5 5 | 101 | -0.065484 |
|
||
| 2 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.082233 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9592
|
||
|
||
Printed all single excitations greater than 0.190325
|
||
|
||
Printed all double excitations greater than 0.061453
|
||
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= 0.286903
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.162411 4.419419
|
||
2 0.241656 6.575788
|
||
3 0.286903 7.807028
|
||
|
||
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 -7.735259544994483
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.4194 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.5652 %
|
||
|
||
Double Excitation Contribution : 10.4348 %
|
||
|
||
||T1||/||T2|| : 2.9297
|
||
|
||
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 | | 0.757330 |
|
||
| 2 1 | 2 1 | 2 | | 0.512650 |
|
||
| 2 1 | 3 1 | 3 | | -0.203592 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.098449 |
|
||
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.098849 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.090338 |
|
||
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.091928 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.086038 |
|
||
| 2 1 1 1 | 15 1 1 1 | 15 1 | 15 | 0.068451 |
|
||
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.072083 |
|
||
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.067760 |
|
||
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.068494 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9698
|
||
|
||
Printed all single excitations greater than 0.189278
|
||
|
||
Printed all double excitations greater than 0.064606
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5758 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.5644 %
|
||
|
||
Double Excitation Contribution : 9.4356 %
|
||
|
||
||T1||/||T2|| : 3.0981
|
||
|
||
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 | | -0.562397 |
|
||
| 2 1 | 2 1 | 2 | | 0.726225 |
|
||
| 2 1 | 4 1 | 4 | | 0.229372 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.065735 |
|
||
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.074252 |
|
||
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.073687 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.070338 |
|
||
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.091932 |
|
||
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.089987 |
|
||
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.085720 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.084311 |
|
||
| 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.080365 |
|
||
| 2 1 1 1 | 6 3 1 1 | 6 3 | 54 | -0.063993 |
|
||
| 2 1 1 1 | 11 3 1 1 | 11 3 | 59 | 0.066122 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9810
|
||
|
||
Printed all single excitations greater than 0.190331
|
||
|
||
Printed all double excitations greater than 0.061435
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8070 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.5587 %
|
||
|
||
Double Excitation Contribution : 9.4413 %
|
||
|
||
||T1||/||T2|| : 3.0971
|
||
|
||
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 | | 0.917565 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | 0.104790 |
|
||
| 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.118917 |
|
||
| 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | -0.101929 |
|
||
| 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.124265 |
|
||
| 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.109083 |
|
||
| 2 1 1 1 | 2 5 1 1 | 2 5 | 98 | -0.065684 |
|
||
| 2 1 1 1 | 5 5 1 1 | 5 5 | 101 | -0.065484 |
|
||
| 2 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.082233 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9592
|
||
|
||
Printed all single excitations greater than 0.190325
|
||
|
||
Printed all double excitations greater than 0.061453
|
||
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= 0.241656
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.162411 4.419419
|
||
2 0.241656 6.575788
|
||
|
||
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 -7.780506770105207
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.4194 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.5652 %
|
||
|
||
Double Excitation Contribution : 10.4348 %
|
||
|
||
||T1||/||T2|| : 2.9297
|
||
|
||
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 | | 0.757330 |
|
||
| 2 1 | 2 1 | 2 | | 0.512650 |
|
||
| 2 1 | 3 1 | 3 | | -0.203592 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.098449 |
|
||
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.098849 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.090338 |
|
||
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.091928 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.086038 |
|
||
| 2 1 1 1 | 15 1 1 1 | 15 1 | 15 | 0.068451 |
|
||
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.072083 |
|
||
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.067760 |
|
||
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.068494 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9698
|
||
|
||
Printed all single excitations greater than 0.189278
|
||
|
||
Printed all double excitations greater than 0.064606
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5758 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.5644 %
|
||
|
||
Double Excitation Contribution : 9.4356 %
|
||
|
||
||T1||/||T2|| : 3.0981
|
||
|
||
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 | | -0.562397 |
|
||
| 2 1 | 2 1 | 2 | | 0.726225 |
|
||
| 2 1 | 4 1 | 4 | | 0.229372 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.065735 |
|
||
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.074252 |
|
||
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.073687 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.070338 |
|
||
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.091932 |
|
||
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.089987 |
|
||
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.085720 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.084311 |
|
||
| 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.080365 |
|
||
| 2 1 1 1 | 6 3 1 1 | 6 3 | 54 | -0.063993 |
|
||
| 2 1 1 1 | 11 3 1 1 | 11 3 | 59 | 0.066122 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9810
|
||
|
||
Printed all single excitations greater than 0.190331
|
||
|
||
Printed all double excitations greater than 0.061435
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.162411
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.162411 4.419419
|
||
|
||
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 -7.859751886250517
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.4194 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.5652 %
|
||
|
||
Double Excitation Contribution : 10.4348 %
|
||
|
||
||T1||/||T2|| : 2.9297
|
||
|
||
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 | | 0.757330 |
|
||
| 2 1 | 2 1 | 2 | | 0.512650 |
|
||
| 2 1 | 3 1 | 3 | | -0.203592 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.098449 |
|
||
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.098849 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.090338 |
|
||
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.091928 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.086038 |
|
||
| 2 1 1 1 | 15 1 1 1 | 15 1 | 15 | 0.068451 |
|
||
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.072083 |
|
||
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.067760 |
|
||
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.068494 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9698
|
||
|
||
Printed all single excitations greater than 0.189278
|
||
|
||
Printed all double excitations greater than 0.064606
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.273234
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1506317302 4.0988978854
|
||
2 0.2378866229 6.4732242934
|
||
3 0.2732340233 7.4350759865
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.871530817693468
|
||
@@ 2 2 -7.784275925045924
|
||
@@ 2 3 -7.748928524647887
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.0989 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0292 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.9708 %
|
||
|
||
||T1||/||T2|| : 7.0527
|
||
|
||
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 | | 0.726178 |
|
||
| 2 1 | 2 1 | 2 | | 0.558995 |
|
||
| 2 1 | 3 1 | 3 | | -0.315611 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.041504 |
|
||
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.042887 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.037653 |
|
||
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.040696 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.038495 |
|
||
| 2 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.028099 |
|
||
| 2 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | -0.030523 |
|
||
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.030364 |
|
||
| 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.030375 |
|
||
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.028205 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9757
|
||
|
||
|
||
Printed all single excitations greater than 0.198019
|
||
|
||
|
||
Printed all double excitations greater than 0.028077
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.4732 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6864 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.3136 %
|
||
|
||
||T1||/||T2|| : 6.4979
|
||
|
||
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 | | 0.657977 |
|
||
| 2 1 | 2 1 | 2 | | -0.657851 |
|
||
| 2 1 | 3 1 | 3 | | 0.213581 |
|
||
| 2 1 | 4 1 | 4 | | -0.228927 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.040540 |
|
||
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.043280 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.036505 |
|
||
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.043444 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.042113 |
|
||
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.039216 |
|
||
| 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.040396 |
|
||
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.034864 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.036931 |
|
||
| 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | 0.034265 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9895
|
||
|
||
|
||
Printed all single excitations greater than 0.197673
|
||
|
||
|
||
Printed all double excitations greater than 0.030421
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4351 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8492 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.1508 %
|
||
|
||
||T1||/||T2|| : 6.7449
|
||
|
||
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 | | 0.363129 |
|
||
| 2 1 | 3 1 | 3 | | 0.887085 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | -0.053362 |
|
||
| 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.050486 |
|
||
| 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | 0.042601 |
|
||
| 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.044068 |
|
||
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.046006 |
|
||
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | 0.031420 |
|
||
| 2 1 1 1 | 7 5 1 1 | 7 5 | (-) 103 | -0.031309 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9654
|
||
|
||
|
||
Printed all single excitations greater than 0.197837
|
||
|
||
|
||
Printed all double excitations greater than 0.029331
|
||
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= 0.273234
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.150632 4.098898
|
||
2 0.237887 6.473224
|
||
3 0.273234 7.435076
|
||
|
||
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 -7.748928524647887
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.0989 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0292 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.9708 %
|
||
|
||
||T1||/||T2|| : 7.0527
|
||
|
||
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 | | 0.726178 |
|
||
| 2 1 | 2 1 | 2 | | 0.558995 |
|
||
| 2 1 | 3 1 | 3 | | -0.315611 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.041504 |
|
||
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.042887 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.037653 |
|
||
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.040696 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.038495 |
|
||
| 2 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.028099 |
|
||
| 2 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | -0.030523 |
|
||
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.030364 |
|
||
| 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.030375 |
|
||
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.028205 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9757
|
||
|
||
|
||
Printed all single excitations greater than 0.198019
|
||
|
||
|
||
Printed all double excitations greater than 0.028077
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.4732 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6864 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.3136 %
|
||
|
||
||T1||/||T2|| : 6.4979
|
||
|
||
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 | | 0.657977 |
|
||
| 2 1 | 2 1 | 2 | | -0.657851 |
|
||
| 2 1 | 3 1 | 3 | | 0.213581 |
|
||
| 2 1 | 4 1 | 4 | | -0.228927 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.040540 |
|
||
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.043280 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.036505 |
|
||
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.043444 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.042113 |
|
||
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.039216 |
|
||
| 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.040396 |
|
||
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.034864 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.036931 |
|
||
| 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | 0.034265 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9895
|
||
|
||
|
||
Printed all single excitations greater than 0.197673
|
||
|
||
|
||
Printed all double excitations greater than 0.030421
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4351 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8492 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.1508 %
|
||
|
||
||T1||/||T2|| : 6.7449
|
||
|
||
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 | | 0.363129 |
|
||
| 2 1 | 3 1 | 3 | | 0.887085 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | -0.053362 |
|
||
| 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.050486 |
|
||
| 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | 0.042601 |
|
||
| 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.044068 |
|
||
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.046006 |
|
||
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | 0.031420 |
|
||
| 2 1 1 1 | 7 5 1 1 | 7 5 | (-) 103 | -0.031309 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9654
|
||
|
||
|
||
Printed all single excitations greater than 0.197837
|
||
|
||
|
||
Printed all double excitations greater than 0.029331
|
||
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= 0.237887
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.150632 4.098898
|
||
2 0.237887 6.473224
|
||
|
||
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 -7.784275925045924
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.0989 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0292 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.9708 %
|
||
|
||
||T1||/||T2|| : 7.0527
|
||
|
||
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 | | 0.726178 |
|
||
| 2 1 | 2 1 | 2 | | 0.558995 |
|
||
| 2 1 | 3 1 | 3 | | -0.315611 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.041504 |
|
||
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.042887 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.037653 |
|
||
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.040696 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.038495 |
|
||
| 2 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.028099 |
|
||
| 2 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | -0.030523 |
|
||
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.030364 |
|
||
| 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.030375 |
|
||
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.028205 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9757
|
||
|
||
|
||
Printed all single excitations greater than 0.198019
|
||
|
||
|
||
Printed all double excitations greater than 0.028077
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.4732 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6864 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.3136 %
|
||
|
||
||T1||/||T2|| : 6.4979
|
||
|
||
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 | | 0.657977 |
|
||
| 2 1 | 2 1 | 2 | | -0.657851 |
|
||
| 2 1 | 3 1 | 3 | | 0.213581 |
|
||
| 2 1 | 4 1 | 4 | | -0.228927 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.040540 |
|
||
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.043280 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.036505 |
|
||
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.043444 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.042113 |
|
||
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.039216 |
|
||
| 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.040396 |
|
||
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.034864 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.036931 |
|
||
| 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | 0.034265 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9895
|
||
|
||
|
||
Printed all single excitations greater than 0.197673
|
||
|
||
|
||
Printed all double excitations greater than 0.030421
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.150632
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.150632 4.098898
|
||
|
||
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 -7.871530817693468
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.0989 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0292 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.9708 %
|
||
|
||
||T1||/||T2|| : 7.0527
|
||
|
||
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 | | 0.726178 |
|
||
| 2 1 | 2 1 | 2 | | 0.558995 |
|
||
| 2 1 | 3 1 | 3 | | -0.315611 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.041504 |
|
||
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.042887 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.037653 |
|
||
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.040696 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.038495 |
|
||
| 2 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.028099 |
|
||
| 2 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | -0.030523 |
|
||
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.030364 |
|
||
| 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.030375 |
|
||
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.028205 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9757
|
||
|
||
|
||
Printed all single excitations greater than 0.198019
|
||
|
||
|
||
Printed all double excitations greater than 0.028077
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.286903
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1624106617 4.4194189145
|
||
2 0.2416557778 6.5757882167
|
||
3 0.2869030029 7.8070278436
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.859751886250517
|
||
@@ 3 2 -7.780506770105205
|
||
@@ 3 3 -7.735259544994482
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.4194 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.5652 %
|
||
|
||
Double Excitation Contribution : 10.4348 %
|
||
|
||
||T1||/||T2|| : 2.9297
|
||
|
||
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 | | 0.757330 |
|
||
| 3 1 | 2 1 | 2 | | 0.512650 |
|
||
| 3 1 | 3 1 | 3 | | -0.203592 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.098449 |
|
||
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.098849 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.090338 |
|
||
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.091928 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.086038 |
|
||
| 3 1 1 1 | 15 1 1 1 | 15 1 | 15 | 0.068451 |
|
||
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.072083 |
|
||
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.067760 |
|
||
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.068494 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9698
|
||
|
||
Printed all single excitations greater than 0.189278
|
||
|
||
Printed all double excitations greater than 0.064606
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5758 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.5644 %
|
||
|
||
Double Excitation Contribution : 9.4356 %
|
||
|
||
||T1||/||T2|| : 3.0981
|
||
|
||
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 | | -0.562397 |
|
||
| 3 1 | 2 1 | 2 | | 0.726225 |
|
||
| 3 1 | 4 1 | 4 | | 0.229372 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.065735 |
|
||
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.074252 |
|
||
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.073687 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.070338 |
|
||
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.091932 |
|
||
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.089987 |
|
||
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.085720 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.084311 |
|
||
| 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.080365 |
|
||
| 3 1 1 1 | 6 3 1 1 | 6 3 | 54 | -0.063993 |
|
||
| 3 1 1 1 | 11 3 1 1 | 11 3 | 59 | 0.066122 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9810
|
||
|
||
Printed all single excitations greater than 0.190331
|
||
|
||
Printed all double excitations greater than 0.061435
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8070 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.5587 %
|
||
|
||
Double Excitation Contribution : 9.4413 %
|
||
|
||
||T1||/||T2|| : 3.0971
|
||
|
||
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 | | 0.917565 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | 0.104790 |
|
||
| 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.118917 |
|
||
| 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | -0.101929 |
|
||
| 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.124265 |
|
||
| 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.109083 |
|
||
| 3 1 1 1 | 2 5 1 1 | 2 5 | 98 | -0.065684 |
|
||
| 3 1 1 1 | 5 5 1 1 | 5 5 | 101 | -0.065484 |
|
||
| 3 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.082233 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9592
|
||
|
||
Printed all single excitations greater than 0.190325
|
||
|
||
Printed all double excitations greater than 0.061453
|
||
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= 0.286903
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.162411 4.419419
|
||
2 0.241656 6.575788
|
||
3 0.286903 7.807028
|
||
|
||
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 -7.735259544994481
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.4194 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.5652 %
|
||
|
||
Double Excitation Contribution : 10.4348 %
|
||
|
||
||T1||/||T2|| : 2.9297
|
||
|
||
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 | | 0.757330 |
|
||
| 3 1 | 2 1 | 2 | | 0.512650 |
|
||
| 3 1 | 3 1 | 3 | | -0.203592 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.098449 |
|
||
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.098849 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.090338 |
|
||
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.091928 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.086038 |
|
||
| 3 1 1 1 | 15 1 1 1 | 15 1 | 15 | 0.068451 |
|
||
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.072083 |
|
||
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.067760 |
|
||
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.068494 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9698
|
||
|
||
Printed all single excitations greater than 0.189278
|
||
|
||
Printed all double excitations greater than 0.064606
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5758 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.5644 %
|
||
|
||
Double Excitation Contribution : 9.4356 %
|
||
|
||
||T1||/||T2|| : 3.0981
|
||
|
||
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 | | -0.562397 |
|
||
| 3 1 | 2 1 | 2 | | 0.726225 |
|
||
| 3 1 | 4 1 | 4 | | 0.229372 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.065735 |
|
||
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.074252 |
|
||
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.073687 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.070338 |
|
||
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.091932 |
|
||
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.089987 |
|
||
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.085720 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.084311 |
|
||
| 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.080365 |
|
||
| 3 1 1 1 | 6 3 1 1 | 6 3 | 54 | -0.063993 |
|
||
| 3 1 1 1 | 11 3 1 1 | 11 3 | 59 | 0.066122 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9810
|
||
|
||
Printed all single excitations greater than 0.190331
|
||
|
||
Printed all double excitations greater than 0.061435
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8070 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.5587 %
|
||
|
||
Double Excitation Contribution : 9.4413 %
|
||
|
||
||T1||/||T2|| : 3.0971
|
||
|
||
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 | | 0.917565 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | 0.104790 |
|
||
| 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.118917 |
|
||
| 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | -0.101929 |
|
||
| 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.124265 |
|
||
| 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.109083 |
|
||
| 3 1 1 1 | 2 5 1 1 | 2 5 | 98 | -0.065684 |
|
||
| 3 1 1 1 | 5 5 1 1 | 5 5 | 101 | -0.065484 |
|
||
| 3 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.082233 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9592
|
||
|
||
Printed all single excitations greater than 0.190325
|
||
|
||
Printed all double excitations greater than 0.061453
|
||
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= 0.241656
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.162411 4.419419
|
||
2 0.241656 6.575788
|
||
|
||
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 -7.780506770105205
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.4194 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.5652 %
|
||
|
||
Double Excitation Contribution : 10.4348 %
|
||
|
||
||T1||/||T2|| : 2.9297
|
||
|
||
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 | | 0.757330 |
|
||
| 3 1 | 2 1 | 2 | | 0.512650 |
|
||
| 3 1 | 3 1 | 3 | | -0.203592 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.098449 |
|
||
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.098849 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.090338 |
|
||
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.091928 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.086038 |
|
||
| 3 1 1 1 | 15 1 1 1 | 15 1 | 15 | 0.068451 |
|
||
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.072083 |
|
||
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.067760 |
|
||
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.068494 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9698
|
||
|
||
Printed all single excitations greater than 0.189278
|
||
|
||
Printed all double excitations greater than 0.064606
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5758 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.5644 %
|
||
|
||
Double Excitation Contribution : 9.4356 %
|
||
|
||
||T1||/||T2|| : 3.0981
|
||
|
||
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 | | -0.562397 |
|
||
| 3 1 | 2 1 | 2 | | 0.726225 |
|
||
| 3 1 | 4 1 | 4 | | 0.229372 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.065735 |
|
||
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.074252 |
|
||
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.073687 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.070338 |
|
||
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.091932 |
|
||
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.089987 |
|
||
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.085720 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.084311 |
|
||
| 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.080365 |
|
||
| 3 1 1 1 | 6 3 1 1 | 6 3 | 54 | -0.063993 |
|
||
| 3 1 1 1 | 11 3 1 1 | 11 3 | 59 | 0.066122 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9810
|
||
|
||
Printed all single excitations greater than 0.190331
|
||
|
||
Printed all double excitations greater than 0.061435
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.162411
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.162411 4.419419
|
||
|
||
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 -7.859751886250517
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.4194 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.5652 %
|
||
|
||
Double Excitation Contribution : 10.4348 %
|
||
|
||
||T1||/||T2|| : 2.9297
|
||
|
||
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 | | 0.757330 |
|
||
| 3 1 | 2 1 | 2 | | 0.512650 |
|
||
| 3 1 | 3 1 | 3 | | -0.203592 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.098449 |
|
||
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.098849 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.090338 |
|
||
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.091928 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.086038 |
|
||
| 3 1 1 1 | 15 1 1 1 | 15 1 | 15 | 0.068451 |
|
||
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.072083 |
|
||
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.067760 |
|
||
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.068494 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9698
|
||
|
||
Printed all single excitations greater than 0.189278
|
||
|
||
Printed all double excitations greater than 0.064606
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.273234
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1506317302 4.0988978854
|
||
2 0.2378866229 6.4732242934
|
||
3 0.2732340233 7.4350759865
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.871530817693468
|
||
@@ 3 2 -7.784275925045922
|
||
@@ 3 3 -7.748928524647886
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.0989 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0292 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.9708 %
|
||
|
||
||T1||/||T2|| : 7.0527
|
||
|
||
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 | | 0.726178 |
|
||
| 3 1 | 2 1 | 2 | | 0.558995 |
|
||
| 3 1 | 3 1 | 3 | | -0.315611 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.041504 |
|
||
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.042887 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.037653 |
|
||
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.040696 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.038495 |
|
||
| 3 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.028099 |
|
||
| 3 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | -0.030523 |
|
||
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.030364 |
|
||
| 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.030375 |
|
||
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.028205 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9757
|
||
|
||
|
||
Printed all single excitations greater than 0.198019
|
||
|
||
|
||
Printed all double excitations greater than 0.028077
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.4732 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6864 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.3136 %
|
||
|
||
||T1||/||T2|| : 6.4979
|
||
|
||
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 | | 0.657977 |
|
||
| 3 1 | 2 1 | 2 | | -0.657851 |
|
||
| 3 1 | 3 1 | 3 | | 0.213581 |
|
||
| 3 1 | 4 1 | 4 | | -0.228927 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.040540 |
|
||
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.043280 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.036505 |
|
||
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.043444 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.042113 |
|
||
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.039216 |
|
||
| 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.040396 |
|
||
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.034864 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.036931 |
|
||
| 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | 0.034265 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9895
|
||
|
||
|
||
Printed all single excitations greater than 0.197673
|
||
|
||
|
||
Printed all double excitations greater than 0.030421
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4351 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8492 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.1508 %
|
||
|
||
||T1||/||T2|| : 6.7449
|
||
|
||
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 | | 0.363129 |
|
||
| 3 1 | 3 1 | 3 | | 0.887085 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | -0.053362 |
|
||
| 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.050486 |
|
||
| 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | 0.042601 |
|
||
| 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.044068 |
|
||
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.046006 |
|
||
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | 0.031420 |
|
||
| 3 1 1 1 | 7 5 1 1 | 7 5 | (-) 103 | -0.031309 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9654
|
||
|
||
|
||
Printed all single excitations greater than 0.197837
|
||
|
||
|
||
Printed all double excitations greater than 0.029331
|
||
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= 0.273234
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.150632 4.098898
|
||
2 0.237887 6.473224
|
||
3 0.273234 7.435076
|
||
|
||
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 -7.748928524647885
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.0989 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0292 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.9708 %
|
||
|
||
||T1||/||T2|| : 7.0527
|
||
|
||
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 | | 0.726178 |
|
||
| 3 1 | 2 1 | 2 | | 0.558995 |
|
||
| 3 1 | 3 1 | 3 | | -0.315611 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.041504 |
|
||
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.042887 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.037653 |
|
||
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.040696 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.038495 |
|
||
| 3 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.028099 |
|
||
| 3 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | -0.030523 |
|
||
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.030364 |
|
||
| 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.030375 |
|
||
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.028205 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9757
|
||
|
||
|
||
Printed all single excitations greater than 0.198019
|
||
|
||
|
||
Printed all double excitations greater than 0.028077
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.4732 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6864 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.3136 %
|
||
|
||
||T1||/||T2|| : 6.4979
|
||
|
||
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 | | 0.657977 |
|
||
| 3 1 | 2 1 | 2 | | -0.657851 |
|
||
| 3 1 | 3 1 | 3 | | 0.213581 |
|
||
| 3 1 | 4 1 | 4 | | -0.228927 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.040540 |
|
||
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.043280 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.036505 |
|
||
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.043444 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.042113 |
|
||
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.039216 |
|
||
| 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.040396 |
|
||
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.034864 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.036931 |
|
||
| 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | 0.034265 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9895
|
||
|
||
|
||
Printed all single excitations greater than 0.197673
|
||
|
||
|
||
Printed all double excitations greater than 0.030421
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4351 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8492 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.1508 %
|
||
|
||
||T1||/||T2|| : 6.7449
|
||
|
||
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 | | 0.363129 |
|
||
| 3 1 | 3 1 | 3 | | 0.887085 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | -0.053362 |
|
||
| 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.050486 |
|
||
| 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | 0.042601 |
|
||
| 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.044068 |
|
||
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.046006 |
|
||
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | 0.031420 |
|
||
| 3 1 1 1 | 7 5 1 1 | 7 5 | (-) 103 | -0.031309 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9654
|
||
|
||
|
||
Printed all single excitations greater than 0.197837
|
||
|
||
|
||
Printed all double excitations greater than 0.029331
|
||
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= 0.237887
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.150632 4.098898
|
||
2 0.237887 6.473224
|
||
|
||
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 -7.784275925045922
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.0989 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0292 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.9708 %
|
||
|
||
||T1||/||T2|| : 7.0527
|
||
|
||
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 | | 0.726178 |
|
||
| 3 1 | 2 1 | 2 | | 0.558995 |
|
||
| 3 1 | 3 1 | 3 | | -0.315611 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.041504 |
|
||
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.042887 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.037653 |
|
||
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.040696 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.038495 |
|
||
| 3 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.028099 |
|
||
| 3 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | -0.030523 |
|
||
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.030364 |
|
||
| 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.030375 |
|
||
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.028205 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9757
|
||
|
||
|
||
Printed all single excitations greater than 0.198019
|
||
|
||
|
||
Printed all double excitations greater than 0.028077
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.4732 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6864 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.3136 %
|
||
|
||
||T1||/||T2|| : 6.4979
|
||
|
||
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 | | 0.657977 |
|
||
| 3 1 | 2 1 | 2 | | -0.657851 |
|
||
| 3 1 | 3 1 | 3 | | 0.213581 |
|
||
| 3 1 | 4 1 | 4 | | -0.228927 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.040540 |
|
||
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.043280 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.036505 |
|
||
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.043444 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.042113 |
|
||
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.039216 |
|
||
| 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.040396 |
|
||
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.034864 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.036931 |
|
||
| 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | 0.034265 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9895
|
||
|
||
|
||
Printed all single excitations greater than 0.197673
|
||
|
||
|
||
Printed all double excitations greater than 0.030421
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.150632
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.150632 4.098898
|
||
|
||
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 -7.871530817693468
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.0989 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0292 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.9708 %
|
||
|
||
||T1||/||T2|| : 7.0527
|
||
|
||
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 | | 0.726178 |
|
||
| 3 1 | 2 1 | 2 | | 0.558995 |
|
||
| 3 1 | 3 1 | 3 | | -0.315611 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.041504 |
|
||
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.042887 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.037653 |
|
||
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.040696 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.038495 |
|
||
| 3 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.028099 |
|
||
| 3 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | -0.030523 |
|
||
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.030364 |
|
||
| 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.030375 |
|
||
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.028205 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9757
|
||
|
||
|
||
Printed all single excitations greater than 0.198019
|
||
|
||
|
||
Printed all double excitations greater than 0.028077
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.556730
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2855311965 7.7696990919
|
||
2 0.5328952073 14.5008162282
|
||
3 0.5567297634 15.1493874937
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.736631351417690
|
||
@@ 4 2 -7.489267340666046
|
||
@@ 4 3 -7.465432784493738
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.7697 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.4345 %
|
||
|
||
Double Excitation Contribution : 9.5655 %
|
||
|
||
||T1||/||T2|| : 3.0748
|
||
|
||
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 | | 0.941980 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | 0.116226 |
|
||
| 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | -0.119311 |
|
||
| 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | -0.106694 |
|
||
| 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | 0.113154 |
|
||
| 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.106546 |
|
||
| 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | -0.075347 |
|
||
| 4 1 1 1 | 2 2 1 1 | 2 2 | 589 | -0.065964 |
|
||
| 4 1 1 1 | 4 2 1 1 | 4 2 | 591 | 0.082682 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9836
|
||
|
||
Printed all single excitations greater than 0.190194
|
||
|
||
Printed all double excitations greater than 0.061856
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5008 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 47.9673 %
|
||
|
||
Double Excitation Contribution : 52.0327 %
|
||
|
||
||T1||/||T2|| : 0.9601
|
||
|
||
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 | | 0.358152 |
|
||
| 4 1 | 3 1 | 3 | | 0.580233 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.202301 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.208124 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | 0.196514 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | -0.208124 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.197117 |
|
||
| 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | 0.202875 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | 49 | 0.196514 |
|
||
| 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | 0.202875 |
|
||
| 3 2 1 1 | 3 3 1 1 | 3 3 | 51 | -0.167628 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9050
|
||
|
||
Printed all single excitations greater than 0.138517
|
||
|
||
Printed all double excitations greater than 0.144267
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1494 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 72.8889 %
|
||
|
||
Double Excitation Contribution : 27.1111 %
|
||
|
||
||T1||/||T2|| : 1.6397
|
||
|
||
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 | | 0.846838 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.158263 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.138115 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.141544 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.138115 |
|
||
| 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | -0.107579 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | 49 | -0.141543 |
|
||
| 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | -0.107579 |
|
||
| 3 2 1 1 | 3 3 1 1 | 3 3 | 51 | 0.106000 |
|
||
| 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | 0.115888 |
|
||
| 4 1 1 1 | 3 5 1 1 | 3 5 | 623 | -0.112248 |
|
||
| 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | -0.107834 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9447
|
||
|
||
Printed all single excitations greater than 0.170750
|
||
|
||
Printed all double excitations greater than 0.104137
|
||
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= 0.556730
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.285531 7.769699
|
||
2 0.532895 14.500816
|
||
3 0.556730 15.149387
|
||
|
||
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 -7.465432784493742
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.7697 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.4345 %
|
||
|
||
Double Excitation Contribution : 9.5655 %
|
||
|
||
||T1||/||T2|| : 3.0748
|
||
|
||
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 | | 0.941980 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | 0.116226 |
|
||
| 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | -0.119311 |
|
||
| 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | -0.106694 |
|
||
| 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | 0.113154 |
|
||
| 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.106546 |
|
||
| 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | -0.075347 |
|
||
| 4 1 1 1 | 2 2 1 1 | 2 2 | 589 | -0.065964 |
|
||
| 4 1 1 1 | 4 2 1 1 | 4 2 | 591 | 0.082682 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9836
|
||
|
||
Printed all single excitations greater than 0.190194
|
||
|
||
Printed all double excitations greater than 0.061856
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5008 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 47.9673 %
|
||
|
||
Double Excitation Contribution : 52.0327 %
|
||
|
||
||T1||/||T2|| : 0.9601
|
||
|
||
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 | | 0.358152 |
|
||
| 4 1 | 3 1 | 3 | | 0.580233 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.202301 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.208124 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | 0.196514 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | -0.208124 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.197117 |
|
||
| 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | 0.202875 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | 49 | 0.196514 |
|
||
| 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | 0.202875 |
|
||
| 3 2 1 1 | 3 3 1 1 | 3 3 | 51 | -0.167628 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9050
|
||
|
||
Printed all single excitations greater than 0.138517
|
||
|
||
Printed all double excitations greater than 0.144267
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1494 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 72.8889 %
|
||
|
||
Double Excitation Contribution : 27.1111 %
|
||
|
||
||T1||/||T2|| : 1.6397
|
||
|
||
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 | | 0.846838 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.158263 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.138115 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.141544 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.138115 |
|
||
| 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | -0.107579 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | 49 | -0.141543 |
|
||
| 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | -0.107579 |
|
||
| 3 2 1 1 | 3 3 1 1 | 3 3 | 51 | 0.106000 |
|
||
| 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | 0.115888 |
|
||
| 4 1 1 1 | 3 5 1 1 | 3 5 | 623 | -0.112248 |
|
||
| 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | -0.107834 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9447
|
||
|
||
Printed all single excitations greater than 0.170750
|
||
|
||
Printed all double excitations greater than 0.104137
|
||
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= 0.532895
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.285531 7.769699
|
||
2 0.532895 14.500816
|
||
|
||
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 -7.489267340666045
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.7697 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.4345 %
|
||
|
||
Double Excitation Contribution : 9.5655 %
|
||
|
||
||T1||/||T2|| : 3.0748
|
||
|
||
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 | | 0.941980 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | 0.116226 |
|
||
| 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | -0.119311 |
|
||
| 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | -0.106694 |
|
||
| 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | 0.113154 |
|
||
| 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.106546 |
|
||
| 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | -0.075347 |
|
||
| 4 1 1 1 | 2 2 1 1 | 2 2 | 589 | -0.065964 |
|
||
| 4 1 1 1 | 4 2 1 1 | 4 2 | 591 | 0.082682 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9836
|
||
|
||
Printed all single excitations greater than 0.190194
|
||
|
||
Printed all double excitations greater than 0.061856
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5008 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 47.9673 %
|
||
|
||
Double Excitation Contribution : 52.0327 %
|
||
|
||
||T1||/||T2|| : 0.9601
|
||
|
||
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 | | 0.358152 |
|
||
| 4 1 | 3 1 | 3 | | 0.580233 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.202301 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.208124 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | 0.196514 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | -0.208124 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.197117 |
|
||
| 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | 0.202875 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | 49 | 0.196514 |
|
||
| 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | 0.202875 |
|
||
| 3 2 1 1 | 3 3 1 1 | 3 3 | 51 | -0.167628 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9050
|
||
|
||
Printed all single excitations greater than 0.138517
|
||
|
||
Printed all double excitations greater than 0.144267
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.285531
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.285531 7.769699
|
||
|
||
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 -7.736631351417689
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.7697 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.4345 %
|
||
|
||
Double Excitation Contribution : 9.5655 %
|
||
|
||
||T1||/||T2|| : 3.0748
|
||
|
||
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 | | 0.941980 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | 0.116226 |
|
||
| 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | -0.119311 |
|
||
| 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | -0.106694 |
|
||
| 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | 0.113154 |
|
||
| 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.106546 |
|
||
| 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | -0.075347 |
|
||
| 4 1 1 1 | 2 2 1 1 | 2 2 | 589 | -0.065964 |
|
||
| 4 1 1 1 | 4 2 1 1 | 4 2 | 591 | 0.082682 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9836
|
||
|
||
Printed all single excitations greater than 0.190194
|
||
|
||
Printed all double excitations greater than 0.061856
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.565692
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2853920530 7.7659128039
|
||
2 0.5473539995 14.8942599797
|
||
3 0.5656920518 15.3932637649
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.736770494946645
|
||
@@ 4 2 -7.474808548402484
|
||
@@ 4 3 -7.456470496162435
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.7659 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5806 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.4194 %
|
||
|
||
||T1||/||T2|| : 6.3508
|
||
|
||
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 | | 0.977902 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | -0.059562 |
|
||
| 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | 0.061220 |
|
||
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | 0.054190 |
|
||
| 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | -0.058220 |
|
||
| 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.054888 |
|
||
| 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | 0.039325 |
|
||
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 589 | 0.033947 |
|
||
| 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | -0.042871 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9887
|
||
|
||
|
||
Printed all single excitations greater than 0.197566
|
||
|
||
|
||
Printed all double excitations greater than 0.031109
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.8943 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5052 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.4948 %
|
||
|
||
||T1||/||T2|| : 6.2517
|
||
|
||
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 | | 0.775038 |
|
||
| 4 1 | 3 1 | 3 | | 0.593637 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.047876 |
|
||
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | 0.047538 |
|
||
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.044529 |
|
||
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.043603 |
|
||
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | -0.040660 |
|
||
| 4 1 1 1 | 10 5 1 1 | 10 5 | (-) 630 | 0.033263 |
|
||
| 4 1 1 1 | 4 6 1 1 | 4 6 | (-) 635 | -0.035312 |
|
||
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | -0.035554 |
|
||
| 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | 0.034261 |
|
||
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | 0.032440 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
|
||
Printed all single excitations greater than 0.197489
|
||
|
||
|
||
Printed all double excitations greater than 0.031590
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3933 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6106 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.3894 %
|
||
|
||
||T1||/||T2|| : 6.3915
|
||
|
||
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 | | -0.597540 |
|
||
| 4 1 | 3 1 | 3 | | 0.782517 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.037312 |
|
||
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.037851 |
|
||
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.034630 |
|
||
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.035285 |
|
||
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.033428 |
|
||
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | -0.045120 |
|
||
| 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | 0.045796 |
|
||
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | 0.040182 |
|
||
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | -0.042471 |
|
||
| 4 1 1 1 | 9 9 1 1 | 9 9 | (-) 673 | -0.039773 |
|
||
| 4 1 1 1 | 4 10 1 1 | 4 10 | (-) 679 | -0.031889 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9929
|
||
|
||
|
||
Printed all single excitations greater than 0.197596
|
||
|
||
|
||
Printed all double excitations greater than 0.030915
|
||
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= 0.565692
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.285392 7.765913
|
||
2 0.547354 14.894260
|
||
3 0.565692 15.393264
|
||
|
||
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 -7.456470496162434
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.7659 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5806 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.4194 %
|
||
|
||
||T1||/||T2|| : 6.3508
|
||
|
||
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 | | 0.977902 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | -0.059562 |
|
||
| 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | 0.061220 |
|
||
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | 0.054190 |
|
||
| 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | -0.058220 |
|
||
| 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.054888 |
|
||
| 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | 0.039325 |
|
||
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 589 | 0.033947 |
|
||
| 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | -0.042871 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9887
|
||
|
||
|
||
Printed all single excitations greater than 0.197566
|
||
|
||
|
||
Printed all double excitations greater than 0.031109
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.8943 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5052 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.4948 %
|
||
|
||
||T1||/||T2|| : 6.2517
|
||
|
||
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 | | 0.775038 |
|
||
| 4 1 | 3 1 | 3 | | 0.593637 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.047876 |
|
||
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | 0.047538 |
|
||
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.044529 |
|
||
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.043603 |
|
||
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | -0.040660 |
|
||
| 4 1 1 1 | 10 5 1 1 | 10 5 | (-) 630 | 0.033263 |
|
||
| 4 1 1 1 | 4 6 1 1 | 4 6 | (-) 635 | -0.035312 |
|
||
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | -0.035554 |
|
||
| 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | 0.034261 |
|
||
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | 0.032440 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
|
||
Printed all single excitations greater than 0.197489
|
||
|
||
|
||
Printed all double excitations greater than 0.031590
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3933 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6106 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.3894 %
|
||
|
||
||T1||/||T2|| : 6.3915
|
||
|
||
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 | | -0.597540 |
|
||
| 4 1 | 3 1 | 3 | | 0.782517 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.037312 |
|
||
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.037851 |
|
||
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.034630 |
|
||
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.035285 |
|
||
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.033428 |
|
||
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | -0.045120 |
|
||
| 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | 0.045796 |
|
||
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | 0.040182 |
|
||
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | -0.042471 |
|
||
| 4 1 1 1 | 9 9 1 1 | 9 9 | (-) 673 | -0.039773 |
|
||
| 4 1 1 1 | 4 10 1 1 | 4 10 | (-) 679 | -0.031889 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9929
|
||
|
||
|
||
Printed all single excitations greater than 0.197596
|
||
|
||
|
||
Printed all double excitations greater than 0.030915
|
||
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= 0.547354
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.285392 7.765913
|
||
2 0.547354 14.894260
|
||
|
||
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 -7.474808548402488
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.7659 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5806 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.4194 %
|
||
|
||
||T1||/||T2|| : 6.3508
|
||
|
||
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 | | 0.977902 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | -0.059562 |
|
||
| 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | 0.061220 |
|
||
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | 0.054190 |
|
||
| 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | -0.058220 |
|
||
| 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.054888 |
|
||
| 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | 0.039325 |
|
||
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 589 | 0.033947 |
|
||
| 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | -0.042871 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9887
|
||
|
||
|
||
Printed all single excitations greater than 0.197566
|
||
|
||
|
||
Printed all double excitations greater than 0.031109
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.8943 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5052 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.4948 %
|
||
|
||
||T1||/||T2|| : 6.2517
|
||
|
||
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 | | 0.775038 |
|
||
| 4 1 | 3 1 | 3 | | 0.593637 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.047876 |
|
||
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | 0.047538 |
|
||
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.044529 |
|
||
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.043603 |
|
||
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | -0.040660 |
|
||
| 4 1 1 1 | 10 5 1 1 | 10 5 | (-) 630 | 0.033263 |
|
||
| 4 1 1 1 | 4 6 1 1 | 4 6 | (-) 635 | -0.035312 |
|
||
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | -0.035554 |
|
||
| 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | 0.034261 |
|
||
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | 0.032440 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
|
||
Printed all single excitations greater than 0.197489
|
||
|
||
|
||
Printed all double excitations greater than 0.031590
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.285392
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.285392 7.765913
|
||
|
||
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 -7.736770494946645
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.7659 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5806 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.4194 %
|
||
|
||
||T1||/||T2|| : 6.3508
|
||
|
||
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 | | 0.977902 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | -0.059562 |
|
||
| 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | 0.061220 |
|
||
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | 0.054190 |
|
||
| 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | -0.058220 |
|
||
| 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.054888 |
|
||
| 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | 0.039325 |
|
||
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 589 | 0.033947 |
|
||
| 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | -0.042871 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9887
|
||
|
||
|
||
Printed all single excitations greater than 0.197566
|
||
|
||
|
||
Printed all double excitations greater than 0.031109
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -7.9851804396
|
||
Total MP2 energy: -8.0142018997
|
||
Total CC2 energy: -8.0143196295
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.1357870 | 3.69495 | 29801.803 | 95.41 |
|
||
| ^1A1 | 2 | 0.2216391 | 6.03111 | 48644.153 | 95.73 |
|
||
| ^1A1 | 3 | 0.2370731 | 6.45109 | 52031.523 | 95.91 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.1158011 | 3.15111 | 25415.395 | 99.48 |
|
||
| ^3A1 | 2 | 0.2062396 | 5.61206 | 45264.354 | 99.25 |
|
||
| ^3A1 | 3 | 0.2272205 | 6.18298 | 49869.138 | 98.90 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.1715245 | 4.66742 | 37645.283 | 94.96 |
|
||
| ^1B1 | 2 | 0.2485194 | 6.76256 | 54543.711 | 95.24 |
|
||
| ^1B1 | 3 | 0.2954493 | 8.03958 | 64843.626 | 95.76 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1573988 | 4.28304 | 34545.034 | 99.36 |
|
||
| ^3B1 | 2 | 0.2438078 | 6.63435 | 53509.633 | 98.92 |
|
||
| ^3B1 | 3 | 0.2800190 | 7.61970 | 61457.061 | 99.15 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.1715245 | 4.66742 | 37645.283 | 94.96 |
|
||
| ^1B2 | 2 | 0.2485194 | 6.76256 | 54543.711 | 95.24 |
|
||
| ^1B2 | 3 | 0.2954493 | 8.03958 | 64843.626 | 95.76 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1573988 | 4.28304 | 34545.034 | 99.36 |
|
||
| ^3B2 | 2 | 0.2438078 | 6.63435 | 53509.633 | 98.92 |
|
||
| ^3B2 | 3 | 0.2800190 | 7.61970 | 61457.061 | 99.15 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.2930330 | 7.97383 | 64313.300 | 95.25 |
|
||
| ^1A2 | 2 | 0.5555577 | 15.11749 | 121930.826 | 94.50 |
|
||
| ^1A2 | 3 | 0.5760034 | 15.67385 | 126418.125 | 95.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.2941530 | 8.00431 | 64559.119 | 99.06 |
|
||
| ^3A2 | 2 | 0.5570327 | 15.15763 | 122254.542 | 99.11 |
|
||
| ^3A2 | 3 | 0.5746433 | 15.63684 | 126119.617 | 99.11 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -7.8785326239
|
||
2 ^1A1 -7.7926805580
|
||
3 ^1A1 -7.7772465631
|
||
1 ^3A1 -7.8985185703
|
||
2 ^3A1 -7.8080800554
|
||
3 ^3A1 -7.7870991166
|
||
1 ^1B1 -7.8427950988
|
||
2 ^1B1 -7.7658001926
|
||
3 ^1B1 -7.7188703260
|
||
1 ^3B1 -7.8569208713
|
||
2 ^3B1 -7.7705118023
|
||
3 ^3B1 -7.7343006546
|
||
1 ^1B2 -7.8427950988
|
||
2 ^1B2 -7.7658001926
|
||
3 ^1B2 -7.7188703260
|
||
1 ^3B2 -7.8569208713
|
||
2 ^3B2 -7.7705118023
|
||
3 ^3B2 -7.7343006546
|
||
1 ^1A2 -7.7212866725
|
||
2 ^1A2 -7.4587619034
|
||
3 ^1A2 -7.4383162624
|
||
1 ^3A2 -7.7201666376
|
||
2 ^3A2 -7.4572869429
|
||
3 ^3A2 -7.4396763653
|
||
|
||
|
||
Total SCF energy: -7.9851804396
|
||
Total RSTAR energy: -8.0143196295
|
||
Total CCSD energy: -8.0221625391
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.1263879 | 3.43919 | 27738.948 | 89.65 |
|
||
| ^1A1 | 2 | 0.2145532 | 5.83829 | 47088.988 | 91.12 |
|
||
| ^1A1 | 3 | 0.2306310 | 6.27579 | 50617.646 | 91.44 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.1122164 | 3.05356 | 24628.655 | 98.63 |
|
||
| ^3A1 | 2 | 0.2018945 | 5.49383 | 44310.710 | 98.19 |
|
||
| ^3A1 | 3 | 0.2223330 | 6.04999 | 48796.454 | 97.79 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.1624107 | 4.41942 | 35645.019 | 89.57 |
|
||
| ^1B1 | 2 | 0.2416558 | 6.57579 | 53037.311 | 90.56 |
|
||
| ^1B1 | 3 | 0.2869030 | 7.80703 | 62967.929 | 90.56 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1506317 | 4.09890 | 33059.841 | 98.03 |
|
||
| ^3B1 | 2 | 0.2378866 | 6.47322 | 52210.076 | 97.69 |
|
||
| ^3B1 | 3 | 0.2732340 | 7.43508 | 59967.933 | 97.85 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.1624107 | 4.41942 | 35645.019 | 89.57 |
|
||
| ^1B2 | 2 | 0.2416558 | 6.57579 | 53037.311 | 90.56 |
|
||
| ^1B2 | 3 | 0.2869030 | 7.80703 | 62967.929 | 90.56 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1506317 | 4.09890 | 33059.841 | 98.03 |
|
||
| ^3B2 | 2 | 0.2378866 | 6.47322 | 52210.076 | 97.69 |
|
||
| ^3B2 | 3 | 0.2732340 | 7.43508 | 59967.933 | 97.85 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.2855312 | 7.76970 | 62666.853 | 90.43 |
|
||
| ^1A2 | 2 | 0.5328952 | 14.50082 | 116956.977 | 47.97 |
|
||
| ^1A2 | 3 | 0.5567298 | 15.14939 | 122188.057 | 72.89 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.2853920 | 7.76591 | 62636.313 | 97.58 |
|
||
| ^3A2 | 2 | 0.5473540 | 14.89426 | 120130.314 | 97.51 |
|
||
| ^3A2 | 3 | 0.5656920 | 15.39326 | 124155.051 | 97.61 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -7.8957745922
|
||
2 ^1A1 -7.8076093229
|
||
3 ^1A1 -7.7915315712
|
||
1 ^3A1 -7.9099461289
|
||
2 ^3A1 -7.8202680869
|
||
3 ^3A1 -7.7998295326
|
||
1 ^1B1 -7.8597518826
|
||
2 ^1B1 -7.7805067659
|
||
3 ^1B1 -7.7352595396
|
||
1 ^3B1 -7.8715308188
|
||
2 ^3B1 -7.7842759260
|
||
3 ^3B1 -7.7489285282
|
||
1 ^1B2 -7.8597518826
|
||
2 ^1B2 -7.7805067659
|
||
3 ^1B2 -7.7352595396
|
||
1 ^3B2 -7.8715308188
|
||
2 ^3B2 -7.7842759260
|
||
3 ^3B2 -7.7489285282
|
||
1 ^1A2 -7.7366313470
|
||
2 ^1A2 -7.4892673384
|
||
3 ^1A2 -7.4654327813
|
||
1 ^3A2 -7.7367704971
|
||
2 ^3A2 -7.4748085514
|
||
3 ^3A2 -7.4564704997
|
||
|
||
|
||
Total SCF energy: -7.9851804396
|
||
Total RSTAR energy: -8.0221625391
|
||
Total CC3 energy: -8.0221625479
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.1263880 | 3.43919 | 27738.953 | 89.65 |
|
||
| ^1A1 | 2 | 0.2145532 | 5.83829 | 47088.988 | 91.12 |
|
||
| ^1A1 | 3 | 0.2306310 | 6.27579 | 50617.648 | 91.44 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.1122164 | 3.05356 | 24628.653 | 98.63 |
|
||
| ^3A1 | 2 | 0.2018945 | 5.49383 | 44310.714 | 98.19 |
|
||
| ^3A1 | 3 | 0.2223330 | 6.04999 | 48796.456 | 97.79 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.1624107 | 4.41942 | 35645.020 | 89.57 |
|
||
| ^1B1 | 2 | 0.2416558 | 6.57579 | 53037.312 | 90.56 |
|
||
| ^1B1 | 3 | 0.2869030 | 7.80703 | 62967.930 | 90.56 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1506317 | 4.09890 | 33059.843 | 98.03 |
|
||
| ^3B1 | 2 | 0.2378866 | 6.47322 | 52210.078 | 97.69 |
|
||
| ^3B1 | 3 | 0.2732340 | 7.43508 | 59967.936 | 97.85 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.1624107 | 4.41942 | 35645.020 | 89.57 |
|
||
| ^1B2 | 2 | 0.2416558 | 6.57579 | 53037.312 | 90.56 |
|
||
| ^1B2 | 3 | 0.2869030 | 7.80703 | 62967.930 | 90.56 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1506317 | 4.09890 | 33059.843 | 98.03 |
|
||
| ^3B2 | 2 | 0.2378866 | 6.47322 | 52210.078 | 97.69 |
|
||
| ^3B2 | 3 | 0.2732340 | 7.43508 | 59967.936 | 97.85 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.2855312 | 7.76970 | 62666.854 | 90.43 |
|
||
| ^1A2 | 2 | 0.5328952 | 14.50082 | 116956.978 | 47.97 |
|
||
| ^1A2 | 3 | 0.5567298 | 15.14939 | 122188.058 | 72.89 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.2853921 | 7.76591 | 62636.315 | 97.58 |
|
||
| ^3A2 | 2 | 0.5473540 | 14.89426 | 120130.316 | 97.51 |
|
||
| ^3A2 | 3 | 0.5656921 | 15.39326 | 124155.053 | 97.61 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -7.8957745762
|
||
2 ^1A1 -7.8076093289
|
||
3 ^1A1 -7.7915315718
|
||
1 ^3A1 -7.9099461491
|
||
2 ^3A1 -7.8202680762
|
||
3 ^3A1 -7.7998295314
|
||
1 ^1B1 -7.8597518863
|
||
2 ^1B1 -7.7805067701
|
||
3 ^1B1 -7.7352595450
|
||
1 ^3B1 -7.8715308177
|
||
2 ^3B1 -7.7842759250
|
||
3 ^3B1 -7.7489285246
|
||
1 ^1B2 -7.8597518863
|
||
2 ^1B2 -7.7805067701
|
||
3 ^1B2 -7.7352595450
|
||
1 ^3B2 -7.8715308177
|
||
2 ^3B2 -7.7842759250
|
||
3 ^3B2 -7.7489285246
|
||
1 ^1A2 -7.7366313514
|
||
2 ^1A2 -7.4892673407
|
||
3 ^1A2 -7.4654327845
|
||
1 ^3A2 -7.7367704949
|
||
2 ^3A2 -7.4748085484
|
||
3 ^3A2 -7.4564704962
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 805.118 211.809
|
||
|
||
|
||
Date and time (Linux) : Sat Jan 18 07:30:27 2020
|
||
Host name : nazare109
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 13 minutes 29 seconds
|
||
Total wall time used in DALTON: 3 minutes 33 seconds
|
||
|
||
|
||
Date and time (Linux) : Sat Jan 18 07:30:27 2020
|
||
Host name : nazare109
|